BioLiP

PDB

BioLiP

PDB CCD ID:

N8O

Number of entries in BioLiP:

Chemical formula:

C12 H15 N5 O

InChI:

InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)

InChIKey:

WVEPRWKIGLLCKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
OpenEye OEToolkits 2.0.7	Cc1cc2nc(cc(n2n1)N(C)C)NC(=O)C=C

Name:

~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide

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).