BioLiP

PDB

BioLiP

PDB CCD ID:

B1O

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
OpenEye OEToolkits 2.0.6	Cc1ccc(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, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).