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TOR : Summary
Code
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TOR
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One-letter code
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X
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Molecule name
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[(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
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Synonyms
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topiramate
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Systematic names
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Formula
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C12 H21 N O8 S
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Formal charge
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0
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Molecular weight
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339.362 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C)N |
SMILES
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CACTVS |
3.341 |
CC1(C)O[CH]2CO[C]3(CO[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C |
Canonical SMILES
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CACTVS |
3.341 |
CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | KJADKKWYZYXHBB-XBWDGYHZSA-N |
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wwPDB Information |
Atom count
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43 (22 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-06-03
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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