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- ChemComp-B19: N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]D... -

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Basic information

EntryDatabase: PDB chemical components / ID: B19
NameName: N-{[(3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-B:4',5'-D]pyran-3A-yl]methyl}sulfamide

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Chemical information

Composition
Formula: C12H22N2O7S / Number of atoms: 44 / Formula weight: 338.377 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: B19
History
Create componentMay 19, 2006
Modify descriptorJun 4, 2011
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)(N)NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C
CACTVS 3.341CC1(C)O[CH]2CO[C]3(CN[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1
OpenEye OEToolkits 1.5.0CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)O[C@@H]2CO[C@@]3(CN[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)CNS(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1

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InChIKey

InChI 1.03NQRKKQKMTGLNOZ-XBWDGYHZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide (non-preferred name)

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PDB entries

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PDB-2h15:
Carbonic anhydrase inhibitors: Clashing with Ala65 as a means of designing isozyme-selective inhibitors that show low affinity for the ubiquitous isozyme II

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