Structure of PDB 8uuw Chain A Binding Site BS01 |
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Ligand ID | Y2N |
InChI | InChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33) |
InChIKey | HGOCITQKFLPHLS-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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ACDLabs 12.01 | CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cncs1)c1cn(C)nc1 | CACTVS 3.385 | C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4 | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C | CACTVS 3.385 | C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4 |
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Formula | C27 H31 N5 O2 S |
Name | 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 8uuw Chain A Residue 401
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