BioLiP

PDB

BioLiP

PDB CCD ID:

LFP

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl F N3 O

InChI:

InChI=1S/C12H11ClFN3O/c1-17-11(13)10(7-16-17)12(18)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,18)

InChIKey:

HYVAEYATDXVPMU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl
CACTVS 3.385	Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl
ACDLabs 12.01	n2(c(c(C(NCc1ccc(cc1)F)=O)cn2)Cl)C

Name:

5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-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).