BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUV

Number of entries in BioLiP:

Chemical formula:

C20 H19 F O4

InChI:

InChI=1S/C20H19FO4/c21-16-9-7-15(8-10-16)19(22)17-5-1-2-6-18(17)20(23)25-13-14-4-3-11-24-12-14/h1-2,5-10,14H,3-4,11-13H2/t14-/m0/s1

InChIKey:

CWEAJQKGFNSNKU-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)C(=O)c2ccccc2C(=O)OC[CH]3CCCOC3
CACTVS 3.385	Fc1ccc(cc1)C(=O)c2ccccc2C(=O)OC[C@H]3CCCOC3
ACDLabs 14.52	Fc1ccc(cc1)C(=O)c1ccccc1C(=O)OCC1CCCOC1
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OC[C@H]3CCCOC3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OCC3CCCOC3

Name:

[(3S)-oxan-3-yl]methyl 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).