Structure of PDB 4gja Chain B Binding Site BS01 |
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Ligand ID | 0M3 |
InChI | InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1 |
InChIKey | TUYPQRDSHLXMFM-BJKOFHAPSA-N |
SMILES | Software | SMILES |
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ACDLabs 12.01 | O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2)CNC3)c4ccc(cc4)C | OpenEye OEToolkits 1.7.6 | Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC(c3ccccc3)c4ccccc4 | CACTVS 3.370 | Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4 | CACTVS 3.370 | Cc1ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O)NCC(c3ccccc3)c4ccccc4 | OpenEye OEToolkits 1.7.6 | Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC(c3ccccc3)c4ccccc4 |
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Formula | C27 H31 N3 O3 S |
Name | (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide |
ChEMBL | CHEMBL2322204 |
DrugBank | |
ZINC | ZINC000043151992
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PDB chain | 4gja Chain B Residue 1001
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