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- ChemComp-ENL: (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ENL
NameName: (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Synonyms: Endothall

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Chemical information

Composition
Formula: C8H10O5 / Number of atoms: 23 / Formula weight: 186.162 / Formal charge: 0
Others

3h61

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ENL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H61
History
Create componentMay 7, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)C1C(C(=O)O)C2OC1CC2
CACTVS 3.341OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(O)=O
OpenEye OEToolkits 1.5.0C1CC2C(C(C1O2)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+

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InChIKey

InChI 1.03GXEKYRXVRROBEV-FBXFSONDSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3h61:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with norcantharidin (which is present in the structure in the hydrolyzed form)

PDB-3h64:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with endothall

PDB-3h69:
Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms complexed with endothall

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