PRD_000952
Summary
| Name: | N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide |
| Formula: | C29 H43 N3 O6 S |
| Formal charge: | 0 |
| Fomular weight: | 561.733 |
| Component type: | NON-POLYMER |
| Polymer sequences: | ACE, ILE, FV0, 4OS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Description: | SYNTHETIC HIV-1 PROTEASE INHIBITOR |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.2 | (2S,3S)-2-acetamido-N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2ccc(OC)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C29H43N3O6S/c1-7-21(4)28(30-22(5)33)29(35)31-26(17-23-11-9-8-10-12-23)27(34)19-32(18-20(2)3)39(36,37)25-15-13-24(38-6)14-16-25/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26-,27+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | SMFNBADPJMISMS-PSRPIYIESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C |
