PRD_000563
Summary
| Name: | N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa nyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide |
| Synonyms: | CP-108,420 |
| Formula: | C33 H48 N6 O5 S |
| Formal charge: | 0 |
| Fomular weight: | 640.836 |
| Component type: | peptide-like |
| Polymer sequences: | TRM, SMC, PCE, EMR |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001008 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2R)-1-[[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)oct-7-yn-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]-1H-benzimidazole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC |
| SMILES_CANONICAL | CACTVS | 3.370 | CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4 |
| SMILES | CACTVS | 3.370 | CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSCC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3 |
| InChI | InChI | 1.03 | InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1 |
| InChIKey | InChI | 1.03 | MDCNERSXJOKFTF-ZLPBPMGLSA-N |
