BioLiP

PDB

BioLiP

PDB CCD ID:

UJ5

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3

InChI:

InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1

InChIKey:

PVZNGPPPFPTWEL-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)C(c2[nH]c3cc(ccc3n2)C(=O)O)OC
CACTVS 3.385	CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
CACTVS 3.385	CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)[C@@H](c2[nH]c3cc(ccc3n2)C(=O)O)OC

Name:

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

ChEMBL:

CHEMBL5086911

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).