BioLiP

PDB

BioLiP

PDB CCD ID:

X69

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O4

InChI:

InChI=1S/C14H14N4O4/c1-22-13-6-11(17-8-9-3-2-4-16-7-9)10(14(15)19)5-12(13)18(20)21/h2-7,17H,8H2,1H3,(H2,15,19)

InChIKey:

FWSRAPWAIHFJQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccnc2
CACTVS 3.370	COc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O
ACDLabs 12.01	[O-][N+](=O)c2c(OC)cc(NCc1cccnc1)c(C(=O)N)c2

Name:

4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

ZINC:

ZINC000095921308

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).