BioLiP

PDB

BioLiP

PDB CCD ID:

RU5

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl N3 O2

InChI:

InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)

InChIKey:

UXGJAOIJSROTTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4ccc(Oc3ccc(c2nc1ccc(cc1n2)C(=O)N)cc3)cc4
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)Oc4ccc(cc4)Cl
CACTVS 3.385	NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3

Name:

2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE

ChEMBL:

CHEMBL179583

ZINC:

ZINC000003815901

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).