SEQ2FUN

BioLiP

PDB CCD ID: COI
Number of entries in BioLiP: 25
Chemical formula: C6 H10 O3
InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C(=O)O)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(=O)C(=O)O
CACTVS 3.370CC(C)CC(=O)C(O)=O
Name:2-OXO-4-METHYLPENTANOIC ACID;
alpha-ketoisocaproic acid
ChEMBL: CHEMBL445647
DrugBank: DB03229
ZINC: ZINC000001532578
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).