Structure of PDB 8tov Chain I Binding Site BS01 |
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| Ligand ID | J6U |
| InChI | InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48) |
| InChIKey | BUHXAJCVTIHGIR-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)C(=O)N(C(=N2)[C@H](Cc3cc(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7 | | CACTVS 3.385 | Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[CH](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2 | | CACTVS 3.385 | Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2 | | ACDLabs 12.01 | O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)C(=O)N(C(=N2)C(Cc3cc(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7 |
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| Formula | C38 H37 F2 N7 O8 S2 |
| Name | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8tov Chain I Residue 301
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