Structure of PDB 5pb0 Chain B Binding Site BS01 |
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| Ligand ID | 7LX |
| InChI | InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1 |
| InChIKey | IHYCOARTGIZNKD-LJQANCHMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc3c2 | | OpenEye OEToolkits 2.0.6 | CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cnccc3c2 | | CACTVS 3.385 | CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O | | CACTVS 3.385 | CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O |
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| Formula | C20 H20 N2 O4 |
| Name | (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid;
2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid |
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| DrugBank | |
| ZINC |
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| PDB chain | 5pb0 Chain B Residue 501
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