BioLiP

PDB

BioLiP

PDB CCD ID:

2UQ

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O

InChI:

InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+

InChIKey:

LOHVEJATQLMRBB-MKMNVTDBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	[H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2
CACTVS 3.385	N=Cc1ncc(cn1)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CNC(=O)c2cnc(nc2)C=N
ACDLabs 12.01	O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2

Name:

N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide

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).