PRD_000567
Summary
| Name: | (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide |
| Synonyms: | KNI-577 |
| Formula: | C28 H37 N3 O5 S |
| Formal charge: | 0 |
| Fomular weight: | 527.675 |
| Component type: | peptide-like |
| Polymer sequences: | PF0, 005, 00B, NTB |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001012 |
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (4R)-N-tert-butyl-3-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C |
| SMILES | CACTVS | 3.370 | Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(cccc1O)C(=O)N[C@@H](Cc2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(cccc1O)C(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | CGFVYUGIPISJQG-ACIOBRDBSA-N |
