SEQ2FUN

BioLiP

PDB CCD ID: KAY
Number of entries in BioLiP: 2
Chemical formula: C9 H8 O4
InChI: InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: CWJJAFQCTXFSTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C(O)=O)c(c1)C(O)=O
ACDLabs 12.01C(c1cc(C)ccc1C(O)=O)(O)=O
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C(=O)O)C(=O)O
Name:4-methylbenzene-1,2-dicarboxylic acid
ChEMBL: CHEMBL571530
ZINC: ZINC000000389681
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).