 | | A1LWR | | Name: | 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one | | Formula: | C23 H21 N3 O6 | | SMILES: | CN1C(=O)N(Cc2ccccc2[N+]([O-])=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C23H21N3O6/c1-13-15(22(29)20-18(27)8-5-9-19(20)28)10-11-17-21(13)25(23(30)24(17)2)12-14-6-3-4-7-16(14)26(31)32/h3-4,6-7,10-11,27H,5,8-9,12H2,1-2H3 | | Definition date: | 2024-01-17 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one |
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 | | A1LWU | | Name: | 4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile | | Formula: | C26 H23 N3 O5 | | SMILES: | CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C26H23N3O5/c1-15-18(25(33)24-20(30)4-3-5-21(24)31)10-11-19-23(15)26(34)29(14-22(32)28(19)2)13-17-8-6-16(12-27)7-9-17/h6-11,30H,3-5,13-14H2,1-2H3 | | Definition date: | 2024-01-17 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | 4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile |
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 | | 85W | | Name: | 5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1H-pyrimidin-6-one | | Formula: | C14 H10 N2 O5 | | SMILES: | Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3 | | InChi: | InChI=1S/C14H10N2O5/c17-8-2-6-1-7(3-9(18)12(6)10(19)4-8)13-15-5-11(20)14(21)16-13/h1-5,17-20H,(H,15,16,21) | | Synonyms: | 5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one | | Definition date: | 2023-07-10 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | 5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one |
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 | | A1AAZ | | Name: | 2-thio-thymidine | | Formula: | C10 H15 N2 O7 P S | | SMILES: | O=P(O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=S | | InChi: | InChI=1S/C10H15N2O7PS/c1-5-3-12(10(21)11-9(5)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1 | | Definition date: | 2024-01-02 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
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 | | A1AVE | | Name: | N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide | | Formula: | C27 H37 F N6 O2 | | SMILES: | CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1 | | InChi: | InChI=1S/C27H37FN6O2/c1-5-34(19(2)3)25(35)21-14-20(28)6-7-22(21)36-24-23(29-18-30-31-24)33-16-27(17-33)10-12-32(13-11-27)15-26(4)8-9-26/h6-7,14,18-19H,5,8-13,15-17H2,1-4H3 | | Definition date: | 2024-06-14 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide |
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 | | A1AVF | | Name: | (1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one | | Formula: | C27 H33 F N6 O2 | | SMILES: | O=C1CC2CC2N1Cc1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1 | | InChi: | InChI=1S/C27H33FN6O2/c1-26(4-5-26)14-32-8-6-27(7-9-32)15-33(16-27)24-25(31-30-17-29-24)36-22-3-2-20(28)10-19(22)13-34-21-11-18(21)12-23(34)35/h2-3,10,17-18,21H,4-9,11-16H2,1H3/t18-,21-/m1/s1 | | Definition date: | 2024-06-14 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | (1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one |
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 | | A1AWA | | Name: | N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Formula: | C24 H30 N4 O4 | | SMILES: | OCC(Cc1cccnc1)NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]1 | | InChi: | InChI=1S/C24H30N4O4/c1-15(2)10-20(23(30)26-17(14-29)11-16-6-5-9-25-13-16)28-24(31)21-12-18-19(27-21)7-4-8-22(18)32-3/h4-9,12-13,15,17,20,27,29H,10-11,14H2,1-3H3,(H,26,30)(H,28,31)/t17-,20-/m0/s1 | | Definition date: | 2024-06-28 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
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 | | A1AWB | | Name: | N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1H-indole-2-carboxamide | | Formula: | C26 H32 N4 O4 | | SMILES: | O=C1NC=CC=C1CC(CO)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2ccccc2[NH]1 | | InChi: | InChI=1S/C26H32N4O4/c31-16-20(14-19-10-6-12-27-24(19)32)28-25(33)22(13-17-7-2-1-3-8-17)30-26(34)23-15-18-9-4-5-11-21(18)29-23/h4-6,9-12,15,17,20,22,29,31H,1-3,7-8,13-14,16H2,(H,27,32)(H,28,33)(H,30,34)/t20-,22-/m0/s1 | | Definition date: | 2024-06-28 | | Last modified: | 2025-01-10 | | Release date: | 2025-01-15 | | Identifier: | N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1H-indole-2-carboxamide |
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 | | HC4 | | Name: | 4'-HYDROXYCINNAMIC ACID | | Formula: | C9 H8 O3 | | SMILES: | Oc1ccc(/C=C/C(=O)O)cc1 | | InChi: | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ | | Synonyms: | PARA-COUMARIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2025-01-08 | | Identifier: | (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid |
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 | | A1IU7 | | Name: | ~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide | | Formula: | C16 H15 N3 O | | SMILES: | CCC(=O)Nc1ccccc1c2cnc3[nH]ccc3c2 | | InChi: | InChI=1S/C16H15N3O/c1-2-15(20)19-14-6-4-3-5-13(14)12-9-11-7-8-17-16(11)18-10-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20) | | Definition date: | 2024-11-25 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | ~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide |
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 | | A1A4U | | Name: | (2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide | | Formula: | C32 H35 N3 O3 S2 | | SMILES: | O=S(=O)(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1ccccc1 | | InChi: | InChI=1S/C32H35N3O3S2/c36-32(34-21-11-17-28-16-10-20-33-24-28)31(23-27-14-6-2-7-15-27)39-25-29(22-26-12-4-1-5-13-26)35-40(37,38)30-18-8-3-9-19-30/h1-10,12-16,18-20,24,29,31,35H,11,17,21-23,25H2,(H,34,36)/t29-,31+/m0/s1 | | Definition date: | 2024-09-05 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | (2R)-2-{[(2S)-2-(benzenesulfonamido)-3-phenylpropyl]sulfanyl}-3-phenyl-N-[3-(pyridin-3-yl)propyl]propanamide |
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 | | A1A4V | | Name: | N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide | | Formula: | C36 H36 N4 O2 S | | SMILES: | O=C(NC(Cc1cccc2ccccc21)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1 | | InChi: | InChI=1S/C36H36N4O2S/c41-35(31-17-9-20-38-25-31)40-32(23-30-16-6-15-29-14-4-5-18-33(29)30)26-43-34(22-27-10-2-1-3-11-27)36(42)39-21-8-13-28-12-7-19-37-24-28/h1-7,9-12,14-20,24-25,32,34H,8,13,21-23,26H2,(H,39,42)(H,40,41)/t32-,34+/m0/s1 | | Definition date: | 2024-09-05 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | N-[(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide |
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 | | A1ASZ | | Name: | 5-sulfanyl-L-histidine | | Formula: | C6 H9 N3 O2 S | | SMILES: | Sc1[NH]cnc1CC(N)C(=O)O | | InChi: | InChI=1S/C6H9N3O2S/c7-3(6(10)11)1-4-5(12)9-2-8-4/h2-3,12H,1,7H2,(H,8,9)(H,10,11)/t3-/m0/s1 | | Definition date: | 2024-05-23 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | 5-sulfanyl-L-histidine |
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 | | A1AWZ | | Name: | (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4M)-4-(8-methoxyquinolin-6-yl)-1H-1,2,3-triazol-1-yl]propan-2-ol | | Formula: | C29 H24 F5 N5 O3 | | SMILES: | OC(Cn1cc(nn1)c1cc2cccnc2c(OC)c1)(c1cc(c(F)c(n1)c1ccc(F)cc1)C(C)(C)O)C(F)(F)F | | InChi: | InChI=1S/C29H24F5N5O3/c1-27(2,40)20-13-23(36-26(24(20)31)16-6-8-19(30)9-7-16)28(41,29(32,33)34)15-39-14-21(37-38-39)18-11-17-5-4-10-35-25(17)22(12-18)42-3/h4-14,40-41H,15H2,1-3H3/t28-/m0/s1 | | Synonyms: | JNJ-2729 | | Definition date: | 2024-07-10 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4M)-4-(8-methoxyquinolin-6-yl)-1H-1,2,3-triazol-1-yl]propan-2-ol |
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 | | A1BEB | | Name: | 2-Methyllysine | | Formula: | C7 H16 N2 O2 | | SMILES: | NC(C)(CCCCN)C(=O)O | | InChi: | InChI=1S/C7H16N2O2/c1-7(9,6(10)11)4-2-3-5-8/h2-5,8-9H2,1H3,(H,10,11)/t7-/m0/s1 | | Definition date: | 2024-10-25 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | 2-methyl-L-lysine |
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 | | A1BIQ | | Name: | 2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile | | Formula: | C19 H11 F N4 | | SMILES: | Fc1ccc(cc1)c1nc2cc(ccn2c1c1ccncc1)C#N | | InChi: | InChI=1S/C19H11FN4/c20-16-3-1-14(2-4-16)18-19(15-5-8-22-9-6-15)24-10-7-13(12-21)11-17(24)23-18/h1-11H | | Definition date: | 2024-12-01 | | Last modified: | 2025-01-03 | | Release date: | 2025-01-08 | | Identifier: | (4R)-2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile |
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 | | A1H1B | | Name: | D-glycero-beta-D-galacto-heptopyranose | | Formula: | C7 H14 O7 | | SMILES: | OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1 | | Synonyms: | D-glycero-beta-D-galacto-heptose | | Definition date: | 2023-12-21 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol |
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 | | A1H1F | | Name: | 6-deoxy-6-sulfo-beta-D-galacto-heptopyranose | | Formula: | C6 H12 O8 S | | SMILES: | O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 | | Synonyms: | 6-deoxy-6-sulfo-beta-D-galacto-heptose | | Definition date: | 2023-12-21 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | [(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid |
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 | | WBE | | Name: | 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide | | Formula: | C34 H37 Cl2 F N10 O3 | | SMILES: | N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCNc1nnc(N)[NH]1 | | InChi: | InChI=1S/C34H37Cl2FN10O3/c35-24-9-8-22(27(36)17-24)16-29(44-31(49)28(39)15-21-4-1-2-5-23(21)19-38)32(50)43-26(14-20-6-10-25(37)11-7-20)18-30(48)41-12-3-13-42-34-45-33(40)46-47-34/h1-2,4-11,17,26,28-29H,3,12-16,18,39H2,(H,41,48)(H,43,50)(H,44,49)(H4,40,42,45,46,47)/t26-,28+,29+/m0/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide |
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 | | WBK | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide | | Formula: | C36 H43 Cl2 F N6 O3 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCCN(C)C | | InChi: | InChI=1S/C36H43Cl2FN6O3/c1-45(2)17-7-3-6-16-42-34(46)22-30(18-24-10-14-29(39)15-11-24)43-36(48)33(20-26-12-13-28(37)21-31(26)38)44-35(47)32(41)19-25-8-4-5-9-27(25)23-40/h4-5,8-15,21,30,32-33H,3,6-7,16-20,22,41H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)/t30-,32+,33+/m0/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
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 | | WBO | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide | | Formula: | C35 H41 Cl2 F N6 O3 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C | | InChi: | InChI=1S/C35H41Cl2FN6O3/c1-44(2)16-6-5-15-41-33(45)21-29(17-23-9-13-28(38)14-10-23)42-35(47)32(19-25-11-12-27(36)20-30(25)37)43-34(46)31(40)18-24-7-3-4-8-26(24)22-39/h3-4,7-14,20,29,31-32H,5-6,15-19,21,40H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/t29-,31+,32+/m0/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
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 | | WCZ | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide | | Formula: | C37 H44 Cl2 F N7 O3 | | SMILES: | N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN1CCN(C)CC1 | | InChi: | InChI=1S/C37H44Cl2FN7O3/c1-46-15-17-47(18-16-46)14-4-13-43-35(48)23-31(19-25-7-11-30(40)12-8-25)44-37(50)34(21-27-9-10-29(38)22-32(27)39)45-36(49)33(42)20-26-5-2-3-6-28(26)24-41/h2-3,5-12,22,31,33-34H,4,13-21,23,42H2,1H3,(H,43,48)(H,44,50)(H,45,49)/t31-,33+,34+/m0/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide |
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 | | WDQ | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide | | Formula: | C37 H37 Cl2 F N6 O3 | | SMILES: | N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1cccnc1 | | InChi: | InChI=1S/C37H37Cl2FN6O3/c38-29-12-11-27(32(39)20-29)19-34(46-36(48)33(42)18-26-7-1-2-8-28(26)22-41)37(49)45-31(17-24-9-13-30(40)14-10-24)21-35(47)44-16-4-6-25-5-3-15-43-23-25/h1-3,5,7-15,20,23,31,33-34H,4,6,16-19,21,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide |
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 | | WE8 | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide | | Formula: | C37 H37 Cl2 F N6 O3 | | SMILES: | N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1ccncc1 | | InChi: | InChI=1S/C37H37Cl2FN6O3/c38-29-10-9-27(32(39)21-29)20-34(46-36(48)33(42)19-26-5-1-2-6-28(26)23-41)37(49)45-31(18-25-7-11-30(40)12-8-25)22-35(47)44-15-3-4-24-13-16-43-17-14-24/h1-2,5-14,16-17,21,31,33-34H,3-4,15,18-20,22,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide |
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 | | WEK | | Name: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-D-phenylalaninamide | | Formula: | C34 H38 Cl2 F N5 O4 | | SMILES: | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCOC | | InChi: | InChI=1S/C34H38Cl2FN5O4/c1-46-15-5-4-14-40-32(43)20-28(16-22-8-12-27(37)13-9-22)41-34(45)31(18-24-10-11-26(35)19-29(24)36)42-33(44)30(39)17-23-6-2-3-7-25(23)21-38/h2-3,6-13,19,28,30-31H,4-5,14-18,20,39H2,1H3,(H,40,43)(H,41,45)(H,42,44)/t28-,30+,31+/m0/s1 | | Definition date: | 2023-10-02 | | Last modified: | 2024-12-27 | | Release date: | 2025-01-01 | | Identifier: | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-D-phenylalaninamide |
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