BioLiP

PDB

BioLiP

PDB CCD ID:

74O

Number of entries in BioLiP:

Chemical formula:

C19 H18 N8

InChI:

InChI=1S/C19H18N8/c1-27-18(19(7-8-19)13-5-3-2-4-6-13)25-17(26-27)14-11-21-16(20)15(24-14)12-9-22-23-10-12/h2-6,9-11H,7-8H2,1H3,(H2,20,21)(H,22,23)

InChIKey:

RJOTUMAUCUPABW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
OpenEye OEToolkits 2.0.5	Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5

Name:

5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine

ChEMBL:

CHEMBL4091640

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).