Structure of PDB 5f1r Chain A Binding Site BS01 |
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Ligand ID | 42O |
InChI | InChI=1S/C22H19NO3S/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1 |
InChIKey | BMDMKWJIRFLEEY-SFHVURJKSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.4 | c1ccc2c(c1)cccc2CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O | CACTVS 3.385 | OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45 | CACTVS 3.385 | OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45 | OpenEye OEToolkits 2.0.4 | c1ccc2c(c1)cccc2CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O |
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Formula | C22 H19 N O3 S |
Name | (3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
ChEMBL | CHEMBL1204537 |
DrugBank | |
ZINC | ZINC000029047277
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PDB chain | 5f1r Chain A Residue 301
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Enzyme Commision number |
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