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BioLiP

PDB CCD ID: 2K3
Number of entries in BioLiP: 2
Chemical formula: C7 H12 O3
InChI: InChI=1S/C7H12O3/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKey: LGKQVMSGOUJVCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CC(=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC(C)CC(=O)CC(=O)O
ACDLabs 12.01O=C(CC(C)C)CC(=O)O
Name:3-OXO-5-METHYLHEXANOIC ACID
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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