BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEG

Number of entries in BioLiP:

Chemical formula:

C9 H20 N2 O2

InChI:

InChI=1S/C9H20N2O2/c1-3-11(4-2)5-8-9(12)7(10)6-13-8/h7-9,12H,3-6,10H2,1-2H3/t7-,8+,9-/m1/s1

InChIKey:

DDCDODLZUKEOBE-HRDYMLBCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)C[C@@H]1OC[C@H](N)[C@H]1O
OpenEye OEToolkits 2.0.7	CCN(CC)CC1C(C(CO1)N)O
CACTVS 3.385	CCN(CC)C[CH]1OC[CH](N)[CH]1O
OpenEye OEToolkits 2.0.7	CCN(CC)C[C@H]1[C@@H]([C@@H](CO1)N)O

Name:

(2~{S},3~{R},4~{R})-4-azanyl-2-(diethylaminomethyl)oxolan-3-ol

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).