PRD_000954
Summary
Name: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
Formula: | C33 H36 N2 O6 S |
Formal charge: | 0 |
Fomular weight: | 588.714 |
Component type: | NON-POLYMER |
Polymer sequences: | 3HB, FF0, 4OS |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Description: | SYNTHETIC HIV-1 PROTEASE INHIBITOR |
Program | Version | Name |
ACDLabs | 12.01 | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide |
OpenEye OEToolkits | 1.7.2 | N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(N(CCCc1ccccc1)CC(O)C(NC(=O)c2cccc(O)c2)Cc3ccccc3)c4ccc(OC)cc4 |
InChI | InChI | 1.03 | InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1 |
InChIKey | InChI | 1.03 | SBQRBWXDIRCEEU-AJQTZOPKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4 |
SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)S(=O)(=O)[N@@](CCCc2ccccc2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)S(=O)(=O)N(CCCc2ccccc2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O |