BioLiP

PDB

BioLiP

PDB CCD ID:

CW3

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O4

InChI:

InChI=1S/C10H12N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h3-4,6,11H,2,5H2,1H3,(H,13,14)

InChIKey:

OVDGUTHABMXVMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
CACTVS 3.385	CCCNc1ccc(cc1[N+]([O-])=O)C(O)=O

Name:

3-nitro-4-(propylamino)benzoic acid;
68740-31-8

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).