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BioLiP

PDB CCD ID: SHL
Number of entries in BioLiP: 4
Chemical formula: C7 H6 O5
InChI: InChI=1S/C7H6O5/c1-3-6(9)4(8)2-5(12-3)7(10)11/h2,9H,1H3,(H,10,11)
InChIKey: ANRPPKUCFMTTIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C=C(OC(=C1O)C)C(=O)O
OpenEye OEToolkits 1.7.6CC1=C(C(=O)C=C(O1)C(=O)O)O
CACTVS 3.370CC1=C(O)C(=O)C=C(O1)C(O)=O
Name:5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid;
Comenic 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).
  • 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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