BioLiP

PDB

BioLiP

PDB CCD ID:

6BJ

Number of entries in BioLiP:

Chemical formula:

C21 H17 N5 O

InChI:

InChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27)

InChIKey:

UKGSBPKSNSXMDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4
CACTVS 3.385	O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4
ACDLabs 12.01	c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4

Name:

N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide

ChEMBL:

CHEMBL3823306

ZINC:

ZINC000001502431

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).