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- ChemComp-NHC: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: NHC
NameName: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Synonyms: Cantharidic acid
Commentinhibitor*YM

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Chemical information

Composition
Formula: C10H14O5 / Number of atoms: 29 / Formula weight: 214.215 / Formal charge: 0
Others

3h62

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NHC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H62
History
Create componentMay 7, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
CACTVS 3.341C[C]1([CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-

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InChIKey

InChI 1.03NMTNUQBORQILRK-XCVPVQRUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
OpenEye OEToolkits 1.5.0(1R,4S,5R,6S)-5,6-dimethyl-7-oxabicyclo[2.2.1]heptane-5,6-dicarboxylic acid

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PDB entries

Showing all 4 items

PDB-3h62:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with cantharidic acid

PDB-3h63:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form)

PDB-3h67:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms complexed with cantharidic acid

PDB-3h68:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form)

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