BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEY

Number of entries in BioLiP:

Chemical formula:

C19 H13 Cl F N O3

InChI:

InChI=1S/C19H13ClFNO3/c20-14-8-16(11-22-10-14)25-19(23)17-7-6-15(9-18(17)21)24-12-13-4-2-1-3-5-13/h1-11H,12H2

InChIKey:

KPTCFQSFRDOBIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3)Cl
CACTVS 3.385	Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(Cl)c3

Name:

(5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-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).