BioLiP

PDB

BioLiP

PDB CCD ID:

X96

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O3

InChI:

InChI=1S/C15H16N4O3/c16-8-10-1-3-11(4-2-10)9-18-14-6-5-12(19(21)22)7-13(14)15(17)20/h1-7,18H,8-9,16H2,(H2,17,20)

InChIKey:

HSKWJUIRLWHLHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)cc1
ACDLabs 12.01	[O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c2)C(=O)N
OpenEye OEToolkits 1.7.0	c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]

Name:

2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide

ZINC:

ZINC000095920762

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).