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BioLiP

PDB CCD ID: 3ML
Number of entries in BioLiP: 4
Chemical formula: C7 H8 O4
InChI: InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey: GXEVIPDDAUJTCF-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(=O)O[C@H]1CC(=O)O
OpenEye OEToolkits 1.5.0CC1=CC(=O)OC1CC(=O)O
CACTVS 3.341CC1=CC(=O)O[CH]1CC(O)=O
CACTVS 3.341CC1=CC(=O)O[C@H]1CC(O)=O
ACDLabs 10.04O=C1OC(C(=C1)C)CC(=O)O
Name:[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
3-methylmuconolactone
ZINC: ZINC000000902084
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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