Chemical Components in the PDB

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TOR : Summary

Code

TOR

One-letter code

X

Molecule name

[(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

Systematic names

ProgramVersionName
ACDLabs 10.04 [(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 (non-preferred name)

Formula

C12 H21 N O8 S

Formal charge

0

Molecular weight

339.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C)N
SMILES CACTVS 3.341 CC1(C)O[CH]2CO[C]3(CO[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1
SMILES OpenEye OEToolkits 1.5.0 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
Canonical SMILES 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 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

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
TOR

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned