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- ChemComp-46D: (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDRO... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 46D
NameName: (4ar,6R,7S,8R,8ar)-8-((5R,6R)-3-carboxy-tetrahydro-4,5,6-trihydroxy-2H-pyran-2-yloxy)-hexahydro-6,7-dihydroxy-2-methylpyrano[3,2-D][1,3]dioxine-2-carboxylic acid)
Synonyms: 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID

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Chemical information

Composition
Formula: C15H22O14 / Number of atoms: 51 / Formula weight: 426.327 / Formal charge: 0
Others

1x1j

Type: saccharide / PDB classification: ATOMS / Three letter code: 46D / Model coordinates PDB-ID: 1X1J
History
Create componentApr 11, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 3, 2021
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)C3OC(O)C(O)C(O)C3OC1OC2COC(OC2C(O)C1O)(C(=O)O)C
CACTVS 3.341C[C]1(OC[CH]2O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C(O)=O)[CH](O)[CH](O)[CH]2O1)C(O)=O
OpenEye OEToolkits 1.5.0CC1(OCC2C(O1)C(C(C(O2)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1

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InChIKey

InChI 1.03GZJXZKGVHLWBOW-AISSFXTFSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-O-{4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranosyl}-beta-D-glucopyranuronic acid
OpenEye OEToolkits 1.5.0(2S,4aR,6S,7S,8R,8aS)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxy-oxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1x1j:
Crystal Structure of Xanthan Lyase (N194A) with a Substrate.

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