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BioLiP

PDB CCD ID: IBU
Number of entries in BioLiP: 0
Chemical formula: C5 H10 O3
InChI: InChI=1S/C5H10O3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey: QRAFJHXNLQTXQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)COC(O)=O
OpenEye OEToolkits 1.5.0CC(C)COC(=O)O
ACDLabs 10.04O=C(O)OCC(C)C
Name:2-methylpropyl hydrogen carbonate
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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