BioLiP

PDB

BioLiP

PDB CCD ID:

F9W

Number of entries in BioLiP:

Chemical formula:

C13 H14 F2 O5

InChI:

InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1

InChIKey:

CSNIOFGNOFVRRH-CYDGBPFRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6	c1c(cc(cc1F)F)OC2C=C(C(C(C2O)O)O)CO
OpenEye OEToolkits 2.0.6	c1c(cc(cc1F)F)O[C@H]2C=C([C@@H]([C@@H]([C@H]2O)O)O)CO
CACTVS 3.385	OCC1=C[C@H](Oc2cc(F)cc(F)c2)[C@H](O)[C@@H](O)[C@H]1O

Name:

(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-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).