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BioLiP

PDB CCD ID: PNH
Number of entries in BioLiP: 4
Chemical formula: C5 H10 O
InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C)CCC
CACTVS 3.341CCCC(C)=O
OpenEye OEToolkits 1.5.0CCCC(=O)C
Name:pentan-2-one
ChEMBL: CHEMBL45345
ZINC: ZINC000000901192
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).
  • 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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