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BioLiP Library

PDB CCD ID: CJE
Number of entries in BioLiP: 1
Chemical formula: C7 H12 O3
InChI: InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1
InChIKey: FNENWZWNOPCZGK-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C(C)C(=O)C
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H](C)C(=O)C
CACTVS 3.385CCOC(=O)[C@H](C)C(C)=O
CACTVS 3.385CCOC(=O)[CH](C)C(C)=O
Name:ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
ZINC: ZINC000002534764
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)(download the PDF file).
  • 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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