Structure of PDB 7b1e Chain A Binding Site BS01 |
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| Ligand ID | SKW |
| InChI | InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1 |
| InChIKey | FSIYTVBWWROBPT-KRWDZBQOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br | | CACTVS 3.385 | C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2 | | CACTVS 3.385 | C[C@]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2 | | OpenEye OEToolkits 2.0.7 | CC1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br |
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| Formula | C17 H17 Br N4 O S |
| Name | ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide;
(S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide |
| ChEMBL | CHEMBL5093426 |
| DrugBank | |
| ZINC | ZINC000141493347
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| PDB chain | 7b1e Chain A Residue 501
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