Structure of PDB 3ikd Chain B Binding Site BS01 |
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Ligand ID | J9Z |
InChI | InChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/p-2/t15-/m1/s1 |
InChIKey | SXNKHSLGMRZBAC-OAHLLOKOSA-L |
SMILES | Software | SMILES |
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CACTVS 3.352 | [O-][P]([O-])(=O)OC[CH](Cc1ccccc1)NC(=O)c2sc3ccccc3c2 | CACTVS 3.352 | [O-][P]([O-])(=O)OC[C@@H](Cc1ccccc1)NC(=O)c2sc3ccccc3c2 | OpenEye OEToolkits 1.7.0 | c1ccc(cc1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2 | ACDLabs 11.02 | [O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3ccccc3 | OpenEye OEToolkits 1.7.0 | c1ccc(cc1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2 |
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Formula | C18 H16 N O5 P S |
Name | (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 3ikd Chain B Residue 502
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