BioLiP

PDB

BioLiP

PDB CCD ID:

A1BVD

Number of entries in BioLiP:

Chemical formula:

C17 H15 F O4

InChI:

InChI=1S/C17H15FO4/c18-13-8-6-12(7-9-13)16(20)14-4-1-2-5-15(14)17(21)22-11-3-10-19/h1-2,4-9,19H,3,10-11H2

InChIKey:

RXPHTXXLGDDNLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OCCCO
CACTVS 3.385	OCCCOC(=O)c1ccccc1C(=O)c2ccc(F)cc2
ACDLabs 14.52	O=C(c1ccc(F)cc1)c1ccccc1C(=O)OCCCO

Name:

3-hydroxypropyl 2-(4-fluorobenzoyl)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).