BioLiP

PDB

BioLiP

PDB CCD ID:

WV5

Number of entries in BioLiP:

Chemical formula:

C18 H31 N O5

InChI:

InChI=1S/C18H31NO5/c20-13-15-17(22)18(23)16(21)12-19(15)10-6-4-2-1-3-5-8-14-9-7-11-24-14/h7,9,11,15-18,20-23H,1-6,8,10,12-13H2/t15-,16+,17-,18-/m1/s1

InChIKey:

SVEHLYNGWWEMLW-XMTFNYHQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1
OpenEye OEToolkits 2.0.7	c1cc(oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O
OpenEye OEToolkits 2.0.7	c1cc(oc1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCCCc2occc2
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCc2occc2

Name:

(2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-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).