PRD_000585
Summary
| Name: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| Synonyms: | KNI-10033 |
| Formula: | C40 H45 N5 O7 S2 |
| Formal charge: | 0 |
| Fomular weight: | 771.945 |
| Component type: | peptide-like |
| Polymer sequences: | TUC, 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-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-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)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-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)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
| SMILES | CACTVS | 3.370 | CSC[CH](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3ccccc3)[CH](O)C(=O)N4CSC(C)(C)[CH]4C(=O)N[CH]5[CH](O)Cc6ccccc56 |
| 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)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC5O)C |
| InChI | InChI | 1.03 | InChI=1S/C40H45N5O7S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-54-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-53-3)42-33(47)21-52-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1 |
| InChIKey | InChI | 1.03 | NLPSIHQYIUXYOW-SHJYOGRKSA-N |
