BioLiP

PDB

BioLiP

PDB CCD ID:

BVN

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O5

InChI:

InChI=1S/C22H27N3O5/c1-3-24(4-2)15-16-30-22(27)18-5-9-19(10-6-18)23-14-13-21(26)17-7-11-20(12-8-17)25(28)29/h5-12,23H,3-4,13-16H2,1-2H3

InChIKey:

GUFSHTOIIPHZRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7	CCN(CC)CCOC(=O)c1ccc(cc1)NCCC(=O)c2ccc(cc2)[N+](=O)[O-]

Name:

2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate

ZINC:

ZINC000008782981

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).