BioLiP

PDB

BioLiP

PDB CCD ID:

9X9

Number of entries in BioLiP:

Chemical formula:

C11 H13 N9 O2

InChI:

InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)

InChIKey:

XFGYFQDKMRBURI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6	COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2)OC)N)N

Name:

3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide

ChEMBL:

CHEMBL4513418

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).