BioLiP

PDB

BioLiP

PDB CCD ID:

9XQ

Number of entries in BioLiP:

Chemical formula:

C8 H10 N3 O2

InChI:

InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p+1

InChIKey:

STUCMBRFCQKITK-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	NC(=[NH2+])Nc1cccc(c1)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=[NH2+])N)C(=O)O

Name:

[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium

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).