BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPA

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O5

InChI:

InChI=1S/C8H17NO5/c10-2-1-8(4-11)7(14)6(13)5(12)3-9-8/h5-7,9-14H,1-4H2/t5-,6+,7-,8+/m0/s1

InChIKey:

UKHJGUGGTKLIIF-FKSUSPILSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(C(C(N1)(CCO)CO)O)O)O
CACTVS 3.385	OCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H]([C@@H]([C@@](N1)(CCO)CO)O)O)O

Name:

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