BioLiP

PDB

BioLiP

PDB CCD ID:

PB3

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O2

InChI:

InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)

InChIKey:

GTBUZLPQANSGGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c2ncnc(C(=O)NCc1cccc(c1)C)c2)NCc3cccc(c3)C
CACTVS 3.341	Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1
OpenEye OEToolkits 1.5.0	Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C

Name:

N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE;
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)

ChEMBL:

CHEMBL511942

DrugBank:

DB04759

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).