BioLiP

PDB

BioLiP

PDB CCD ID:

FH2

Number of entries in BioLiP:

Chemical formula:

C7 H11 F O4

InChI:

InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1

InChIKey:

GCEFMEUYUSFIFI-ZTYPAOSTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1=C([C@@H]([C@@H]([C@H]([C@H]1O)F)O)O)CO
CACTVS 3.385	OCC1=C[C@H](O)[C@H](F)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6	C1=C(C(C(C(C1O)F)O)O)CO
CACTVS 3.385	OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O

Name:

(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-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).