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- ChemComp-SMS: SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUC... -

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Basic information

EntryDatabase: PDB chemical components / ID: SMS
NameName: sulfamic acid 2,3-O-(1-methylethylidene)-4,5-O-sulfonyl-beta-fructopyranose ester

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Chemical information

Composition
Formula: C9H15NO10S2 / Number of atoms: 37 / Formula weight: 361.346 / Formal charge: 0
Others

1eou

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SMS / Model coordinates PDB-ID: 1EOU
History
Create componentApr 12, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N
CACTVS 3.341CC1(C)O[CH]2[CH]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)=O)O1
OpenEye OEToolkits 1.5.0CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1

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InChIKey

InChI 1.03GGOAQSGCBDRTHT-JAKMQLQISA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(3aR,5aS,8aS,8bS)-7,7-dimethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate

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PDB entries

Showing all 1 items

PDB-1eou:
CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH AN ANTICONVULSANT SUGAR SULFAMATE

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