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BioLiP

PDB CCD ID: NF3
Number of entries in BioLiP: 2
Chemical formula: C6 H8 O4
InChI: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
InChIKey: XLYMOEINVGRTEX-ARJAWSKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)C=CC(O)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C=CC(=O)O
OpenEye OEToolkits 2.0.7CCOC(=O)/C=C\C(=O)O
CACTVS 3.385CCOC(=O)\C=C/C(O)=O
Name:(~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid
ZINC: ZINC000100004911
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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