 | | ED1 | | Name: | 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid | | Formula: | C40 H48 N6 O6 S | | SMILES: | O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O)N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C#N)cc4)Cc5cncn5C | | InChi: | InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48) | | Definition date: | 2008-08-11 | | Last modified: | 2011-06-04 | | Identifier: | 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid |
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 | | ED5 | | Name: | tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate | | Formula: | C32 H42 N6 O4 S | | SMILES: | O=C(OC(C)(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CCN(c3ccc(C#N)cc3)Cc4cncn4C | | InChi: | InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3 | | Definition date: | 2008-08-11 | | Last modified: | 2011-06-04 | | Identifier: | tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate |
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 | | 2PQ | | Name: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid | | Formula: | C38 H41 N O5 | | SMILES: | O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C | | InChi: | InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42) | | Definition date: | 2009-02-23 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid |
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 | | V5X | | Name: | (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE | | Formula: | C36 H41 N5 O5 | | SMILES: | O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5c4cc(OC)ccc4nc5C)CCCCCC(=O)NO | | InChi: | InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m1/s1 | | Definition date: | 2007-07-12 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-N~8~-hydroxy-2-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-N~1~-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide |
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 | | AZP | | Name: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE | | Formula: | C32 H43 N5 O9 | | SMILES: | O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N | | InChi: | InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1 | | Definition date: | 2005-07-25 | | Last modified: | 2011-06-04 | | Identifier: | ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name) |
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 | | FAQ | | Name: | Phenylacetyl coenzyme A | | Formula: | C29 H42 N7 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)Cc4ccccc4 | | InChi: | InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 | | Definition date: | 2010-12-03 | | Last modified: | 2011-06-04 | | Identifier: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} phenylethanethioate (non-preferred name) |
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 | | BD7 | | Name: | N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide | | Formula: | C33 H36 N6 O7 | | SMILES: | O=C(NO)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)Cc3ccccc3)Cc4ccc(O)cc4 | | InChi: | InChI=1S/C33H36N6O7/c1-39(32(43)28(18-25-19-34-21-35-25)37-33(44)46-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)31(42)36-27(30(41)38-45)16-23-12-14-26(40)15-13-23/h2-15,19,21,27-29,40,45H,16-18,20H2,1H3,(H,34,35)(H,36,42)(H,37,44)(H,38,41)/t27-,28-,29-/m0/s1 | | Definition date: | 2009-06-22 | | Last modified: | 2011-06-04 | | Identifier: | N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide |
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 | | BMB | | Name: | (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | | Formula: | C37 H47 N5 O3 | | SMILES: | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(NC)CC)C(CCC3CC4)CCNCc5ccccc5 | | InChi: | InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1 | | Definition date: | 2010-10-06 | | Last modified: | 2011-06-04 | | Identifier: | (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
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 | | GM3 | | Name: | N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETRACOSANAMIDE | | Formula: | C50 H99 N O8 | | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50-/m0/s1 | | Definition date: | 2005-06-23 | | Last modified: | 2011-06-04 | | Identifier: | N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide |
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 | | GP5 | | Name: | DIGUANOSINE-PENTAPHOSPHATE | | Formula: | C20 H29 N10 O24 P5 | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O | | InChi: | InChI=1S/C20H29N10O24P5/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(49-17)1-47-55(37,38)51-57(41,42)53-59(45,46)54-58(43,44)52-56(39,40)48-2-6-10(32)12(34)18(50-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6+,9-,10+,11-,12+,17-,18+ | | Definition date: | 2005-11-09 | | Last modified: | 2011-06-04 | | Identifier: | [[[[[(2S,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate |
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 | | GRD | | Name: | benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propylamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate | | Formula: | C27 H38 N8 O5 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCn2c3ncnc(c3nc2)N)CC(C)C | | InChi: | InChI=1S/C27H38N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20,22,36H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-,22-/m0/s1 | | Definition date: | 2007-12-08 | | Last modified: | 2011-06-04 | | Identifier: | benzyl [(1S)-1-{[(1S,2S)-3-{[3-(6-amino-9H-purin-9-yl)propyl]amino}-1-ethyl-2-hydroxy-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name) |
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 | | 6UL | | Name: | TETRACOSYL PALMITATE | | Formula: | C40 H80 O2 | | SMILES: | O=C(OCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h3-39H2,1-2H3 | | Definition date: | 2006-05-24 | | Last modified: | 2011-06-04 | | Identifier: | tetracosyl hexadecanoate |
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 | | JZD | | Name: | 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid | | Formula: | C37 H38 Cl4 N2 O6 | | SMILES: | Clc3cc(cc(Cl)c3OCCCCCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O | | InChi: | InChI=1S/C37H38Cl4N2O6/c38-28-20-24(42-32-16-10-8-14-26(32)36(44)45)21-29(39)34(28)48-18-12-6-4-2-1-3-5-7-13-19-49-35-30(40)22-25(23-31(35)41)43-33-17-11-9-15-27(33)37(46)47/h8-11,14-17,20-23,42-43H,1-7,12-13,18-19H2,(H,44,45)(H,46,47) | | Definition date: | 2009-08-19 | | Last modified: | 2011-06-04 | | Identifier: | 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid |
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 | | MK0 | | Name: | 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose | | Formula: | C38 H77 O9 P | | SMILES: | O=P(O)(OC1OC(C(O)C(O)C1O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC | | InChi: | InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1 | | Definition date: | 2010-09-17 | | Last modified: | 2011-06-04 | | Identifier: | 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose |
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 | | NQI | | Name: | N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE | | Formula: | C28 H40 N8 O7 | | SMILES: | O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CC=C | | InChi: | InChI=1S/C28H40N8O7/c1-3-8-19(35-27(42)22(37)14-23(38)43-4-2)25(40)34-20(11-7-12-32-28(30)31)26(41)36-21(24(29)39)13-16-15-33-18-10-6-5-9-17(16)18/h3,5-6,9-10,15,19-22,33,37H,1,4,7-8,11-14H2,2H3,(H2,29,39)(H,34,40)(H,35,42)(H,36,41)(H4,30,31,32)/t19-,20-,21-,22+/m0/s1 | | Definition date: | 2006-11-09 | | Last modified: | 2011-06-04 | | Identifier: | N~2~-[(2S)-2-{[(2R)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-L-arginyl-L-tryptophanamide |
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