BioLiP

PDB

BioLiP

PDB CCD ID:

UJ2

Number of entries in BioLiP:

Chemical formula:

C22 H18 N2 O3

InChI:

InChI=1S/C22H18N2O3/c1-27-20(16-9-7-15(8-10-16)14-5-3-2-4-6-14)21-23-18-12-11-17(22(25)26)13-19(18)24-21/h2-13,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1

InChIKey:

QYAGQWPYMHPLMR-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.7	COC(c1ccc(cc1)c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O
OpenEye OEToolkits 2.0.7	CO[C@@H](c1ccc(cc1)c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O
CACTVS 3.385	CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4

Name:

2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

ChEMBL:

CHEMBL5091830

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).