 | | IXF | | Name: | N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine | | Formula: | C17 H20 N6 | | SMILES: | n1cc(cc2c1nc(nc2N)N)N(c3ccc(cc3)C(C)C)C | | InChi: | InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,1-3H3,(H4,18,19,20,21,22) | | Definition date: | 2013-02-08 | | Last modified: | 2013-05-24 | | Release date: | 2013-05-29 | | Identifier: | N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine |
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 | | BL2 | | Name: | N-(tert-butoxycarbonyl)-L-leucine | | Formula: | C11 H21 N O4 | | SMILES: | O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C | | InChi: | InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1 | | Definition date: | 2012-05-31 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | N-(tert-butoxycarbonyl)-L-leucine |
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 | | C5I | | Name: | 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile | | Formula: | C15 H15 N7 O | | SMILES: | N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4 | | InChi: | InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1 | | Definition date: | 2012-12-10 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile |
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 | | 15T | | Name: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile | | Formula: | C19 H23 N5 O | | SMILES: | N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4 | | InChi: | InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1 | | Definition date: | 2013-02-14 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile |
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 | | L52 | | Name: | N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide | | Formula: | C20 H17 N3 O3 | | SMILES: | O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2 | | InChi: | InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1 | | Definition date: | 2012-07-13 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide |
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 | | 6KJ | | Name: | (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline | | Formula: | C10 H20 N4 O3 | | SMILES: | O=C(O)C(N)CC/C=N/C(=[N@H])NOC(C)(C)C | | InChi: | InChI=1S/C10H20N4O3/c1-10(2,3)17-14-9(12)13-6-4-5-7(11)8(15)16/h6-7H,4-5,11H2,1-3H3,(H2,12,14)(H,15,16)/b13-6+/t7-/m0/s1 | | Definition date: | 2012-09-04 | | Last modified: | 2013-05-10 | | Release date: | 2013-05-15 | | Identifier: | (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline |
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 | | 1L1 | | Name: | 3-cyclohexyl-N-sulfamoyl-D-alanine | | Formula: | C9 H18 N2 O4 S | | SMILES: | O=C(O)C(NS(=O)(=O)N)CC1CCCCC1 | | InChi: | InChI=1S/C9H18N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h7-8,11H,1-6H2,(H,12,13)(H2,10,14,15)/t8-/m1/s1 | | Definition date: | 2013-03-13 | | Last modified: | 2013-05-03 | | Release date: | 2013-05-08 | | Identifier: | 3-cyclohexyl-N-sulfamoyl-D-alanine |
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 | | 1HA | | Name: | 1-hydroxy-2-naphthoyl-CoA | | Formula: | C32 H42 N7 O18 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)c5ccc4ccccc4c5O | | InChi: | InChI=1S/C32H42N7O18P3S/c1-32(2,26(43)29(44)35-10-9-21(40)34-11-12-61-31(45)19-8-7-17-5-3-4-6-18(17)23(19)41)14-54-60(51,52)57-59(49,50)53-13-20-25(56-58(46,47)48)24(42)30(55-20)39-16-38-22-27(33)36-15-37-28(22)39/h3-8,15-16,20,24-26,30,41-43H,9-14H2,1-2H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1 | | Definition date: | 2012-11-29 | | Last modified: | 2013-05-03 | | Release date: | 2013-05-08 | | Identifier: | S-{(3R,5R,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} 1-hydroxynaphthalene-2-carbothioate (non-preferred name) |
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 | | 2NE | | Name: | Salicylyl CoA | | Formula: | C28 H40 N7 O18 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)c4ccccc4O | | InChi: | InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 | | Definition date: | 2012-12-20 | | Last modified: | 2013-05-03 | | Release date: | 2013-05-08 | | 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} 2-hydroxybenzenecarbothioate (non-preferred name) |
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 | | P2X | | Name: | 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol | | Formula: | C16 H16 N6 O | | SMILES: | n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N | | InChi: | InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19) | | Definition date: | 2013-03-25 | | Last modified: | 2013-05-03 | | Release date: | 2013-05-08 | | Identifier: | 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol |
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 | | WPI | | Name: | 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane | | Formula: | C33 H48 N2 O6 | | SMILES: | O(c1cc(cc(OC)c1OC)C=C/CCCN3CCCN(CCCC=Cc2cc(OC)c(OC)c(OC)c2)CC3)C | | InChi: | InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+ | | Definition date: | 2012-05-02 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane |
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 | | VSH | | Name: | tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate | | Formula: | C20 H26 N6 O3 | | SMILES: | O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC | | InChi: | InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23) | | Definition date: | 2012-05-28 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate |
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 | | SFK | | Name: | N-(4-methylpentanoyl)-L-phenylalanine | | Formula: | C15 H21 N O3 | | SMILES: | O=C(O)C(NC(=O)CCC(C)C)Cc1ccccc1 | | InChi: | InChI=1S/C15H21NO3/c1-11(2)8-9-14(17)16-13(15(18)19)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 | | Definition date: | 2013-04-15 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | N-(4-methylpentanoyl)-L-phenylalanine |
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 | | 1PJ | | Name: | 1-(4-methoxyphenyl)cyclopropanecarboxylic acid | | Formula: | C11 H12 O3 | | SMILES: | O=C(O)C2(c1ccc(OC)cc1)CC2 | | InChi: | InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13) | | Definition date: | 2013-04-20 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | 1-(4-methoxyphenyl)cyclopropanecarboxylic acid |
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 | | LF0 | | Name: | (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid | | Formula: | C25 H27 N O4 | | SMILES: | O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C | | InChi: | InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1 | | Definition date: | 2012-12-21 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid |
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 | | LF2 | | Name: | (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid | | Formula: | C22 H21 Br Cl N O3 | | SMILES: | O=C(O)C(OC(C)(C)C)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3 | | InChi: | InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1 | | Definition date: | 2012-09-06 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid |
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 | | EK1 | | Name: | (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid | | Formula: | C31 H31 N3 O4 | | SMILES: | O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4 | | InChi: | InChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1 | | Definition date: | 2012-05-10 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid |
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 | | EK8 | | Name: | (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid | | Formula: | C32 H38 N2 O4 | | SMILES: | O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4 | | InChi: | InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1 | | Definition date: | 2012-05-10 | | Last modified: | 2013-04-26 | | Release date: | 2013-05-01 | | Identifier: | (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid |
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 | | Z8Z | | Name: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide | | Formula: | C37 H48 N6 O5 S | | SMILES: | O=C(OCc1ocnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4 | | InChi: | InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1 | | Definition date: | 2012-12-07 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide |
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 | | Z9Z | | Name: | pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | | Formula: | C39 H50 N6 O4 S | | SMILES: | O=C(OCc1cccnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4 | | InChi: | InChI=1S/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-32(21-29-13-8-6-9-14-29)18-19-33(22-30-15-10-7-11-16-30)43-39(48)49-25-31-17-12-20-40-23-31/h6-17,20,23,26-28,32-33,35H,18-19,21-22,24-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t32-,33+,35+/m0/s1 | | Definition date: | 2012-12-07 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
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 | | 1J9 | | Name: | (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide | | Formula: | C21 H18 Cl2 N6 O4 | | SMILES: | Clc1ccc(nc1)NC(=O)C(Oc2ncnc3c2cnn3c4ccccc4Cl)COCCO | | InChi: | InChI=1S/C21H18Cl2N6O4/c22-13-5-6-18(24-9-13)28-20(31)17(11-32-8-7-30)33-21-14-10-27-29(19(14)25-12-26-21)16-4-2-1-3-15(16)23/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m0/s1 | | Definition date: | 2013-02-14 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide |
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 | | 1JD | | Name: | (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide | | Formula: | C22 H22 Cl N7 O3 | | SMILES: | O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C | | InChi: | InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1 | | Definition date: | 2013-02-14 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide |
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 | | 1NR | | Name: | 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide | | Formula: | C19 H27 N5 O2 S | | SMILES: | O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C | | InChi: | InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26) | | Definition date: | 2013-04-05 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide |
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 | | L88 | | Name: | (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid | | Formula: | C58 H66 N4 O11 S2 | | SMILES: | O=C(O)CCC(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCc6ccc(c5scc(c4ccccc4)c5)cc6)CCC(=O)O | | InChi: | InChI=1S/C58H66N4O11S2/c63-53(25-17-41-13-19-45(20-14-41)51-37-47(39-74-51)43-9-3-1-4-10-43)61-49(23-27-55(65)66)57(69)59-29-7-31-71-33-35-73-36-34-72-32-8-30-60-58(70)50(24-28-56(67)68)62-54(64)26-18-42-15-21-46(22-16-42)52-38-48(40-75-52)44-11-5-2-6-12-44/h1-6,9-16,19-22,37-40,49-50H,7-8,17-18,23-36H2,(H,59,69)(H,60,70)(H,61,63)(H,62,64)(H,65,66)(H,67,68)/t49-,50-/m1/s1 | | Definition date: | 2012-11-20 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid (non-preferred name) |
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 | | 0XX | | Name: | N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide | | Formula: | C54 H66 N8 O14 S2 | | SMILES: | O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5 | | InChi: | InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48+ | | Definition date: | 2012-09-18 | | Last modified: | 2013-04-19 | | Release date: | 2013-04-24 | | Identifier: | N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide |
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