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BioLiP

PDB CCD ID: AW9
Number of entries in BioLiP: 6
Chemical formula: C5 H6 O4
InChI: InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)
InChIKey: NKHAVTQWNUWKEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)C=CC(=O)O
CACTVS 3.385COC(=O)\C=C/C(O)=O
ACDLabs 12.01O=C(O)\C=C/C(OC)=O
CACTVS 3.385COC(=O)C=CC(O)=O
Name:(2Z)-4-methoxy-4-oxobut-2-enoic acid
ChEMBL: CHEMBL4577612
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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