BioLiP

PDB

BioLiP

PDB CCD ID:

P0B

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl F N3 O2

InChI:

InChI=1S/C13H13ClFN3O2/c1-18(6-8-5-12(19)17-13(20)16-8)7-9-10(14)3-2-4-11(9)15/h2-5H,6-7H2,1H3,(H2,16,17,19,20)

InChIKey:

WRXCNKOWDSUZRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(Cc1c(cccc1Cl)F)CC2=CC(=O)NC(=O)N2
CACTVS 3.385	CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl

Name:

6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione

ZINC:

ZINC000044867504

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).