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BioLiP Library

PDB CCD ID: B1O
Number of entries in BioLiP: 1
Chemical formula: C23 H20 F N3 O4
InChI: InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29)
InChIKey: GHTWTHJHQYRTGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)C)Oc2ccc3c(c2F)n(c(n3)COc4cccc(c4)C(=O)O)C
Name:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
ChEMBL: CHEMBL4740359
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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