BioLiP

PDB

BioLiP

PDB CCD ID:

A1IO7

Number of entries in BioLiP:

Chemical formula:

C11 H23 N O4

InChI:

InChI=1S/C11H23NO4/c1-2-3-4-5-11(7-13)10(16)9(15)8(14)6-12-11/h8-10,12-16H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1

InChIKey:

ATZIJQARFQJARY-ZRUFSTJUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC[C@]1([C@H]([C@@H]([C@H](CN1)O)O)O)CO
CACTVS 3.385	CCCCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CCCCCC1(C(C(C(CN1)O)O)O)CO
CACTVS 3.385	CCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O

Name:

(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-2-pentyl-piperidine-3,4,5-triol

ChEMBL:

CHEMBL5029066

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).