Structure of PDB 1j4r Chain B Binding Site BS01 |
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Ligand ID | 001 |
InChI | InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1 |
InChIKey | NBYCDVVSYOMFMS-VMPREFPWSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4 | ACDLabs 10.04 | O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4 | OpenEye OEToolkits 1.5.0 | COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F | OpenEye OEToolkits 1.5.0 | COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F | CACTVS 3.341 | COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4 |
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Formula | C35 H42 F2 N2 O6 |
Name | 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER; FKB-001 |
ChEMBL | |
DrugBank | DB02888 |
ZINC | ZINC000003962705
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PDB chain | 1j4r Chain B Residue 109
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