PRD_001055
Summary
| Name: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| Synonyms: | KNI-10395 |
| Formula: | C37 H44 N4 O6 S2 |
| Formal charge: | 0 |
| Fomular weight: | 704.898 |
| Component type: | peptide-like |
| Polymer sequences: | PAC, SMC, 005, 00B, 00X |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001012 |
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-(2-phenylethanoylamino)propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4)CSC5(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 |
| SMILES | CACTVS | 3.370 | CSC[CH](NC(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O)NC4c5ccccc5CC4O)C |
| InChI | InChI | 1.03 | InChI=1S/C37H44N4O6S2/c1-37(2)33(35(46)40-31-26-17-11-10-16-25(26)20-29(31)42)41(22-49-37)36(47)32(44)27(18-23-12-6-4-7-13-23)39-34(45)28(21-48-3)38-30(43)19-24-14-8-5-9-15-24/h4-17,27-29,31-33,42,44H,18-22H2,1-3H3,(H,38,43)(H,39,45)(H,40,46)/t27-,28-,29+,31-,32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | FCTXMHJXDHGIIN-ACUZRORGSA-N |
