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- ChemComp-62I: (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]su... -

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Basic information

EntryDatabase: PDB chemical components / ID: 62I
NameName: (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol

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Chemical information

Composition
Formula: C13H24N2O11S2 / Number of atoms: 52 / Formula weight: 448.466 / Formal charge: 0
Others

4zwi

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 62I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZWI
History
Create componentMay 21, 2015
Initial releaseAug 26, 2015
Other modificationJul 3, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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 12.01C1(C(O)C(O)C(C(COC(=O)C)O1)O)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N
CACTVS 3.385CC(=O)OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[S](=O)(=O)N2CC[CH](CC2)O[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)OC[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)O)O)O

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InChI

InChI 1.03InChI=1S/C13H24N2O11S2/c1-7(16)24-6-9-10(17)11(18)12(19)13(25-9)27(20,21)15-4-2-8(3-5-15)26-28(14,22)23/h8-13,17-19H,2-6H2,1H3,(H2,14,22,23)/t9-,10+,11-,12-,13-/m1/s1

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InChIKey

InChI 1.03BGGOUURSAFNPGN-NZEXEKPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol
OpenEye OEToolkits 1.9.2[(2R,3R,4R,5R,6R)-3,4,5-tris(oxidanyl)-6-(4-sulfamoyloxypiperidin-1-yl)sulfonyl-oxan-2-yl]methyl ethanoate

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PDB entries

Showing all 1 items

PDB-4zwi:
Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor

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