PRD_000947
Summary
| Name: | N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide |
| Formula: | C31 H35 N3 O5 S2 |
| Formal charge: | 0 |
| Fomular weight: | 593.757 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 3HB, FCH, B6S |
| 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-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(cyclohexylmethyl)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(CC3CCCCC3)S(=O)(=O)c4ccc5ncsc5c4 |
| InChI | InChI | 1.03 | InChI=1S/C31H35N3O5S2/c35-25-13-7-12-24(17-25)31(37)33-28(16-22-8-3-1-4-9-22)29(36)20-34(19-23-10-5-2-6-11-23)41(38,39)26-14-15-27-30(18-26)40-21-32-27/h1,3-4,7-9,12-15,17-18,21,23,28-29,35-36H,2,5-6,10-11,16,19-20H2,(H,33,37)/t28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | ZALSSBYFYBCJII-URLMMPGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5 |
| SMILES | CACTVS | 3.370 | O[CH](CN(CC1CCCCC1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](Cc4ccccc4)NC(=O)c5cccc(O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C[C@@H]([C@@H](C[N@](CC2CCCCC2)S(=O)(=O)c3ccc4c(c3)scn4)O)NC(=O)c5cccc(c5)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(C(CN(CC2CCCCC2)S(=O)(=O)c3ccc4c(c3)scn4)O)NC(=O)c5cccc(c5)O |
