BioLiP

PDB

BioLiP

PDB CCD ID:

A1IO9

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O4

InChI:

InChI=1S/C15H23NO4/c17-10-15(14(20)13(19)12(18)9-16-15)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14,16-20H,4,7-10H2/t12-,13+,14-,15+/m0/s1

InChIKey:

MIBOIJNLAPFANC-LJISPDSOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCC2(C(C(C(CN2)O)O)O)CO
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCC[C@]2([C@H]([C@@H]([C@H](CN2)O)O)O)CO
CACTVS 3.385	OC[C@@]1(CCCc2ccccc2)NC[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385	OC[C]1(CCCc2ccccc2)NC[CH](O)[CH](O)[CH]1O

Name:

(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-(3-phenylpropyl)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).