BioLiP

PDB

BioLiP

PDB CCD ID:

A1IF1

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl F N O3

InChI:

InChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3

InChIKey:

YZLWOCVNTNMLKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl
CACTVS 3.385	CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2

Name:

(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate

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).