PRD_000948
Summary
| Name: | N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide |
| Formula: | C33 H33 N3 O5 S2 |
| Formal charge: | 0 |
| Fomular weight: | 615.762 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 3HB, FF0, 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)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(3-phenylpropyl)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(CCCc3ccccc3)S(=O)(=O)c4ccc5ncsc5c4 |
| InChI | InChI | 1.03 | InChI=1S/C33H33N3O5S2/c37-27-15-7-14-26(20-27)33(39)35-30(19-25-11-5-2-6-12-25)31(38)22-36(18-8-13-24-9-3-1-4-10-24)43(40,41)28-16-17-29-32(21-28)42-23-34-29/h1-7,9-12,14-17,20-21,23,30-31,37-38H,8,13,18-19,22H2,(H,35,39)/t30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | OLPAULVXKPQQPH-IOWSJCHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5 |
| SMILES | CACTVS | 3.370 | O[CH](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](Cc4ccccc4)NC(=O)c5cccc(O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CCC[N@@](C[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CCCN(CC(C(Cc2ccccc2)NC(=O)c3cccc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5 |
