Structure of PDB 8fa0 Chain A Binding Site BS01 |
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| Ligand ID | XKR |
| InChI | InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1 |
| InChIKey | WFPSRMKUJDKZKQ-ZDUSSCGKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3 | | CACTVS 3.385 | NC[C@H](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3 | | ACDLabs 12.01 | O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1 | | OpenEye OEToolkits 2.0.7 | c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)CO | | OpenEye OEToolkits 2.0.7 | c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)NC(CN)c3nc(c(s3)CO)CO |
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| Formula | C18 H17 Cl F2 N4 O3 S |
| Name | N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide;
NBD-14208 |
| ChEMBL | CHEMBL4788936 |
| DrugBank | |
| ZINC |
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| PDB chain | 8fa0 Chain A Residue 509
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