BioLiP

PDB

BioLiP

PDB CCD ID:

Q0N

Number of entries in BioLiP:

Chemical formula:

C14 H17 N7 O

InChI:

InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)

InChIKey:

DSZOJRUPLFLUKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
OpenEye OEToolkits 2.0.7	c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N

Name:

4-azanyl-6-[1-(2-morpholin-4-ylethyl)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).