BioLiP

PDB

BioLiP

PDB CCD ID:

A1BU1

Number of entries in BioLiP:

Chemical formula:

C20 H19 F O5

InChI:

InChI=1S/C20H19FO5/c21-15-7-5-14(6-8-15)19(23)17-3-1-2-4-18(17)20(24)26-12-16-9-13(10-22)11-25-16/h1-8,13,16,22H,9-12H2/t13-,16+/m1/s1

InChIKey:

QZNGZKSNLLXUDP-CJNGLKHVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OC[C@@H]3C[C@@H](CO3)CO
ACDLabs 14.52	OCC1CC(COC(=O)c2ccccc2C(=O)c2ccc(F)cc2)OC1
CACTVS 3.385	OC[C@@H]1CO[C@H](COC(=O)c2ccccc2C(=O)c3ccc(F)cc3)C1
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OCC3CC(CO3)CO
CACTVS 3.385	OC[CH]1CO[CH](COC(=O)c2ccccc2C(=O)c3ccc(F)cc3)C1

Name:

1,4-anhydro-2,3-dideoxy-5-O-[2-(4-fluorobenzoyl)benzoyl]-2-(hydroxymethyl)-D-threo-pentitol

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).