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Ligand ID | A1AE6 |
InChI | InChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1 |
InChIKey | BAIMYTMUAKNCDJ-INIZCTEOSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.7 | Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(=O)COCCF | OpenEye OEToolkits 2.0.7 | Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF | CACTVS 3.385 | Cc1ccc(cn1)c2csc(CNC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2 | CACTVS 3.385 | Cc1ccc(cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF)n2 | ACDLabs 12.01 | O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN(C1)C(=O)COCCF |
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Formula | C20 H25 F N4 O3 S |
Name | (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 8w2f Chain a Residue 301
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