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    NH CH 3 O OH OH OH
    02V
    Name:(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
    Formula:C9 H11 N O4
    SMILES:O=C(O)C(c1cc(O)c(O)cc1)NC
    InChi:InChI=1S/C9H11NO4/c1-10-8(9(13)14)5-2-3-6(11)7(12)4-5/h2-4,8,10-12H,1H3,(H,13,14)/t8-/m0/s1
    Definition date:2011-06-10
    Last modified:2011-09-30
    Identifier:(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
    H 2 N N N H 3 C
    02W
    Name:2-(2-methyl-1H-benzimidazol-1-yl)ethanamine
    Formula:C10 H13 N3
    SMILES:n2c1ccccc1n(c2C)CCN
    InChi:InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3
    Definition date:2011-07-12
    Last modified:2012-01-13
    Identifier:2-(2-methyl-1H-benzimidazol-1-yl)ethanamine
    O O CH 3 CH 3 OH HO
    02X
    Name:(2S)-2-(propan-2-yl)butanedioic acid
    Formula:C7 H12 O4
    SMILES:O=C(O)C(CC(=O)O)C(C)C
    InChi:InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
    Definition date:2011-07-12
    Last modified:2012-01-13
    Identifier:(2S)-2-(propan-2-yl)butanedioic acid
    NH 2 O O + N N HO
    02Y
    Name:6-diazonio-5-oxo-L-norleucine
    Formula:C6 H10 N3 O3
    SMILES:O=C(CCC(N)C(=O)O)C[N+]#N
    InChi:InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5H,1-3,7H2/p+1/t5-/m0/s1
    Definition date:2011-07-18
    Last modified:2012-06-01
    Identifier:6-diazonio-5-oxo-L-norleucine
    N S H 2 N N H O H 2 N
    02Z
    Name:4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
    Formula:C10 H10 N4 O S
    SMILES:O=C(c1sc(nc1N)Nc2ccccc2)N
    InChi:InChI=1S/C10H10N4OS/c11-8-7(9(12)15)16-10(14-8)13-6-4-2-1-3-5-6/h1-5H,11H2,(H2,12,15)(H,13,14)
    Definition date:2011-05-12
    Last modified:2012-10-26
    Release date:2012-10-26
    Identifier:4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
    O O O HO HO
    030
    Name:(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
    Formula:C8 H12 O5
    SMILES:O=C(O)OC2CC1C(OCC1O)C2
    InChi:InChI=1S/C8H12O5/c9-6-3-12-7-2-4(1-5(6)7)13-8(10)11/h4-7,9H,1-3H2,(H,10,11)/t4-,5-,6+,7-/m1/s1
    Definition date:2011-07-28
    Last modified:2012-01-13
    Identifier:(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
    N H O O O HO N H 3 C S O O O HN O
    031
    Name:(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
    Formula:C30 H39 N3 O8 S
    SMILES:O=C1NC(CC1)CN(S(=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3C(OCC3)C4)Cc5ccccc5
    InChi:InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1
    Definition date:2009-04-22
    Last modified:2011-06-04
    Identifier:(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
    F F N H S O O CH 3 Cl O N H N
    032
    Name:N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
    Formula:C23 H18 Cl F2 N3 O3 S
    SMILES:O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC
    InChi:InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
    Synonyms:Vemurafenib
    Definition date:2010-08-17
    Last modified:2020-05-22
    Identifier:N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
    S HN O O O OH H 3 C CH 3 O N H O
    033
    Name:N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE
    Formula:C26 H24 N2 O6 S
    SMILES:O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
    InChi:InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
    Synonyms:WAY033
    Definition date:2005-06-10
    Last modified:2020-06-17
    Identifier:N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine
    HN O OH H 3 C Cl O N Cl CH 3 O
    034
    Name:5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
    Formula:C28 H22 Cl2 N2 O4
    SMILES:O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
    InChi:InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
    Definition date:2011-05-10
    Last modified:2011-09-16
    Identifier:5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
    O O HO OH P HO OH O P O O OH
    035
    Name:(2S)-2,7-bis(phosphonooxy)heptanoic acid
    Formula:C7 H16 O10 P2
    SMILES:O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
    InChi:InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1
    Definition date:2010-11-09
    Last modified:2011-06-04
    Identifier:(2S)-2,7-bis(phosphonooxy)heptanoic acid
    O O HO OH P HO O OH P O HO O
    036
    Name:(2R)-2,7-bis(phosphonooxy)heptanoic acid
    Formula:C7 H16 O10 P2
    SMILES:O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
    InChi:InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m1/s1
    Definition date:2010-11-09
    Last modified:2011-06-04
    Identifier:(2R)-2,7-bis(phosphonooxy)heptanoic acid
    NH O OH
    037
    Name:(1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid
    Formula:C8 H13 N O2
    SMILES:O=C(O)C1NCC2CCCC12
    InChi:InChI=1S/C8H13NO2/c10-8(11)7-6-3-1-2-5(6)4-9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1
    Definition date:2011-08-08
    Last modified:2012-08-31
    Release date:2012-08-31
    Identifier:(1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid
    CH 3 OH O N H H 3 C O OH HN N H O N H N N N NH NH 2 O O CH 3 H 3 C N H O
    038
    Name:3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
    Formula:C34 H46 N10 O8
    SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O
    InChi:InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34+/m0/s1
    Definition date:2010-05-14
    Last modified:2012-01-05
    Identifier:3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
    N N HN N S N CH 3 Cl O N O
    039
    Name:2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
    Formula:C21 H15 Cl N6 O2 S
    SMILES:Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
    InChi:InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
    Synonyms:PIK-39
    Definition date:2006-03-16
    Last modified:2011-06-04
    Identifier:5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4(3H)-one
    HN H 2 N CH 3 O O
    03A
    Name:(3S)-3-amino-N-cyclopropyl-2-oxohexanamide
    Formula:C9 H16 N2 O2
    SMILES:O=C(C(=O)NC1CC1)C(N)CCC
    InChi:InChI=1S/C9H16N2O2/c1-2-3-7(10)8(12)9(13)11-6-4-5-6/h6-7H,2-5,10H2,1H3,(H,11,13)/t7-/m0/s1
    Definition date:2011-08-08
    Last modified:2012-08-31
    Release date:2012-08-31
    Identifier:(3S)-3-amino-N-cyclopropyl-2-oxohexanamide
    O N N N + N S N H NH S H 3 C CH 3 H 3 C CH 3 O O O N HO _ O Cl
    03B
    Name:5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
    Formula:C47 H50 Cl N7 O6 S2
    SMILES:[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C)c6)CC7
    InChi:InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1
    Definition date:2011-07-07
    Last modified:2012-06-29
    Identifier:5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
    O H 3 C O O S N N H 3 C NH 2 N
    03C
    Name:[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
    Formula:C23 H26 N4 O3 S
    SMILES:O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
    InChi:InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
    Definition date:2010-11-09
    Last modified:2011-06-04
    Identifier:[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
    O HN OH CH 3 H 3 C HO OH HO
    03D
    Name:(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
    Formula:C30 H49 N O5
    SMILES:O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
    InChi:InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1
    Definition date:2011-08-12
    Last modified:2011-08-19
    Identifier:(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
    O NH 2 OH
    03E
    Name:1-aminocycloheptanecarboxylic acid
    Formula:C8 H15 N O2
    SMILES:O=C(O)C1(N)CCCCCC1
    InChi:InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)
    Definition date:2011-08-14
    Last modified:2011-10-28
    Identifier:1-aminocycloheptanecarboxylic acid
    OH OH O O OH CH 3 HN OH H 3 C O HO
    03F
    Name:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
    Formula:C42 H79 N O8
    SMILES:O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC
    InChi:InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
    Synonyms:N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
    Definition date:2011-08-21
    Last modified:2020-06-17
    Identifier:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
    O O CH 3 CH 3 CH 3 H 3 C NH HN Cl HN
    03G
    Name:N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
    Formula:C17 H24 Cl N3 O2
    SMILES:Clc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
    InChi:InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
    Synonyms:NBD-556
    Definition date:2011-08-24
    Last modified:2014-12-10
    Identifier:N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
    Cl OH O H 3 C CH 3
    03H
    Name:(2S)-2-chloro-4-methylpentanoic acid
    Formula:C6 H11 Cl O2
    SMILES:ClC(C(=O)O)CC(C)C
    InChi:InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
    Synonyms:(S)-alpha-chloroisocaproate
    Definition date:2011-09-28
    Last modified:2012-09-28
    Release date:2012-09-28
    Identifier:(2S)-2-chloro-4-methylpentanoic acid
    CH 3 O O CH 3 NH O S OH N O O
    03I
    Name:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
    Formula:C25 H34 N2 O6 S
    SMILES:O=S(=O)(C)C(C(=O)NO)(C)CCc1ccc(cc1)c3ccc(OCCCN2CCOCC2)cc3
    InChi:InChI=1S/C25H34N2O6S/c1-25(24(28)26-29,34(2,30)31)13-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)33-17-3-14-27-15-18-32-19-16-27/h4-11,29H,3,12-19H2,1-2H3,(H,26,28)/t25-/m1/s1
    Definition date:2011-10-04
    Last modified:2011-12-30
    Identifier:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
    HO O S
    03J
    Name:3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
    Formula:C19 H16 O2 S
    SMILES:O=C(O)CCc3ccc(c2scc(c1ccccc1)c2)cc3
    InChi:InChI=1S/C19H16O2S/c20-19(21)11-8-14-6-9-16(10-7-14)18-12-17(13-22-18)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2,(H,20,21)
    Definition date:2011-09-29
    Last modified:2012-01-13
    Identifier:3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
    168889
    PDB entries from 2020-09-16