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- ChemComp-8U8: (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chrom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8U8
NameName: (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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Chemical information

Composition
Formula: C16H16O9 / Number of atoms: 41 / Formula weight: 352.293 / Formal charge: 0
Others

5ndx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8U8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NDX
History
Create componentMar 9, 2017
Initial releaseJul 11, 2018
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

CACTVS 3.385CC1=CC(=O)Oc2cc(O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O)=O)ccc12
OpenEye OEToolkits 2.0.6CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc12
OpenEye OEToolkits 2.0.6CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14+,16+/m0/s1

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InChIKey

InChI 1.03ARQXEQLMMNGFDU-ZHMBSYLPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5ndx:
The bacterial orthologue of Human a-L-iduronidase does not need N-glycan post-translational modifications to be catalytically competent: Crystallography and QM/MM insights into Mucopolysaccharidosis I

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