Lists of PDB Codes etc. for Mitchell et al.
List of 351 PDB codes for BLEEP-1, List of 188 PDB codes for BLEEP-2,
List of 90 test PDB codes, List of 9 serine proteinase PDB codes
Details of 351 PDB codes,
Details of 188 PDB codes
List of 198 PDB codes for metals
List of 304 moieties from the PDB used in SATIS survey
List of 309 entries from the CSD used in SATIS survey
The following 351 PDB codes constitute the dataset used to
generate BLEEP-1. They also constitute the set used
in a survey of the occurrence of SATIS connectivity codes
in moieties represented in PDB files.
For further information on these structures, click
here.
148l 152l 154l 183l 1aba 1abo 1adl 1ads 1aiz 1aky
1alk 1ami 1amj 1amt 1aoc 1aoz 1aph 1apm 1arc 1aru
1asw 1bbh 1bcx 1bel 1ben 1bfb 1bhp 1bic 1bkf 1bmd
1btl 1btn 1bvc 1byb 1cag 1can 1caz 1cb2 1cbn 1cdg
1ceg 1cel 1cfb 1chm 1cka 1cle 1cll 1cmb 1cmc 1cmp
1cnx 1coy 1csn 1csr 1ctf 1ctj 1cyd 1cyo 1daa 1dad
1dag 1dbs 1ddt 1det 1dif 1dkx 1dmb 1dor 1dpg 1drb
1drf 1dyr 1eas 1eau 1ecf 1emd 1eno 1epm 1epn 1eta
1fdx 1fel 1fil 1fiv 1fkg 1flr 1fmb 1fmc 1fnb 1fnc
1frb 1frd 1frp 1fua 1gaf 1gah 1gar 1gd1 1gdo 1ghb
1gia 1gky 1gma 1gmp 1gnr 1gof 1gpb 1gra 1grg 1gsa
1gse 1han 1hck 1hfc 1hgx 1hiv 1hml 1hne 1hnl 1hpm
1hsb 1hsl 1hug 1hur 1hxn 1hxp 1iag 1ida 1igs 1inc
1iso 1isu 1ivd 1jrs 1kap 1kel 1knt 1lam 1lcf 1lcp
1lec 1len 1les 1lic 1lin 1lkl 1llo 1lma 1lmc 1lob
1loc 1luc 1lzb 1mai 1mbd 1mdc 1mdl 1mfa 1mka 1mrk
1mtr 1mzm 1nba 1nci 1nco 1nfp 1nhk 1nhp 1nic 1nnc
1oen 1olb 1opb 1orb 1ova 1oyb 1p02 1pbe 1pbp 1pca
1pch 1pda 1phc 1phe 1php 1pii 1pip 1pk4 1pnf 1pob
1pot 1ppa 1ppf 1ppk 1ppl 1ppn 1ppp 1puc 1ras 1rbw
1rca 1rcd 1rcf 1rdn 1rie 1rn1 1rn4 1rnc 1rnn 1rpg
1rsm 1rsy 1rtm 1rtu 1rza 1rzd 1rze 1s01 1sac 1sbp
1scn 1sdk 1sgc 1sgp 1slf 1slg 1slt 1sre 1sty 1sub
1sup 1svb 1tad 1tca 1tew 1tgs 1tgt 1thb 1the 1thm
1thw 1tif 1tla 1tlm 1tml 1tnh 1top 1tpf 1tph 1tpp
1tsd 1tyr 1tys 1ubs 1udg 1udh 1urn 1vhh 1vid 1vpt
1wap 1wht 1xan 1xic 1xif 1xih 1xnb 1xzb 1xzl 1ycc
1ydb 1ymc 207l 256b 2abk 2acq 2acr 2acs 2ak3 2alp
2cbc 2ccy 2cmd 2cst 2ctc 2cut 2cwg 2cy3 2cyp 2dnj
2dri 2erl 2gmt 2gst 2hft 2hmq 2hts 2ilk 2imn 2lig
2mb5 2mcm 2mhr 2mlt 2msb 2nad 2ohx 2pgd 2pia 2por
2prd 2ran 2rox 2sn3 2tci 2tmn 2trx 2wrp 3chy 3cla
3cyh 3dfr 3ebx 3grs 3rn3 3rnt 3tmn 3tpi 4azu 4bp2
4dfr 4enl 4fgf 4lzm 4upj 5cna 5fd1 5p21 5pti 5tim
5tmn 6ebx 6est 6ldh 7cpp 7gch 7rsa 8est 8rxn 8tln
9ldt
The following 188 PDB codes constitute the dataset used to
generate the water-inclusive BLEEP-2.
For further information on these structures, click
here.
152l 154l 183l 1aba 1adl 1ads 1aky 1arc 1aru 1asw
1bcx 1bel 1bfb 1bhp 1bic 1bkf 1btl 1btn 1bvc 1can
1caz 1cbn 1ceg 1cfb 1cll 1cmp 1cnx 1csn 1ctf 1ctj
1cyo 1dad 1dag 1dbs 1det 1dif 1dmb 1drf 1dyr 1eas
1eau 1emd 1eno 1fdx 1fel 1fil 1fkg 1fmb 1fnb 1fnc
1frb 1frd 1fua 1gia 1gky 1gma 1gnr 1gsa 1han 1hck
1hfc 1hml 1hnl 1hpm 1hug 1hxn 1iag 1igs 1inc 1ivd
1knt 1lec 1lic 1lin 1llo 1lma 1lmc 1lzb 1mai 1mbd
1mdc 1mdl 1mrk 1mzm 1nfp 1nnc 1orb 1oyb 1pbe 1pbp
1pca 1pch 1pda 1phc 1phe 1php 1pk4 1pnf 1ppa 1ppn
1ppp 1puc 1ras 1rbw 1rca 1rcd 1rcf 1rie 1rn4 1rnc
1rpg 1rsm 1rsy 1rtu 1rza 1rzd 1rze 1s01 1sbp 1sgc
1sty 1sub 1sup 1tca 1tew 1tgt 1thm 1thw 1tif 1tla
1tml 1tnh 1top 1tpp 1tys 1udg 1udh 1vhh 1vid 1xnb
1xzb 1xzl 1ycc 1ydb 1ymc 2abk 2acq 2acr 2acs 2alp
2cbc 2cmd 2ctc 2cut 2cy3 2dri 2erl 2gmt 2hft 2hts
2ilk 2imn 2mb5 2mcm 2mhr 2mlt 2pia 2por 2prd 2ran
2sn3 3chy 3cla 3dfr 3ebx 3rn3 3rnt 4bp2 4fgf 4lzm
5fd1 5p21 5pti 6est 6ldh 7cpp 7gch 7rsa
The following 90 PDB codes constitute the dataset of protein-ligand
complexes used to test BLEEP-2.
1abe 1abf 1add 1apv 1apw 1bll 1cbx 1cho 1cps 1dbb
1dbj 1dbk 1dbm 1dog 1etr 1ets 1ett 1fkb 1fkf 1gpy
1hef 1heg 1hew 1hri 1hvi 1hvj 1hvk 1hvl 1mfc 1nnb
1ola 1ppc 1pph 1rbp 1rgk 1rgl 1rpa 1tec 1tet 1thl
1tlp 1tmn 1ulb 2bop 2cpp 2dbl 2er6 2er7 2er9 2gbp
2gpb 2ifb 2kai 2ptc 2r04 2sec 2sni 2tgp 2xis 2ypi
3cpa 3er3 3gpb 3sgb 3ts1 4cpa 4gpb 4hmg 4hvp 4phv
4sga 4sgb 4tln 4tmn 4xia 5abp 5cpp 5gpb 5hvp 5sga
5tln 5xia 6tim 6tmn 7gpb 7hvp 8cpa 8gpb 9hvp 9icd
The following 9 PDB codes constitute the dataset of serine proteinase-ligand
complexes used to test BLEEP-2. They were originally used by Zhang et al.,
J. Mol. Biol., 267, 707 (1997).
1cho 1tec 2kai 2ptc 2sec 2sni 2tgp 3sgb 4sgb
The following 198 PDB codes constitute the dataset used to
generate a potential for metals and some other monatomic ions.
193l 1aac 1aaz 1aiz 1alc 1alk 1ami 1amp 1aoz 1aru
1arx 1bbh 1bcd 1ben 1brh 1cdk 1cdp 1cel 1cfb 1cgt
1chn 1clc 1clx 1cmc 1cng 1cob 1con 1cse 1csn 1ctj
1ctm 1cyi 1daf 1dah 1det 1doi 1eas 1ebh 1elc 1ept
1esf 1ezm 1frd 1frp 1fua 1fxd 1gca 1gdo 1gof 1gsa
1han 1hck 1hfc 1hle 1hml 1hpm 1hsl 1hug 1hur 1hxn
1hxp 1iaa 1iab 1ido 1irn 1isa 1isu 1kap 1lam 1lat
1lcf 1lct 1lfa 1lh5 1lin 1lna 1lnb 1lnc 1lne 1luc
1mbd 1mdl 1mng 1mua 1muc 1ncg 1nci 1nif 1nlk 1nsc
1oac 1olb 1phb 1php 1pnk 1poa 1ppo 1psc 1ptq 1rar
1raz 1rdl 1rds 1rec 1rie 1rpg 1rro 1rzb 1rzc 1rzd
1rze 1sac 1scs 1slt 1slu 1smd 1spb 1sra 1stg 1sub
1tad 1tag 1tgs 1tgx 1thm 1tif 1ton 1tpa 1ttq 1ubs
1urn 1vhh 1vid 1vsd 1wdc 1xim 1xin 1xso 1xyn 1xzb
1ytt 256b 2abk 2aky 2ayh 2bop 2cba 2ccy 2ctc 2ctv
2cy3 2dhd 2ebn 2fbj 2hmq 2ltn 2mcm 2mnr 2msb 2ohx
2pal 2pia 2plt 2por 2ran 2scp 2sic 2sns 2tec 2trx
2wrp 3b5c 3bcl 3cla 3dni 3hsc 3pcy 3rnt 4dfr 4enl
4mt2 4pal 4ptp 4xis 5cna 5fd1 5hvp 5p21 5pti 7cpa
7rxn 8est 8rnt 8ruc 8rxn 9est 9rnt 1doc
The following 304 moities constitute the dataset used for a survey of
the occurrence of SATIS codes in PDB protein-ligand complexes.
Details of these moieties can be found via the PDBsum
list of HET groups. Each is identified by a three character "residue name".
K POTASSIUM ION
O OXYGEN ATOM
CA CALCIUM ION
CD CADMIUM ION
CL CHLORIDE ION
CN CYANIDE: C1 N1 1-
CO COBALT (II) ION
CS CESIUM ION
CU COPPER (II) ION
FE FE (III) ION
HG MERCURY (II) ION
MG MAGNESIUM ION
MN MANGANESE (II) ION
NA SODIUM ION
NI NICKEL (II) ION
OH HYDROXIDE ION
OX BOUND OXYGEN: O1
ZN ZINC ION
2GP GUANOSINE-2'-MONOPHOSPHATE: C10 H14 N5 O8 P1
5GP GUANOSINE-5'-MONOPHOSPHATE: C10 H14 N5 O8 P1
A2P ADENOSINE-2'-5'-DIPHOSPHATE: C10 H15 N5 O10 P2
A85 A-79285 (DIFLUOROKETONE INHIBITOR): C44 H56 N8 O6 F2
AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]: C13 H20 N2 O7 P1
ABA ALPHA-AMINOBUTYRIC ACID: C4 H9 N1 O2
ABE ABEQUOSE: C6 H12 O4
ACD ARACHIDONIC ACID: C20 H32 O2
ACE ACETYL GROUP: C2 H3 O1
ACN ACETONE: C3 H6 O1
ACP 5'-ADENOSYL-METHYLENE-TRIPHOSPHATE: C11 H18 N5 O12 P3
ACR ACARBOSE: C25 H43 N1 O18
ACT ACETATE ION: C2 H3 O2 1-
ACY ACETIC ACID: C2 H4 O2
ADP ADENOSINE-5'-DIPHOSPHATE: C10 H15 N5 O10 P2
AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE: C14 H16 N2 O4 S1
AIB ALPHA-AMINOISOBUTYRIC ACID: C4 H9 N1 O2
ALA ALANINE
ALF TETRAFLUOROALUMINATE ION: Al1 F4 1-
ALM ALANINE, METHYLENE C BOUND TO CARBOXY C: C4 H9 N1 O1
AMI ALLOSAMIZOLINE: C9 H17 N2 O4
AMP ADENOSINE MONOPHOSPHATE: C10 H14 N5 O7 P1
AMU N-ACETYLMURAMIC ACID: C11 H19 N1 O8
AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE: C19 H30 O2
ANL ANILINE: C6 H7 N1
AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE: C20 H29 N10 O22 P5
APA P-AMIDINO-PHENYL-PYRUVIC ACID: C10 H10 N2 O3
APE PHENYLALANYL AMIDE: C9 H12 N2 O1
API 2,6-DIAMINOPIMELIC ACID: C7 H14 N2 O4
APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE: C19 H25 N7 O15 P2
APY 2-AMINOMETHYL-PYRIDINE: C6 H8 N2
ARG ARGININE
ASN ASPARAGINE
ASP ASPARTATE
ATP ADENOSINE-5'-TRIPHOSPHATE: C10 H16 N5 O13 P3
AUC GOLD (I) CYANIDE ION: C2 N2 AU1 1-
AZI AZIDE ION: N3 1-
AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE: C4 H6 N4 O3 S2
B2A ALANINE BORONIC ACID: C2 H7 N1 O2 B1
BCD BETA-CYCLODEXTRIN CYCLO-HEPTA-AMYLOSE: C42 H70 O35
BCT BICARBONATE ION: C1 H1 O3 1-
BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO-1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINOETHYL)CARBAMOYL]PROPYL]ACETAMIDE: C23 H30 N6 O5 F2 S1
BET TRIMETHYL GLYCINE: C5 H12 N1 O2
BLA BILIVERDINE IX ALPHA: C33 H34 N4 O6
BME BETA-MERCAPTOETHANOL: C2 H6 O1 S1
BOC TERT-BUTYLOXYCARBONYL GROUP: C5 H9 O2
BUL 4'-O-SULFONYL-GLCNAC-HYDROXMETHYL-PRO-TAURINE: C16 H29 N3 O14 S2
BZS L-BENZYLSUCCINIC ACID: C11 H12 O4
C1O CU-O LINKAGE: O1 Cu1
C2O CU-O-CU LINKAGE: O1 Cu2
CAC CACODYLATE ION: C2 H6 O2 AS1 1-
CAG P3-1-(2-NITROPHENYL)ETHYL-GUANOSINE-5'-(B,G-IMIDO)-TRIPHOSPHATE: C18 H23 N6 O16 P3
CAV CYCLOHEXYL ALA-PSI(CHOH-CHOH)-VAL: C15 H27 N1 O3
CBM CARBOXYMETHYL GROUP: C2 H3 O2
CBX CARBOXY GROUP: C1 H1 O2
CBZ CARBOBENZOXY GROUP: C8 H7 O2
CCN ACETONITRILE: C2 H3 N1
CEC CHLOROETHYLCARBAMOYL GROUP: C3 H5 N1 O1 Cl1
CEP CEPHALOTHIN: C16 H16 N2 O6 S2
CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE: C19 H25 N8 O10 P1
CH2 METHYLENE GROUP: C1 H2
CH3 METHYL GROUP: C1 H3
CHO GLYCOCHENODEOXYCHOLIC ACID: C26 H42 N1 O5
CHR NCS-CHROMOPHORE: C35 H37 N1 O12
CIT CITRIC ACID: C6 H8 O7
CLL CHOLESTERYL LINOLEATE: C45 H76 O2
CLM CHLORAMPHENICOL: C11 H12 N2 O5 Cl2
CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX: C34 H32 N4 O4 Fe1 S1
CMO CARBON MONOXIDE: C1 O1
CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE: C10 H12 N5 O6 P1
CMS N-CARBAMOYL SARCOSINE: C4 H8 N2 O3
CO3 CARBONATE ION: C1 O3 2-
CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE: C19 H25 N8 O9 P1
CPG CYTIDYLYL-2',5'-PHOSPHORYL GUANOSINE: C10 H12 N5 O8 P1
CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMINO]-1-PROPANESULFONATE: C32 H58 N2 O7 S1
CST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE: C14 H25 N3 O2 S1
CYC PHYCOCYANOBILIN: C33 H38 N4 O6
CYN CYANIDE ION: C1 N1 1-
CYO OXYGENS BOUND TO CYS SG: O3
CYS CYSTEINE
DAC 2-DECENOYL N-ACETYL CYSTEAMINE: C14 H25 N1 O2 S1
DCE 1,2-DICHLOROETHANE(ETHYLENE DICHLORIDE): C2 H4 Cl2
DEN INDENE: C9 H8
DEP DIETHYLPHOSPHONO GROUP: C4 H10 O3 P1
DHF DIHYDROFOLIC ACID: C19 H21 N7 O6
DMF DIMETHYLFORMAMIDE: C3 H7 N1 O1
DMI 2,3-DIMETHYLIMIDAZOLIUM ION: C5 H9 N2 1+
DMS DIMETHYL SULFOXIDE: C2 H6 O1 S1
DNC 3,5-DINITROCATECHOL: C6 H4 N2 O6
DNP DINITROPHENYLENE CROSS-LINK: C6 H4 N2 O4
DPM DIPYROMETHANE COFACTOR: C20 H24 N2 O8
DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID: C10 H20 N2 O4
DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE: C4H10 O2 S2:
E6C 3-(1-(N-(3-METHYLBUTYL)AMINO-LEUCYL-CARBOXYL)OXIRANE)-2-CARBOXYLIC ACID: C15 H28 O5 N2
EAA [2,3-DICHLORO-4-(2-METHYLENE-1-OXOBUTYL)PHENOXY]: C13 H12 O4 Cl2
EDO 1,2-ETHANEDIOL: C2 H6 O2
EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE: C13 H21 N3 O5 S1
EOH ETHANOL: C2 H6 O1
EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID: C8 H18 N2 O4 S1
ETA ETHANOLAMINE: C2 H7 N1 O1
F4S FE/S (INORGANIC) CLUSTER: Fe4 S4
FAD FLAVIN-ADENINE DINUCLEOTIDE: C27 H33 N9 O15 P2
FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLEX: C23 H38 N8 O17 F1 P3
FBA 4-FLUOROBENZYLAMINE: C7 H9 N1 F1
FDA DIHYDROFLAVIN: C27 H35 N9 O15 P2
FDP FRUCTOSE-2,6-DIPHOSPHATE: C6 H14 O12 P2
FEA MONOAZIDO-MU-OXO-DIIRON: N3 O1 Fe2 3+
FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE: C26 H33 N1 O2
FEO MU-OXO-DIIRON: O1 Fe2
FES FE2/S2 (INORGANIC) CLUSTER: Fe2 S2
FK5 ASCOMYCIN: C44 H69 N1 O12
FLU FLUORESCEIN: C20 H12 O5
FMC FORMYCIN: C10 H13 N5 O4
FMN FLAVIN MONONUCLEOTIDE: C17 H21 N4 O9 P1
FMT FORMIC ACID: C1 H2 O2
FOL FOLIC ACID: C19 H19 N7 O6
FOR FORMYL GROUP: C1 H1 O1
FRU FRUCTOSE: C6 H12 O6
FS3 FE3-S4 CLUSTER: Fe3 S4
FS4 IRON/SULFUR CLUSTER: Fe4 S4
FUC FUCOSE: C6 H12 O5
G6P ALPHA-D-GLUCOSE-6-PHOSPHATE: C6 H13 O9 P1
GAI GUANIDINE: C1 H5 N3
GAL D-GALACTOSE: C6 H12 O6
GDP GUANOSINE-5'-DIPHOSPHATE: C10 H15 N5 O11 P2
GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE: C20 H45 N1 O8 P2
GIS ETHYL(2-CARBOXY-4-GUANIDIUM-PHENYL)CHLOROACETATE: C12 H14 N3 O4 Cl1
GLC GLUCOSE: C6 H12 O6
GLN GLUTAMINE
GLU GLUTAMATE
GLY GLYCINE
GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID: C12 H22 N4 O7
GNP 5'-GUANOSYL-IMIDO-TRIPHOSPHATE: C10 H17 N6 O13 P3
GOL GLYCEROL: C3 H8 O3
GPS (9S,10S)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE: C24 H27 N3 O7 S1
GSH GLUTATHIONE: C10 H17 N3 O6 S1
GSP GUANOSINE DIPHOSPHATE MONOTHIOPHOSPHATE: C10 H16 N5 O13 P3 S1
GTT GLUTATHIONE: C10 H17 N3 O6 S1
HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID: C13 H10 N2 O3
HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL): C18 H27 N3 O4
HBA P-HYDROXYBENZALDEHYDE: C7 H6 O2
HBD 4-HYDROXYBENZAMIDE: C7 H7 N1 O2
HDS 1-HEXADECANOSULFONIC ACID: C16 H34 O3 S1
HED 2-HYDROXYETHYL DISULFIDE: C4 H10 O2 S2
HEE N-HEXYLPHOSPHONATE ETHYL ESTER: C8 H18 O2 P1
HEM PROTOPORPHYRIN IX CONTAINING FE: C34 H32 N4 O4 Fe1
HEX HEXANE: C6 H14
HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE: C16 H21 N2 O3 Cl1
HIS HISTIDINE
HOH WATER MOLECULE
HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE: C10 H15 N1 O1
HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID: C16 H13 O5
HYB HBY-793: C32 H41 N2 O5 S1
HYP 4-HYDROXYPROLINE:C5 H9 N1 O3
I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE: C6 H15 O15 P3
IAS ASPARTYL GROUP [BETA-ASPARTYL RESIDUE; ISOASPARTYL GROUP]: C4 H6 N1 O3
IBZ 2-IODOBENZYLTHIO GROUP: C7 H6 I1 S1
ICL 1-(5-CHLORO-4-OXO-4H-3,1,BENZOXAZINE-2-YL)-2-METHYL-PROPYL CARBONIC ACID-1,1-DIMETHYLETHYL-ETHER: C17 H23 N2 O4 Cl1
IDU 1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID: C6 H10 O8 S1
IHP INOSITOL HEXAPHOSPHATE: C6 H18 O24 P6
ILE ISOLEUCINE
IMD IMIDAZOLE: C3 H4 N2
IPA ISOPROPYL ALCOHOL: C3 H8 O1
IUM URANYL(VI) ION: O2 U1 2+
IVA ISOVALERIC ACID: C5 H10 O2
LEU LEUCINE
LOF 3-PHENYL-LACTIC ACID: C9 H10 O3
LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE: C18 H23 N2 O3 F3
LTR L-TRYPTOPHAN: C11 H12 N2 O2
LYS LYSINE
MAC MERCURY ACETATE ION: C2 H3 O2 Hg1 1+
MAE MALEIC ACID: C4 H4 O4
MAG ALPHA-METHYL-N-ACETYL-D-GLUCOSAMINE: C9 H17 N1 O6
MAL MALTOSE: C12 H22 O11
MAN ALPHA-D-MANNOSE: C6 H12 O6
MDP N-CARBOXY-N-METHYL-MURAMIC ACID: C11 H19 N1 O9
MES N-(EHTYLSULFITE)MORPHOLINE: C6 H14 N1 O4 S1
MET METHIONINE
MIC ALPHA-METHYLISOCITRIC ACID: C7 H10 O7
MIL MILRINONE: C12 H9 N3 O1
MMA O1-METHYL-MANNOSE: C7 H14 O6
MMC METHYL MERCURY ION: C1 H3 Hg1 1+
MOH METHANOL: C1 H4 O1
MOR N-CARBONYLMORPHOLINE: C5 H9 N1 O2
MPD 2-METHYL-2,4-PENTANEDIOL: C6 H14 O2
MSE SELENOMETHIONINE: C5 H11 N1 O2 Se1
MSU O2-METHYLSUCCININIC ACID: C5 H8 O4
MTX METHOTREXATE: C20 H22 N8 O5
MYR MYRISTIC ACID: C14 H28 O2
NAA N-ACETYL-D-ALLOSAMINE: C8 H15 N1 O6
NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE: C21 H27 N7 O14 P2
NAG N-ACETYL-D-GLUCOSAMINE: C8 H15 N1 O6
NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE: C21 H28 N7 O17 P3
NCM NORCAMPHOR: C7 H10 O1
ND4 AMMONIUM ION (DEUTERATED): D4 N1
NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE: C21 H30 N7 O17 P3
NGA N-ACETYL-D-GALACTOSAMINE: C8 H15 N1 O6
NH2 AMINO GROUP: H2 N1
NIT 4-NITROANILINE: C6 H6 N2 O2
NMA METHYL OF GAMMA-N-METHYLASPARAGINE: C1 H2
NO3 NITRATE ION: N1 O3 1-
NOA NAPHTHYLOXYACETIC ACID: C12 H10 O3
NOR CYCLOHEXYL-NORSTATINE: C13 H25 N1 O3
NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID: C11 H13 N1 O7 P1
NPY NAPHTHYL GROUP: C10 H7
OAA OXALOACETATE ION: C4 H3 O5 1-
OCT N-OCTANE: C8 H18
OET ETHYL GROUP LINKED TO STA: C2 H5
OPH THE HPLA PART OF AERUGINOSIN-298-A: C9 H10 O3
OTE N-OCTYLTETRAOXYETHYLENE: C16 H34 O5
OXL OXALATE ION: C2 O4 2-
OXM OXAMIC ACID: C2 H3 N1 O
OXY OXYGEN MOLECULE: O2
PBM TRIMETHYL LEAD ION: C3 H9 Pb1 1+
PCA PYROGLUTAMIC ACID: C5 H7 N1 O3
PGH PHOSPHOGLYCOLOHYDROXAMIC ACID: C2 H6 N1 O6 P1
PGL AMINOMETHYLENEPHOSPHINIC ACID: C1 H6 N1 O2 P1
PHB P-HYDROXYBENZOIC ACID: C7 H6 O3
PHE PHENYLALANINE
PHL L-PHENYLALANINOL: C9 H13 N1 O1
PHM PHENYLALANYLMETHANE: C10 H13 N1 O1
PHN 1,10-PHENANTHROLINE: C12 H8 N2
PHO PHEOPHYTIN A: C55 H74 N4 O5
PHS PHOSPHONO GROUP: H2 O3 P1
PIM 5-PHENYLIMIDAZOLE: C9 H8 N2
PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID): C8 H18 N2 O6 S2
PLE LEUCINE PHOSPHINIC ACID: C5 H14 N1 O2 P1
PLM PALMITIC ACID: C16 H32 O2
PLP PYRIDOXAL-5'-PHOSPHATE: C8 H10 N1 O6 P1
PLU LEUCINE PHOSPHONIC ACID: C5 H14 N1 O3 P1
PMS BENZYLSULFINIC ACID: C13 H16 N2 O8 P1
PO3 PHOSPHITE ION: O3 P1 3-
PO4 PHOSPHATE ION: O4 P1 3-
PPI PROPANOIC ACID: C3 H6 O2
PPL N-(TERT-BUTYL)PIPERAZINYLAMIDE: C10 H20 N2 O1
PRO PROLINE
PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID: C11 H15 N1 O3
PTA PHOSPHINIC ACID ANALOGUE OF STATINE: C7 H16 N1 O4 P1
PTP PTERIN PYROPHOSPHATE: C7 H9 N5 O8 P2
PY2 3-(MERCAPTOMETHYLENE)PYRIDINE: C6 H7 N1 S1
QND QUINALDIC ACID: C10 H7 N1 O2
REA RETINOIC ACID: C20 H28 O2
RET RETINAL: C20 H28 O1
RIP RIBOSE(PYRANOSE FORM): C5 H10 O5
RMN (R)-MANDELIC ACID: C8 H8 O3
SAM S-ADENOSYLMETHIONINE: C15 H23 N6 O5 S1
SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE: C28 H35 N1 O4
SCN THIOCYANATE ION: C1 N1 S1 1-
SEM 3-AMINO-4-OXYBENZYL-2-BUTANONE: C11 H15 N1 O2
SEO 2-MERCAPTOETHANOL (2-SULFHYDRYL-ETHANOL): C2 H6 O1 S1
SER SERINE
SGN N,O6-DISULFO-GLUCOSAMINE: C6 H13 N1 O11 S2
SIA O-SIALIC ACID: C11 H19 N1 O9
SIN SUCCINIC ACID: C4 H6 O4
SMN (S)-MANDELIC ACID: C8 H8 O3
SO4 SULFATE ION: O4 S1 2-
SOR D-SORBITOL: C6 H14 O6
SPD SPERMIDINE: C7 H19 N3
ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID: C9 H8 N2 O6
STA STATINE: C8 H17 N1 O3
T44 3,5,3',5'-TETRAIODO-L-THYRONINE: C15 H11 N1 O4 I4
TAR TARTARIC ACID: C4 H6 O6
TBU TERTIARY-BUTYL ALCOHOL: C4 H10 O1
TCK N-TOSYL-L-LYSINYL METHYL KETONE: C14 H22 N2 O3 S1
TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1 (2H)-PYRIDINEACETAMIDE: C20 H23 N4 O5 F3 S1
TFP TRIFLUO-METHYL-PERAZINE: C21 H24 N3 F3 S1
THR THREONINE
TML METHYL PART OF N-TRIMETHYLLYSINE: C3 H9
TMM 1,3,5-BENZENETRICARBOXYLIC ACID: C9 H6 O6
TMP THYMIDINE-5'-PHOSPHATE: C10 H15 N2 O8 P1
TOP TRIMETHOPRIM: C14 H18 N4 O3
TRP TRYPTOPHAN
TYR TYROSINE
U04 U097410: C25 H28 N2 O6
U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL) GLUTARIC ACID: C27 H24 N4 O6
U5P URIDINE-5'-MONOPHOSPHATE: C9 H13 N2 O9 P1
U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1- GLUTAMIC ACID: C27 H38 N7 O12 P1 S1
UAP 1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID: C6 H8 O8 S1
UDP URIDINE-5'-DIPHOSPHATE: C9 H14 N2 O12 P2
UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE: C9 H14 N2 O12 P2
URA URACIL: C4 H4 N2 O2
VAL VALINE
VO4 VANADATE ION: O4 V1 3-
XLS D-XYLOSE (LINEAR FORM): C5 H10 O5
XYS XYLOSE: C5 H10 O5
ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID: C19 H12 N3 O3 F3 S1
The following 309 CSD REFCODES constitute the dataset used for a survey of
the occurrence of SATIS codes in a pseudo-random sample of organic molecules.
TOPQUK TOPSAS TOPSEW TOPSIA TOPTAT TOPTIB
TOPWAW TOPWEA TOPWIE TOPWOK TOPWUQ TOQBEG
TOQJAK TOQKOZ TOQWEB TOQWIF TOQWOL TORDEJ
TORMAO TORTEZ TORTID TORVOL TORZUV TOSBUY
TOSCAF TOSCEJ TOSCOT TOSDAG TOSDOU TOSDUA
TOSFAI TOSFEM TOSGOX TOSGUD TOSHAK TOSHIS
TOSHOY TOSHUE TOSJAM TOSJIU TOSJOA TOSJUG
TOSKAN TOSKER TOSKIV TOSKOB TOSKUH TOSMAP
TOSMET TOSMIX TOSMOD TOSMUJ TOSNAQ TOSNEU
TOSNIY TOSNOE TOSQUN TOSVAY TOSVIG TOSVOM
TOSWED TOSXII TOSXOO TOSYAB TOSYIJ TOSYUV
TOTBOT TOTCIO TOTCOU TOTCUA TOTDAH TOTDEL
TOTDIP TOTDOV TOTDUB TOTFAJ TOTFOX TOTFUD
TOTGIS TOTHOZ TOTLAP TOTLET TOTLIX TOTLOD
TOTLUJ TOTMAQ TOTMIY TOTMOE TOTMUK TOTNAR
TOTNEV TOTNIZ TOTPAT TOTPIB TOTPOH TOTPUN
TOTRID TOTVAZ TOTVED TOVDEN TOVDIR TOVJOD
TOVMAS TOVMEW TOVMOG TOVMUM TOVNAT TOVNEX
TOVRAX TOVROL TOVSAY TOVSOM TOVSUS TOVTED
TOVTIH TOVWUW TOVXAD TOVZUZ TOWBIQ TOWGIV
TOWRIG TOWVOQ TOWVUW TOXZAH TOXZEL TOYFES
TOYFUI TOYGET TOYGIX TOYGUJ TOYHIY TOYHOE
TOYHUK TOYJAS TOYJOG TOYKEX TOYLAU TOYLEY
TOYLIC TOYLOI TOYMAV TOYMEZ TOYMID TOYPUS
TOYQAZ TOYQIH TOYQON TOYQUT TOYRAA TOYREE
TOYROO TOYSEF TOYSIJ TOYTAC TOYTIK TOYTOQ
TOYTUW TOYVAE TOYVEI TOYVIM TOYWAF TOYWEJ
TOYWIN TOYWUZ TOYYAH TOYYEL TOYYIP TOYYOV
TOZHOF TOZKUO TOZLOJ TOZNOL TOZPAZ TOZQAA
TOZQEE TOZQII TOZZEN TPCMOM01 TPHMET01 TSCPCP06
TUBBAT TUBCIC TUBCOI TUBDOJ TUBFEB TUBJEF
TUBKUW TUBLAD TUBMUY TUBNEJ TUBNOT TUBQIQ
TUBQOW TUBQUC TUBRAJ TUBREN TUBROX TUBRUD
TUBSIS TUBSOY TUBVIV TUBVOB TUBXET TUBXUJ
TUBYIY TUBYOE TUCBAU TUCBOI TUCBUO TUCCAV
TUCCEZ TUCDIE TUCGAZ TUCGED TUCGIH TUCGON
TUCGUT TUCHAA TUCHII TUCHOO TUCHUU TUCKEH
TUCKIL TUCKOR TUCLEI TUCLIM TUCLOS TUCLUY
TUCMAF TUCMOT TUCVES TUCVIW TUCVUI TUDBID
TUDBOJ TUDDAX TUDFIH TUDHIJ TUDLOT TUDLUZ
TUDMAG TUDMEK TUDMIO TUDMOU TUDMUA TUDNAH
TUDNUB TUDPAJ TUDPEN TUDPIR TUDPUD TUDQAK
TUDQEO TUDQIS TUDQUE TUDRAL TUDREP TUDROZ
TUDRUF TUDSAM TUDSEQ TUDSOA TUDSUG TUDTAN
TUDTER TUDTIV TUDTOB TUDTUH TUDZAT TUFBUR
TUFCAY TUFCIG TUFCOM TUFCUS TUFDED TUFDIH
TUFFAB TUFFEF TUFFUV TUFGEG TUFGIK TUFGOQ
TUFRUH TUFSAO TUFSES TUFSIW TUFTET TUFTUJ
TUFXEX TUGQAN TUGTOE TUGVIA TUGVOG TUGWAT
TUGWOH TUGWUN TUGXAU TUGXEY TUGXIC TUGYEZ
TUGYID TUGZAW TUGZIE TUGZOK TUHBAZ02 TUHBIH
TUHCOO TUHCUU TUHDAB