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BioLiP

PDB CCD ID: G8U
Number of entries in BioLiP: 4
Chemical formula: C20 H15 Cl F3 N O4
InChI: InChI=1S/C20H15ClF3NO4/c1-11-18(21)19(27)17(16(10-26)25-11)12-5-7-13(8-6-12)28-14-3-2-4-15(9-14)29-20(22,23)24/h2-9,26H,10H2,1H3,(H,25,27)
InChIKey: YYKKTOLSPFTXSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC(F)(F)F)O)Cl
ACDLabs 12.01Clc1c(O)c(c(nc1C)CO)c3ccc(Oc2cccc(OC(F)(F)F)c2)cc3
CACTVS 3.385Cc1nc(CO)c(c(O)c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2
Name:3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
ZINC: ZINC000145009085
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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