PRD_000946
Summary
| Name: | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide |
| Formula: | C30 H42 N4 O5 S2 |
| Formal charge: | 0 |
| Fomular weight: | 602.808 |
| Component type: | NON-POLYMER |
| Polymer sequences: | ACE, ILE, FI0, B6S |
| 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)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.2 | (2S,3S)-2-acetamido-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1 |
| InChIKey | InChI | 1.03 | OVZSMGMZKQWSSF-IFFHWBOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2 |
| SMILES | CACTVS | 3.370 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3 |
