BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITC

Number of entries in BioLiP:

Chemical formula:

C23 H23 N7 O2

InChI:

InChI=1S/C23H23N7O2/c1-29-14-26-20-17(3-2-4-19(20)29)18-13-25-23(21(28-18)22(24)31)27-15-5-7-16(8-6-15)30-9-11-32-12-10-30/h2-8,13-14H,9-12H2,1H3,(H2,24,31)(H,25,27)

InChIKey:

AFUGKASDRSHPJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc2c1cccc2c3cnc(Nc4ccc(cc4)N5CCOCC5)c(n3)C(N)=O
OpenEye OEToolkits 2.0.7	Cn1cnc2c1cccc2c3cnc(c(n3)C(=O)N)Nc4ccc(cc4)N5CCOCC5

Name:

6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide

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).