BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEF

Number of entries in BioLiP:

Chemical formula:

C14 H22 N2 O2

InChI:

InChI=1S/C14H22N2O2/c1-16(8-7-11-5-3-2-4-6-11)9-13-14(17)12(15)10-18-13/h2-6,12-14,17H,7-10,15H2,1H3/t12-,13-,14+/m0/s1

InChIKey:

CNCOSNYJXCHGAS-MELADBBJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCc1ccccc1)C[C@H]2[C@@H]([C@H](CO2)N)O
CACTVS 3.385	CN(CCc1ccccc1)C[CH]2OC[CH](N)[CH]2O
CACTVS 3.385	CN(CCc1ccccc1)C[C@@H]2OC[C@H](N)[C@H]2O
OpenEye OEToolkits 2.0.7	CN(CCc1ccccc1)CC2C(C(CO2)N)O

Name:

(2~{S},3~{R},4~{S})-4-azanyl-2-[[methyl(2-phenylethyl)amino]methyl]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).