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BioLiP

PDB CCD ID: 3XX
Number of entries in BioLiP: 1
Chemical formula: C7 H8 O3
InChI: InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+
InChIKey: CWXWDRXNERDGHE-HWKANZROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC=C1C(=O)C(=C(O1)C)O
OpenEye OEToolkits 1.7.6C/C=C/1\C(=O)C(=C(O1)C)O
CACTVS 3.370C\C=C/1OC(=C(O)C/1=O)C
CACTVS 3.370CC=C1OC(=C(O)C1=O)C
ACDLabs 12.01O=C1C(\OC(=C1O)C)=C/C
Name:(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
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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