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BioLiP

PDB CCD ID: SHV
Number of entries in BioLiP: 5
Chemical formula: C7 H14 O2
InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC(O)=O
ACDLabs 12.01O=C(O)CCCCCC
OpenEye OEToolkits 1.7.6CCCCCCC(=O)O
Name:HEPTANOIC ACID
ChEMBL: CHEMBL320358
DrugBank: DB02938
ZINC: ZINC000001577199
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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