Structure of PDB 5zjw Chain A Binding Site BS01 |
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Ligand ID | 9EO |
InChI | InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1 |
InChIKey | ZYTOTYXABPGGHD-PDWGEAQMSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | c1ccc(cc1)[C@@H](CO)NC(=O)c2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]ccn5)/C(=O)N3 | CACTVS 3.385 | OC[C@@H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]ccn3)c4ccccc4)c5ccccc5 | CACTVS 3.385 | OC[CH](NC(=O)c1ccc2NC(=O)C(c2c1)=C(c3[nH]ccn3)c4ccccc4)c5ccccc5 | OpenEye OEToolkits 2.0.6 | c1ccc(cc1)C(CO)NC(=O)c2ccc3c(c2)C(=C(c4ccccc4)c5[nH]ccn5)C(=O)N3 | ACDLabs 12.01 | c5nc(\C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5 |
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Formula | C27 H22 N4 O3 |
Name | (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
ChEMBL | CHEMBL4160587 |
DrugBank | |
ZINC |
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PDB chain | 5zjw Chain A Residue 601
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