BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGZ

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2

InChI:

InChI=1S/C18H18N4O2/c1-22-11-15(10-20-22)21-18(23)17-6-4-3-5-16(17)13-7-8-19-14(9-13)12-24-2/h3-11H,12H2,1-2H3,(H,21,23)

InChIKey:

QLEJHKGASBJBRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cn(C)nc1)c1ccccc1c1ccnc(COC)c1
CACTVS 3.385	COCc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3
OpenEye OEToolkits 3.1.0.0	Cn1cc(cn1)NC(=O)c2ccccc2c3ccnc(c3)COC

Name:

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

ChEMBL:

CHEMBL5607161

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).