BioLiP

PDB

BioLiP

PDB CCD ID:

ZXD

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O3

InChI:

InChI=1S/C8H17NO3/c1-4(2)6-8(12)7(11)5(10)3-9-6/h4-12H,3H2,1-2H3/t5-,6+,7+,8-/m1/s1

InChIKey:

WNBLNSHOIGFFFW-VGRMVHKJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C1C(C(C(CN1)O)O)O
CACTVS 3.341	CC(C)[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	CC(C)[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O
CACTVS 3.341	CC(C)[CH]1NC[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	OC1C(NCC(O)C1O)C(C)C

Name:

(2S,3R,4S,5R)-2-(1-methylethyl)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).