BioLiP

PDB

BioLiP

PDB CCD ID:

QO7

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br F2 N4 O3

InChI:

InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

InChIKey:

ACWZRVQXLIRSDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO
CACTVS 3.385	Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
ACDLabs 12.01	c1(ccc(cc1F)Br)Nc2c(C(NOCCO)=O)cc3c(c2F)ncn3C

Name:

5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

ChEMBL:

CHEMBL3187723

DrugBank:

DB11967

ZINC:

ZINC000038460704

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).