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- ChemComp-BO1: N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: BO1
NameName: N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine
Synonyms: N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE; N-(4-sulfamoylphenyl)-beta-D-glucosylamine;

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Chemical information

Composition
Formula: C12H18N2O7S / Number of atoms: 40 / Formula weight: 334.346 / Formal charge: 0
OthersType: D-saccharide / PDB classification: ATOMS / Three letter code: BO1
History
Create componentJul 12, 2006
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)(N)c1ccc(cc1)NC2OC(C(O)C(O)C2O)CO
CACTVS 3.341N[S](=O)(=O)c1ccc(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1NC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03RMCYKIOWPVOBJX-RMPHRYRLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.04-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2hl4:
Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative

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