BioLiP

PDB

BioLiP

PDB CCD ID:

OAM

Number of entries in BioLiP:

Chemical formula:

C13 H18 N8

InChI:

InChI=1S/C13H18N8/c1-10-17-18-13(11-8-16-19(2)12(11)14)21(10)6-3-5-20-7-4-15-9-20/h4,7-9H,3,5-6,14H2,1-2H3

InChIKey:

UZDLBPIOOFFHSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n3cc(c1nnc(n1CCCn2ccnc2)C)c(N)n3C
CACTVS 3.370	Cn1ncc(c1N)c2nnc(C)n2CCCn3ccnc3
OpenEye OEToolkits 1.7.0	Cc1nnc(n1CCCn2ccnc2)c3cnn(c3N)C

Name:

4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine

ZINC:

ZINC000001384160

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).