SEQ2FUN

BioLiP

PDB CCD ID: 040
Number of entries in BioLiP: 1
Chemical formula: C11 H10 O4
InChI: InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKey: AVVYWVLNDGDANA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1C)CC(=O)C(=O)O
OpenEye OEToolkits 1.7.2Cc1ccccc1C(=O)CC(=O)C(=O)O
CACTVS 3.370Cc1ccccc1C(=O)CC(=O)C(O)=O
Name:4-(2-methylphenyl)-2,4-dioxobutanoic acid
ChEMBL: CHEMBL185898
ZINC: ZINC000028456366
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).