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BioLiP

PDB CCD ID: Q4T
Number of entries in BioLiP: 1
Chemical formula: C26 H22 Cl F3 N2 O4
InChI: InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1
InChIKey: MOOARNYDOKGVQG-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[C@@H]4CCCNC4
CACTVS 3.385OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)OC4CCCNC4
Name:2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
ChEMBL: CHEMBL4751488
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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