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- ChemComp-YTW: (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: YTW
NameName: (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol

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Chemical information

Composition
Formula: C7H13NO7S / Number of atoms: 29 / Formula weight: 255.246 / Formal charge: 0
Others

6ibk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YTW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IBK
History
Create componentNov 30, 2018
Initial releaseOct 9, 2019
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 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12
OpenEye OEToolkits 2.0.6C(C1C(C(C(C2C1OS(=O)(=O)N2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12
OpenEye OEToolkits 2.0.6C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)N2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H13NO7S/c9-1-2-4(10)6(12)5(11)3-7(2)15-16(13,14)8-3/h2-12H,1H2/t2-,3-,4+,5+,6+,7+/m1/s1

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InChIKey

InChI 1.03LDXSPHJOJCEWFB-MREPKMFUSA-N

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PDB entries

Showing all 2 items

PDB-6ibk:
Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclosulfamidate ME763

PDB-7p2z:
Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with cyclosulfamidate 4

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