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- ChemComp-4TF: (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TF
NameName: (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

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Chemical information

Composition
Formula: C12H18O6 / Number of atoms: 36 / Formula weight: 258.268 / Formal charge: 0
Others

4zvz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZVZ
History
Create componentMay 21, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
CACTVS 3.385CCCOC[CH]1C[CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CCCOCC1CC2C(C(C1O2)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCOC[C@@H]1C[C@H]2O[C@@H]1[C@@H]([C@@H]2C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CCCOC[C@@H]1C[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/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1

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InChIKey

InChI 1.03KENGHAXMPKBHLS-CHHOWFRJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
OpenEye OEToolkits 1.9.2(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-4zvz:
Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

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