BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUS

Number of entries in BioLiP:

Chemical formula:

C20 H19 F O4

InChI:

InChI=1S/C20H19FO4/c1-13-15(10-11-24-13)12-25-20(23)18-5-3-2-4-17(18)19(22)14-6-8-16(21)9-7-14/h2-9,13,15H,10-12H2,1H3/t13-,15+/m1/s1

InChIKey:

POWQEKMIKMMKCE-HIFRSBDPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@@H]1[C@@H](CCO1)COC(=O)c2ccccc2C(=O)c3ccc(cc3)F
CACTVS 3.385	C[C@H]1OCC[C@H]1COC(=O)c2ccccc2C(=O)c3ccc(F)cc3
CACTVS 3.385	C[CH]1OCC[CH]1COC(=O)c2ccccc2C(=O)c3ccc(F)cc3
OpenEye OEToolkits 3.1.0.0	CC1C(CCO1)COC(=O)c2ccccc2C(=O)c3ccc(cc3)F
ACDLabs 14.52	O=C(OCC1CCOC1C)c1ccccc1C(=O)c1ccc(F)cc1

Name:

[(2R,3S)-2-methyloxolan-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).