PRD_000953
Summary
| Name: | N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide |
| Formula: | C31 H38 N2 O6 S |
| Formal charge: | 0 |
| Fomular weight: | 566.708 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 3HB, FCH, 4OS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Description: | SYNTHETIC HIV-1 PROTEASE INHIBITOR |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC)cc3)CC4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | SYWUYTFGNQDWGW-XZWHSSHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4 |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)S(=O)(=O)[N@@](CC2CCCCC2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)S(=O)(=O)N(CC2CCCCC2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O |
