SEQ2FUN

BioLiP

PDB CCD ID: KPL
Number of entries in BioLiP: 14
Chemical formula: C6 H10 O4
InChI: InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
InChIKey: PKVVTUWHANFMQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(CO)C(=O)C(=O)O
ACDLabs 10.04O=C(O)C(=O)C(C)(C)CO
CACTVS 3.341CC(C)(CO)C(=O)C(O)=O
Name:KETOPANTOATE;
2-DEHYDROPANTOATE
DrugBank: DB03795
ZINC: ZINC000001532800
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).