BioLiP

PDB

BioLiP

PDB CCD ID:

B0X

Number of entries in BioLiP:

Chemical formula:

C23 H21 N3 O4

InChI:

InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)

InChIKey:

SWNQXLUHHMLVFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13
OpenEye OEToolkits 2.0.6	Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)C

Name:

3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

ChEMBL:

CHEMBL4752692

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).