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- ChemComp-98X: 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 98X
NameName: 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid

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Chemical information

Composition
Formula: C9H10O7 / Number of atoms: 26 / Formula weight: 230.171 / Formal charge: 0
Others

5z4s
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 98X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Z4S
History
Create componentFeb 2, 2018
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / PubChem / 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(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C
CACTVS 3.385C[C]1(O[CH]2COC(=C[CH]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC1(OC2COC(=CC2O1)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1

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InChIKey

InChI 1.03ILHRGDJLAZPQBR-QKVARQBESA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid
OpenEye OEToolkits 2.0.6(2~{R},3~{a}~{S},7~{a}~{S})-2-methyl-4,7~{a}-dihydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid

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PDB entries

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PDB-7w1e:
Crystal structure of Klebsiella pneumoniae K1 capsule-specific polysaccharide lyase in complex with products

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