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- ChemComp-3T7: 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3T7
NameName: 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole

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Chemical information

Composition
Formula: C20H24N10O7S2 / Number of atoms: 63 / Formula weight: 580.597 / Formal charge: 0
Others

4rn4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3T7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RN4
History
Create componentOct 23, 2014
Initial releaseJan 28, 2015
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 12.01O=S(=O)(c1nnc(s1)N(Cc2nnn(c2)C3OC(CO)C(O)C(O)C3O)Cc5nnn(c4ccccc4)c5)N
CACTVS 3.385N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)Cc4cn(nn4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)C4C(C(C(C(O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1sc(nn1)N(Cc2cn(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cn(nn4)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)n2cc(nn2)CN(Cc3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)c5nnc(s5)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C20H24N10O7S2/c21-39(35,36)20-25-24-19(38-20)28(6-11-8-29(26-22-11)13-4-2-1-3-5-13)7-12-9-30(27-23-12)18-17(34)16(33)15(32)14(10-31)37-18/h1-5,8-9,14-18,31-34H,6-7,10H2,(H2,21,35,36)/t14-,15-,16+,17-,18-/m1/s1

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InChIKey

InChI 1.03LSGCOZZUFANMGB-UYTYNIKBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole
OpenEye OEToolkits 1.7.65-[[1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methyl-[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino]-1,3,4-thiadiazole-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-4rn4:
Human Carbonic anhydrases II in complex with a acetazolamide derivative comprising one hydrophobic and one hydrophilic tail moiety

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