Structure of PDB 4mf1 Chain A Binding Site BS01 |
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Ligand ID | 29Y |
InChI | InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1 |
InChIKey | WIUYFJQWJMBTCE-MOPGFXCFSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5 | CACTVS 3.385 | CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5 | ACDLabs 12.01 | O=C(Nc1nc2ccc(cc2s1)c3cnnc3)C5CC5c4ccc(cc4)CN(C)C | OpenEye OEToolkits 1.7.6 | CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5 | CACTVS 3.385 | CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5 |
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Formula | C23 H23 N5 O S |
Name | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide |
ChEMBL | CHEMBL3086536 |
DrugBank | |
ZINC | ZINC000095921410
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PDB chain | 4mf1 Chain A Residue 701
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