BioLiP

PDB

BioLiP

PDB CCD ID:

I62

Number of entries in BioLiP:

Chemical formula:

C15 H22 N3 O3

InChI:

InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+

InChIKey:

GTWFMEPPTBDZDY-UXBLZVDNSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)O)C
CACTVS 3.385	CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+](O)=O
OpenEye OEToolkits 2.0.7	CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](=O)O)C
CACTVS 3.385	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O

Name:

~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide

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).