PRD_000578
Summary
| Name: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide |
| Synonyms: | KNI-10673 |
| Formula: | C34 H49 N5 O5 S |
| Formal charge: | 0 |
| Fomular weight: | 639.848 |
| Component type: | peptide-like |
| Polymer sequences: | 004, TBG, 005, 00B, IBN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001012 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(2S)-2-amino-2-phenylacetyl]-N-[(2S,3S)-4-{(4R)-5,5-dimethyl-4-[(2-methylpropyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide |
| OpenEye OEToolkits | 1.7.0 | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C |
| SMILES | CACTVS | 3.370 | CC(C)CNC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](N)c3ccccc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)CNC(=O)[C@@H]1C(SCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)N)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CNC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H49N5O5S/c1-21(2)19-36-31(43)28-34(6,7)45-20-39(28)32(44)26(40)24(18-22-14-10-8-11-15-22)37-30(42)27(33(3,4)5)38-29(41)25(35)23-16-12-9-13-17-23/h8-17,21,24-28,40H,18-20,35H2,1-7H3,(H,36,43)(H,37,42)(H,38,41)/t24-,25-,26-,27+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | GKUGZHJDSRCEKG-APNLASKRSA-N |
