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- ChemComp-TOR: [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]diox... -

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Basic information

EntryDatabase: PDB chemical components / ID: TOR
NameName: [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate
Synonyms: topiramate
Commentmedication*YM

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Chemical information

Composition
Formula: C12H21NO8S / Number of atoms: 43 / Formula weight: 339.362 / Formal charge: 0
Others

3hku

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TOR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HKU
History
Create componentJun 3, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C)N
CACTVS 3.341CC1(C)O[CH]2CO[C]3(CO[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1
OpenEye OEToolkits 1.5.0CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
OpenEye OEToolkits 1.5.0CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

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InChIKey

InChI 1.03KJADKKWYZYXHBB-XBWDGYHZSA-N

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PDB entries

Showing all 4 items

PDB-3hku:
Human carbonic anhydrase II in complex with topiramate

PDB-3lxe:
Human Carbonic Anhydrase I in complex with topiramate

PDB-5jna:
Crystal structure for the complex of human carbonic anhydrase IV and topiramate

PDB-7yg5:
Structure of human R-type voltage-gated CaV2.3-alpha2/delta1-beta1 channel complex in the topiramate-bound state

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