BioLiP

PDB

BioLiP

PDB CCD ID:

KGB

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O5

InChI:

InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1

InChIKey:

IKHOHXBNNLDFIX-AVOUXACISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO)O)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O)O
CACTVS 3.385	OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCOCc2ccccc2
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2

Name:

(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)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).