BioLiP

PDB

BioLiP

PDB CCD ID:

J3R

Number of entries in BioLiP:

Chemical formula:

C10 H10 N4 O5

InChI:

InChI=1S/C10H10N4O5/c1-13(5-4-8(15)16)6-2-3-7(14(17)18)10-9(6)11-19-12-10/h2-3H,4-5H2,1H3,(H,15,16)

InChIKey:

SPMMNZGTRNFEDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCC(=O)O)c1ccc(c2c1non2)[N+](=O)[O-]
CACTVS 3.385	CN(CCC(O)=O)c1ccc(c2nonc12)[N+]([O-])=O

Name:

3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid

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).