BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7V

Number of entries in BioLiP:

Chemical formula:

C18 H35 F O5

InChI:

InChI=1S/C18H35FO5/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-15(19)17(22)16(21)14(13-20)24-18/h14-18,20-22H,2-13H2,1H3/t14-,15-,16-,17-,18-/m1/s1

InChIKey:

WREKVDBUBSBPMM-DUQPFJRNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1F
CACTVS 3.385	CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)F
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F

Name:

(2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol;
N-[1-[(2R,3R,4S,5S,6R)-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadecanamide

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).