BioLiP

PDB

BioLiP

PDB CCD ID:

C8O

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O4

InChI:

InChI=1S/C9H11N3O4/c10-3-4-11-8-2-1-6(12(15)16)5-7(8)9(13)14/h1-2,5,11H,3-4,10H2,(H,13,14)

InChIKey:

PGIQBPZLZVDGHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN
CACTVS 3.385	NCCNc1ccc(cc1C(O)=O)[N+]([O-])=O

Name:

2-(2-azanylethylamino)-5-nitro-benzoic acid

ZINC:

ZINC000004313545

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).