Structure of PDB 7upj Chain B Binding Site BS01 |
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Ligand ID | INU |
InChI | InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1 |
InChIKey | GDRNWAKVNIROCG-DEOSSOPVSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5 | CACTVS 3.341 | OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5 | ACDLabs 10.04 | O=S(=O)(c1ccccc1)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5 | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O |
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Formula | C27 H29 N O5 S |
Name | N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE |
ChEMBL | |
DrugBank | DB02033 |
ZINC | ZINC000003815654
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PDB chain | 7upj Chain A Residue 100
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