BioLiP

PDB

BioLiP

PDB CCD ID:

WYA

Number of entries in BioLiP:

Chemical formula:

C14 H12 N8 O

InChI:

InChI=1S/C14H12N8O/c1-21(10-3-2-9-12(18-10)16-5-4-15-9)8-11-19-20-13-14(23)17-6-7-22(11)13/h2-7H,8H2,1H3,(H,17,23)

InChIKey:

SJNJEBJSEDWSOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(Cc1nnc2n1C=CNC2=O)c3ccc4c(n3)nccn4
CACTVS 3.385	CN(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3
ACDLabs 12.01	c3c(N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4

Name:

3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one

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).