BioLiP

PDB

BioLiP

PDB CCD ID:

IFM

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O3

InChI:

InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

InChIKey:

QPYJXFZUIJOGNX-HSUXUTPPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1CNC[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
ACDLabs 10.04	OC1C(CO)CNCC1O
CACTVS 3.341	OC[C@H]1CNC[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C1C(C(C(CN1)O)O)CO

Name:

5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
Afegostat;
isofagomine;
(3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL

ChEMBL:

CHEMBL206468

DrugBank:

DB04545

ZINC:

ZINC000003813668

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).