BioLiP

PDB

BioLiP

PDB CCD ID:

37Q

Number of entries in BioLiP:

Chemical formula:

C20 H16 N6 O

InChI:

InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)

InChIKey:

CVFYLUGNOLKEFO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C=CC(=O)Nc1ccc2c(c1)n(cn2)c3cncc(n3)Nc4ccccc4
CACTVS 3.385	C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4ccccc4)n3)c2c1
ACDLabs 12.01	O=C(\C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4

Name:

N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide

ZINC:

ZINC000038307287

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).