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BioLiP

PDB CCD ID: BKA
Number of entries in BioLiP: 2
Chemical formula: C7 H12 O3
InChI: InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey: PRRBQHNMYJRHFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(CCCC)CC(=O)O
CACTVS 3.341CCCCC(=O)CC(O)=O
OpenEye OEToolkits 1.5.0CCCCC(=O)CC(=O)O
Name:3-oxoheptanoic acid
ZINC: ZINC000005819871
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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