PRD_002447
Summary
| Name: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide |
| Synonyms: | TELAPREVIR, bound form |
| Formula: | C36 H55 N7 O6 |
| Formal charge: | 0 |
| Fomular weight: | 681.865 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | VGL, CHG, TBG, 037, 03A |
| Non-polymer components: | |
| BIRD class: | Antiviral |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CCCC45)CCC |
| InChI | InChI | 1.03 | InChI=1S/C36H55N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-30,44H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,29+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | FTZGWEAUHOMNIG-FJRGXGLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5 |
| SMILES | CACTVS | 3.370 | CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCC(C(C(=O)NC1CC1)O)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5 |
