BioLiP

PDB

BioLiP

PDB CCD ID:

085

Number of entries in BioLiP:

Chemical formula:

C22 H16 N4 O3

InChI:

InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)

InChIKey:

FHYUGAJXYORMHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)c1ccc(cc1)c5nc(c2ncccc2)c(c3ccc4OCOc4c3)n5
OpenEye OEToolkits 1.7.2	c1ccnc(c1)c2c([nH]c(n2)c3ccc(cc3)C(=O)N)c4ccc5c(c4)OCO5
CACTVS 3.370	NC(=O)c1ccc(cc1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5

Name:

4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide;
SB431542

ChEMBL:

CHEMBL440084

ZINC:

ZINC000000603769

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).