BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUW

Number of entries in BioLiP:

Chemical formula:

C19 H17 F O4

InChI:

InChI=1S/C19H17FO4/c20-15-7-5-14(6-8-15)18(21)16-3-1-2-4-17(16)19(22)24-12-13-9-10-23-11-13/h1-8,13H,9-12H2/t13-/m0/s1

InChIKey:

XQKFWRREXIJMHV-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)C(=O)c2ccccc2C(=O)OC[C@H]3CCOC3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OC[C@H]3CCOC3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OCC3CCOC3
CACTVS 3.385	Fc1ccc(cc1)C(=O)c2ccccc2C(=O)OC[CH]3CCOC3
ACDLabs 14.52	O=C(OCC1CCOC1)c1ccccc1C(=O)c1ccc(F)cc1

Name:

[(3S)-oxolan-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).