Structure of PDB 1qj1 Chain B Binding Site BS02 |
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| Ligand ID | 166 |
| InChI | InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1 |
| InChIKey | ZSRRBAKATXAISL-LMNJBCLMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc(ccc1c2ccc3c(c2)C(C(C3)O)C(CCCCC(=N)N)C(=O)O)O | | CACTVS 3.341 | NC(=N)CCCC[CH]([CH]1[CH](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O | | ACDLabs 10.04 | O=C(O)C(C2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H])N | | CACTVS 3.341 | NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1c2ccc3c(c2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N)N)C(=O)O)O |
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| Formula | C22 H26 N2 O4 |
| Name | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID;
GR166081 |
| ChEMBL | |
| DrugBank | DB06865 |
| ZINC | ZINC000006536377
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| PDB chain | 1qj1 Chain B Residue 1248
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