 | | 33D | | Name: | 3,3-DIMETHYLBUTAN-1-OL | | Formula: | C6 H14 O | | SMILES: | CC(C)(C)CCO | | InChi: | InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 | | Definition date: | 2011-01-17 | | Last modified: | 2011-07-22 | | Identifier: | 3,3-dimethylbutan-1-ol |
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 | | BH6 | | Name: | {[(2-chlorobenzoyl)amino]methyl}boronic acid | | Formula: | C8 H9 B Cl N O3 | | SMILES: | O=C(c1ccccc1Cl)NCB(O)O | | InChi: | InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12) | | Definition date: | 2011-01-13 | | Last modified: | 2011-07-22 | | Identifier: | {[(2-chlorobenzoyl)amino]methyl}boronic acid |
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 | | 3OS | | Name: | 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide | | Formula: | C20 H18 F3 N3 O5 | | SMILES: | O=C(NOCCO)c1c(c(F)c(F)c(C=NOCCO)c1)Nc2ccc(C#C)cc2F | | InChi: | InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+ | | Definition date: | 2010-09-14 | | Last modified: | 2011-07-22 | | Identifier: | 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{(E)-[(2-hydroxyethoxy)imino]methyl}benzamide |
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 | | FBO | | Name: | L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-lysinamide | | Formula: | C23 H30 N4 O5 | | SMILES: | O=C(NO)C(NC(=O)C(N)Cc1ccccc1)CCCCNC(=O)OCc2ccccc2 | | InChi: | InChI=1S/C23H30N4O5/c24-19(15-17-9-3-1-4-10-17)21(28)26-20(22(29)27-31)13-7-8-14-25-23(30)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,31H,7-8,13-16,24H2,(H,25,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1 | | Definition date: | 2011-01-24 | | Last modified: | 2011-07-22 | | Identifier: | L-phenylalanyl-N~6~-[(benzyloxy)carbonyl]-N-hydroxy-L-lysinamide |
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 | | FP5 | | Name: | PHENYLACETAMIDOMETHYL BORONIC ACID | | Formula: | C9 H12 B N O3 | | SMILES: | OB(O)CNC(=O)Cc1ccccc1 | | InChi: | InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12) | | Definition date: | 2011-01-12 | | Last modified: | 2011-07-22 | | Identifier: | (2-phenylethanoylamino)methylboronic acid |
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 | | 4LI | | Name: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide | | Formula: | C27 H32 Cl N9 O2 S | | SMILES: | Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NC)CSC3)Nc4c(cccc4C(=O)NC)C)CC5 | | InChi: | InChI=1S/C27H32ClN9O2S/c1-17-7-6-8-18(23(38)29-2)22(17)31-25-32-26(34-27(33-25)37-16-40-15-21(37)24(39)30-3)36-13-11-35(12-14-36)20-10-5-4-9-19(20)28/h4-10,21H,11-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,32,33,34)/t21-/m0/s1 | | Definition date: | 2011-07-13 | | Last modified: | 2011-07-22 | | Identifier: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide |
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 | | XK9 | | Name: | N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide | | Formula: | C18 H17 N7 O4 | | SMILES: | [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(C(=NNC(=[N@H])NO)C)cc3 | | InChi: | InChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+ | | Definition date: | 2010-07-07 | | Last modified: | 2011-07-15 | | Identifier: | N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide |
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 | | PMU | | Name: | (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol | | Formula: | C17 H22 N4 O3 | | SMILES: | n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C(C)C | | InChi: | InChI=1S/C17H22N4O3/c1-9(2)12-6-13(20-17(18)19-12)11-5-10(3-4-14(11)22)21-7-15(23)16(24)8-21/h3-6,9,15-16,22-24H,7-8H2,1-2H3,(H2,18,19,20)/t15-,16-/m0/s1 | | Definition date: | 2011-05-23 | | Last modified: | 2011-07-15 | | Identifier: | (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol |
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 | | 0BB | | Name: | 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid | | Formula: | C21 H20 N2 O3 S | | SMILES: | O=C(O)CCCN2c1ccccc1N(C2=O)Cc3c4c(cccc4sc3)C | | InChi: | InChI=1S/C21H20N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25) | | Definition date: | 2011-05-23 | | Last modified: | 2011-07-15 | | Identifier: | 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid |
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 | | 0DI | | Name: | (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one | | Formula: | C20 H20 Cl F2 N3 O2 | | SMILES: | O=C(N2CCN(C(=O)c1cc(F)ccc1F)CC2)C(N)Cc3cccc(Cl)c3 | | InChi: | InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1 | | Definition date: | 2011-06-16 | | Last modified: | 2011-07-15 | | Identifier: | (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one |
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 | | 1DI | | Name: | (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one | | Formula: | C17 H16 Cl2 N2 O | | SMILES: | Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3 | | InChi: | InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1 | | Definition date: | 2011-06-16 | | Last modified: | 2011-07-15 | | Identifier: | (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one |
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 | | HX2 | | Name: | (2R,5R)-hexane-2,5-diol | | Formula: | C6 H14 O2 | | SMILES: | OC(C)CCC(O)C | | InChi: | InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1 | | Definition date: | 2011-04-05 | | Last modified: | 2011-07-15 | | Identifier: | (2R,5R)-hexane-2,5-diol |
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 | | FM4 | | Name: | [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid | | Formula: | C3 H8 O7 P2 | | SMILES: | C[CH]1O[CH]1[P](O)(=O)O[P](O)(O)=O | | InChi: | InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3+/m0/s1 | | Definition date: | 2011-02-25 | | Last modified: | 2011-07-15 | | Identifier: | [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid |
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 | | FV1 | | Name: | dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium | | Formula: | C3 H8 O7 P V | | SMILES: | O=[V](OP(=O)(O)C1OC1C)(O)O | | InChi: | InChI=1S/C3H7O4P.2H2O.O.V/c1-2-3(7-2)8(4,5)6 | | Definition date: | 2011-03-07 | | Last modified: | 2011-07-15 | | Identifier: | dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium |
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 | | IL2 | | Name: | (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid | | Formula: | C22 H32 O4 | | SMILES: | O=C(O)CCCC=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1 | | InChi: | InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1 | | Definition date: | 2011-07-08 | | Last modified: | 2011-07-15 | | Identifier: | (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid |
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 | | P0H | | Name: | N-[(benzyloxy)carbonyl]glycyl-L-proline | | Formula: | C15 H18 N2 O5 | | SMILES: | O=C(N1C(C(=O)O)CCC1)CNC(=O)OCc2ccccc2 | | InChi: | InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1 | | Definition date: | 2010-11-12 | | Last modified: | 2011-07-13 | | Identifier: | N-[(benzyloxy)carbonyl]glycyl-L-proline |
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 | | 00P | | Name: | (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide | | Formula: | C22 H29 N5 O5 S | | SMILES: | O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4 | | InChi: | InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1 | | Definition date: | 2010-10-28 | | Last modified: | 2011-07-13 | | Identifier: | (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide |
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 | | 00R | | Name: | (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide | | Formula: | C24 H29 N7 O5 S | | SMILES: | O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5 | | InChi: | InChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)/t16-,17-,20-/m0/s1 | | Definition date: | 2010-10-28 | | Last modified: | 2011-07-13 | | Identifier: | (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide |
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 | | PHV | | Name: | N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide | | Formula: | C33 H40 N3 O8 P | | SMILES: | O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4 | | InChi: | InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1 | | Definition date: | 2011-03-21 | | Last modified: | 2011-07-13 | | Identifier: | N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide |
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 | | 01S | | Name: | N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide | | Formula: | C12 H22 N4 O5 | | SMILES: | O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C | | InChi: | InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1 | | Definition date: | 2008-12-12 | | Last modified: | 2011-07-13 | | Identifier: | N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide |
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 | | TR9 | | Name: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione | | Formula: | C7 H8 O4 | | SMILES: | O=C1C(O)=C(C(=O)C(O)C1)C | | InChi: | InChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1 | | Definition date: | 2011-02-17 | | Last modified: | 2011-07-13 | | Identifier: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione |
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 | | VWW | | Name: | L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide | | Formula: | C23 H27 N3 O6 S | | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NC(c1ccccc1)C(=O)O)CSCc2ccccc2 | | InChi: | InChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-,20+/m0/s1 | | Definition date: | 2009-02-05 | | Last modified: | 2011-07-13 | | Identifier: | L-gamma-glutamyl-S-benzyl-N-[(R)-carboxy(phenyl)methyl]-L-cysteinamide |
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 | | 0DO | | Name: | (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide | | Formula: | C35 H46 N4 O6 S | | SMILES: | O=S(=O)(c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4 | | InChi: | InChI=1S/C35H46N4O6S/c1-24-10-9-11-25(2)33(24)45-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(21-30(39)34(42)38-35(3,4)5)46(43,44)27-14-17-36-18-15-27/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1 | | Definition date: | 2008-11-07 | | Last modified: | 2011-07-13 | | Identifier: | (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide |
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 | | 0EL | | Name: | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine | | Formula: | C51 H78 N8 O9 | | SMILES: | O=C(O)C(NC(=O)C(NC(=O)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4 | | InChi: | InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/p+2/t37-,39+,40+,41+,42+,43?,44+/m1/s1 | | Definition date: | 2009-01-12 | | Last modified: | 2011-07-13 | | Identifier: | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine |
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 | | 0FG | | Name: | D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide | | Formula: | C22 H28 F N3 O2 | | SMILES: | Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2 | | InChi: | InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1 | | Definition date: | 2008-09-14 | | Last modified: | 2011-07-13 | | Identifier: | D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide |
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