BioLiP

PDB

BioLiP

PDB CCD ID:

ZHO

Number of entries in BioLiP:

Chemical formula:

C26 H29 N9

InChI:

InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28)

InChIKey:

JLUUVUUYIXBDCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1cc(nc2NC)c3nc4ccc(cc4n3Cc5ccccc5)N6CCN(CC6)C
CACTVS 3.385	CNc1nc(cn2c(C)nnc12)c3nc4ccc(cc4n3Cc5ccccc5)N6CCN(C)CC6

Name:

~{N},3-dimethyl-6-[6-(4-methylpiperazin-1-yl)-1-(phenylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

ChEMBL:

CHEMBL3919831

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).