BioLiP

PDB

BioLiP

PDB CCD ID:

EJN

Number of entries in BioLiP:

Chemical formula:

C18 H15 F5 O6

InChI:

InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1

InChIKey:

WCSHODXKNWBNJL-VYMSMKAZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O

Name:

(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol

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).