BioLiP

PDB

BioLiP

PDB CCD ID:

Q0E

Number of entries in BioLiP:

Chemical formula:

C14 H11 N7

InChI:

InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)

InChIKey:

CXHWYZDXLJBAJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N
CACTVS 3.385	Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N

Name:

4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

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).