BioLiP

PDB

BioLiP

PDB CCD ID:

K8D

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O4

InChI:

InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)

InChIKey:

WIVUEBNYALSDOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CNc1ccc(c(c1)C(=O)O)C(=O)O
ACDLabs 12.01	c1(cc(NC)ccc1C(O)=O)C(O)=O
CACTVS 3.385	CNc1ccc(C(O)=O)c(c1)C(O)=O

Name:

4-(methylamino)benzene-1,2-dicarboxylic 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).