BioLiP

PDB

BioLiP

PDB CCD ID:

A1IO8

Number of entries in BioLiP:

Chemical formula:

C14 H27 N O4

InChI:

InChI=1S/C14H27NO4/c16-9-14(7-6-10-4-2-1-3-5-10)13(19)12(18)11(17)8-15-14/h10-13,15-19H,1-9H2/t11-,12+,13-,14+/m0/s1

InChIKey:

RWVDPBYGCCLPCA-RFQIPJPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C]1(CCC2CCCCC2)NC[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@@]1(CCC2CCCCC2)NC[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C1CCC(CC1)CCC2(C(C(C(CN2)O)O)O)CO
OpenEye OEToolkits 2.0.7	C1CCC(CC1)CC[C@]2([C@H]([C@@H]([C@H](CN2)O)O)O)CO

Name:

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