Structure of PDB 3spk Chain B Binding Site BS01 |
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| Ligand ID | TPV |
| InChI | InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 |
| InChIKey | SUJUHGSWHZTSEU-FYBSXPHGSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O | | OpenEye OEToolkits 1.5.0 | CCCC1(CC(=C(C(=O)O1)C(CC)c2cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4ccccc4 | | OpenEye OEToolkits 1.5.0 | CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)c2cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4ccccc4 | | CACTVS 3.341 | CCC[C]1(CCc2ccccc2)CC(=C([CH](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O | | ACDLabs 10.04 | FC(F)(F)c1ccc(nc1)S(=O)(=O)Nc2cccc(c2)C(C=3C(=O)OC(CCC)(CC=3O)CCc4ccccc4)CC |
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| Formula | C31 H33 F3 N2 O5 S |
| Name | N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE;
TIPRANAVIR |
| ChEMBL | CHEMBL222559 |
| DrugBank | DB00932 |
| ZINC | ZINC000100016058
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| PDB chain | 3spk Chain A Residue 100
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[Download structure with residue number starting from 1]
[View ligand structure]
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| Catalytic site (original residue number in PDB) |
N25 T26 G27 |
| Catalytic site (residue number reindexed from 1) |
N25 T26 G27 |
| Enzyme Commision number |
3.1.26.13: retroviral ribonuclease H. |
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