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| Ligand ID | 7TL |
| InChI | InChI=1S/C21H18ClF3N4O4S/c1-33-20(32)15-13(8-29-9-21(24,25)7-14(29)19(30)31)27-17(18-26-4-5-34-18)28-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H,27,28)(H,30,31)/t14-,16-/m0/s1 |
| InChIKey | PEWCUEKNYZSVSW-HOCLYGCPSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[CH]1c3ccc(F)cc3Cl)c4sccn4 | | CACTVS 3.385 | COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3ccc(F)cc3Cl)c4sccn4 | | OpenEye OEToolkits 2.0.6 | COC(=O)C1=C(NC(=N[C@H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(=O)O)(F)F | | OpenEye OEToolkits 2.0.6 | COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3nccs3)CN4CC(CC4C(=O)O)(F)F |
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| Formula | C21 H18 Cl F3 N4 O4 S |
| Name | (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid |
| ChEMBL | CHEMBL4446995 |
| DrugBank | |
| ZINC | ZINC000215332403
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| PDB chain | 5wre Chain F Residue 201
[Download ligand structure]
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[View ligand structure]
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