BioLiP

PDB

BioLiP

PDB CCD ID:

VOB

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O3

InChI:

InChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-7-5-11(6-8-12)14(15)16/h5-8H,3-4,9-10H2,1-2H3/q+4

InChIKey:

WUOVDRBJVQQBFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCN(CC)CCOc1ccc(cc1)[N+4](=O)=O

Name:

~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine

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).