BioLiP

PDB

BioLiP

PDB CCD ID:

UYS

Number of entries in BioLiP:

Chemical formula:

C16 H17 N7 O

InChI:

InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)

InChIKey:

RQKKLGFFJIDEHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc2ccccc2
CACTVS 3.385	CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N
OpenEye OEToolkits 2.0.7	CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2

Name:

3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide

ChEMBL:

CHEMBL5276282

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).