BioLiP

PDB

BioLiP

PDB CCD ID:

V3K

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O2

InChI:

InChI=1S/C13H13N3O2/c1-16-8-11(7-15-16)6-14-13(18)12-4-2-10(9-17)3-5-12/h2-5,7-9H,6H2,1H3,(H,14,18)

InChIKey:

OAHCODILUFYPHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)CNC(=O)c2ccc(cc2)C=O

Name:

4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide

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).