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BioLiP

PDB CCD ID: 8EW
Number of entries in BioLiP: 2
Chemical formula: C6 H8 O4
InChI: InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)
InChIKey: WKRBKYFIJPGYQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CC(=O)O)CC(=O)O
CACTVS 3.385CC(CC(O)=O)=CC(O)=O
CACTVS 3.385C\C(CC(O)=O)=C\C(O)=O
Name:3-methylpent-2-enedioic 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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