BioLiP

PDB

BioLiP

PDB CCD ID:

PJS

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl F N3 O

InChI:

InChI=1S/C14H13ClFN3O/c1-9-17-7-6-13(18-9)14(20)19(2)8-10-11(15)4-3-5-12(10)16/h3-7H,8H2,1-2H3

InChIKey:

MOTYBLMYPYOWBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nccc(n1)C(=O)N(C)Cc2c(cccc2Cl)F
CACTVS 3.385	CN(Cc1c(F)cccc1Cl)C(=O)c2ccnc(C)n2
ACDLabs 12.01	Cc1nc(ccn1)C(N(Cc2c(F)cccc2Cl)C)=O

Name:

N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpyrimidine-4-carboxamide

ZINC:

ZINC000048708335

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).