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BIG
BIG
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
Formula:C16 H25 N5 O S
SMILES:S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
Synonyms:butylthio-DADMe-Immucillin A
Definition date:2008-07-10
Last modified:2021-03-01
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
BLG
BLG
Name:4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE
Formula:C16 H30 N3 O14 S2
SMILES:O=S(=O)(O)CCNC(=O)C2CC(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C(CO)[NH2+]2
InChi:InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
Synonyms:BULGECIN A
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2R,3S,5S)-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidinium-3-yl 2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-glucopyranoside
BNI
BNI
Name:5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE
Formula:C16 H20 N4 O4 S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc([N+]([O-])=O)cc3
InChi:InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
Synonyms:BIOTINYL P-NITROANILINE
Definition date:2001-03-23
Last modified:2021-03-01
Identifier:N-(4-nitrophenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
S02
S02
Name:PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER
Formula:C18 H31 O7 P
SMILES:O=P(O)(O)OCCOC2CC/C(=C/C=C1CCC(OCCO)CC1)CC2
InChi:InChI=1S/C18H31O7P/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22/h1-2,17-19H,3-14H2,(H2,20,21,22)/b15-1-,16-2-/t17-,18-/m1/s1
Synonyms:STILBENEDIETHER NUCLEOTIDE LINKER
Definition date:1999-08-18
Last modified:2021-03-01
Identifier:2-{[(1R,4Z)-4-{(2Z)-2-[(4R)-4-(2-hydroxyethoxy)cyclohexylidene]ethylidene}cyclohexyl]oxy}ethyl dihydrogen phosphate
S4E
S4E
Name:N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
Formula:C24 H30 N6 O3
SMILES:COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC5CCNCC5
InChi:InChI=1S/C24H30N6O3/c1-31-21-11-20-19(10-22(21)33-14-17-4-7-25-8-5-17)23(29-15-28-20)30-18-12-26-24(27-13-18)32-9-6-16-2-3-16/h10-13,15-17,25H,2-9,14H2,1H3,(H,28,29,30)
Synonyms:~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
Definition date:2020-11-06
Last modified:2021-03-01
Release date:2021-03-03
Identifier:~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
BUK
BUK
Name:N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE
Formula:C27 H42 Br N9 O5 S
SMILES:Brc1ccc(cc1)C(NC(=O)NC(C(=O)NC(C(=O)NC(C(O)C2SC=CN2)CCCNC(=[N@H])N)C(C)C)CC(=O)N)C
InChi:InChI=1S/C27H42BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21-22,25,32,39H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+,22+,25+/m1/s1
Synonyms:N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KETOTHIAZOLE
Definition date:2005-06-09
Last modified:2021-03-01
Identifier:N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}-L-valinamide
CNQ
CNQ
Name:3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE
Formula:C15 H10 Cl N3 O
SMILES:Clc3ccc(c1nc2c(cccc2nc1)C(=O)N)cc3
InChi:InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
Synonyms:2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
Definition date:2004-08-25
Last modified:2021-03-01
Identifier:3-(4-chlorophenyl)quinoxaline-5-carboxamide
S91
S91
Name:[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID
Formula:C20 H19 N5 O3
SMILES:O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
InChi:InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
Synonyms:(4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
Definition date:2005-03-22
Last modified:2021-03-01
Identifier:[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
SA2
SA2
Name:(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE
Formula:C13 H19 N O9 S
SMILES:O=C(OCC(S(=O)O)(C(C(=O)O)NC=CC=O)C)CCCC(=O)O
InChi:InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
Synonyms:4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
Definition date:2006-06-09
Last modified:2021-03-01
Identifier:(3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
CPL
CPL
Name:1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:C42 H80 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCC=C/CC=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCCC
InChi:InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
Synonyms:PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
Definition date:2002-05-10
Last modified:2021-03-01
Identifier:(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
CQL
CQL
Name:5-chloro-7-iodoquinolin-8-ol
Formula:C9 H5 Cl I N O
SMILES:Ic1c(O)c2ncccc2c(Cl)c1
InChi:InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Synonyms:Clioquinol
Definition date:2009-10-28
Last modified:2021-03-01
Identifier:5-chloro-7-iodoquinolin-8-ol
SCK
SCK
Name:2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)
Formula:C14 H30 N2 O4
SMILES:O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C
InChi:InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
Synonyms:SUCCINYLDICHOLINE
Definition date:2006-06-14
Last modified:2021-03-01
Identifier:2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)
CS1
CS1
Name:S-(2-ANILINYL-SULFANYL)-CYSTEINE
Formula:C9 H12 N2 O2 S2
SMILES:O=C(O)C(N)CSSc1ccccc1N
InChi:InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1
Synonyms:3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
Definition date:2007-02-02
Last modified:2021-03-01
Identifier:3-[(2-aminophenyl)disulfanyl]-L-alanine
SKA
SKA
Name:7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE
Formula:C9 H9 Cl2 N
SMILES:Clc1c(Cl)ccc2c1CNCC2
InChi:InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
Synonyms:SK&F 64139
Definition date:2005-03-02
Last modified:2021-03-01
Identifier:7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
SLC
SLC
Name:SELENO-CAPTOPRIL
Formula:C9 H13 N O3 Se
SMILES:O=C(O)C1N(C(=O)C(=C)C[SeH])CCC1
InChi:InChI=1S/C9H13NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7,14H,1-5H2,(H,12,13)/t7-/m0/s1
Synonyms:1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE
Definition date:2011-03-22
Last modified:2021-03-01
Identifier:1-[2-(selanylmethyl)acryloyl]-L-proline
SLO
SLO
Name:2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid
Formula:C20 H17 F O4 S
SMILES:O=S(=O)(c1ccc(cc1)/C=C3c2ccc(F)cc2C(=C3C)CC(=O)O)C
InChi:InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
Synonyms:sulindac sulfone
Definition date:2011-05-19
Last modified:2021-03-01
Identifier:{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid
D0R
D0R
Name:N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
Formula:C32 H45 N5 O3 S
SMILES:O=C(NC(Cc1ccccc1)CC(O)C(N)Cc2ccccc2)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C
InChi:InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
Synonyms:desthiazolylmethyloxycarbonyl ritonavir
Definition date:2011-08-26
Last modified:2021-03-01
Identifier:N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
SMZ
SMZ
Name:N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine
Formula:C7 H15 N3 O2 S
SMILES:O=C(O)C(N)CCCNC(=[N@H])SC
InChi:InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
Synonyms:S-methyl-L-thiocitrulline
Definition date:2008-01-15
Last modified:2021-03-01
Identifier:N~5~-[(Z)-imino(methylsulfanyl)methyl]-L-ornithine
SN6
SN6
Name:1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]PYRIDINIUM
Formula:C29 H27 N5 O
SMILES:O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n+](cc5)C
InChi:InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2
Synonyms:SN6999
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
SN7
SN7
Name:4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE
Formula:C29 H29 N7 O
SMILES:O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C
InChi:InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2
Synonyms:SN7167
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:6-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium
SN8
SN8
Name:1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
Formula:C30 H47 N5 O
SMILES:O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cc(ccc3N(C)CC=4)C)CC5
InChi:InChI=1S/C30H47N5O/c1-21-4-13-29-27(20-21)28(16-19-35(29)3)32-24-7-5-22(6-8-24)30(36)33-25-11-9-23(10-12-25)31-26-14-17-34(2)18-15-26/h4,13,16,20,22-26,31-32H,5-12,14-15,17-19H2,1-3H3,(H,33,36)/t22?,23-,24?,25+
Synonyms:SN8315
Definition date:2005-05-20
Last modified:2021-03-01
Identifier:trans-4-[(1,6-dimethyl-1,2-dihydroquinolin-4-yl)amino]-N-{cis-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide
SRG
SRG
Name:(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
Formula:C24 H39 N5 O6
SMILES:O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C
InChi:InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1
Synonyms:Syringolin A
Definition date:2007-11-20
Last modified:2021-03-01
Identifier:N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
SU1
SU1
Name:3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
Formula:C17 H16 N2 O3
SMILES:O=C(O)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C
InChi:InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
Synonyms:SU5402
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:3-{4-methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid
SY2
SY2
Name:N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
Formula:C24 H41 N5 O6
SMILES:O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C
InChi:InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1
Synonyms:Syringolin B
Definition date:2009-03-30
Last modified:2021-03-01
Identifier:N-{[(1S)-2-methyl-1-{[(3E,5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine
917
917
Name:N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide
Formula:C15 H15 N3 O3 S
SMILES:c2cc(c1cncs1)ccc2N3CC(CNC(C)=O)OC3=O
InChi:InChI=1S/C15H15N3O3S/c1-10(19)17-6-13-8-18(15(20)21-13)12-4-2-11(3-5-12)14-7-16-9-22-14/h2-5,7,9,13H,6,8H2,1H3,(H,17,19)/t13-/m0/s1
Synonyms:Llinezolid-114
Definition date:2017-03-24
Last modified:2021-03-01
Release date:2017-09-20
Identifier:N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide

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PDB entries from 2024-09-11

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