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- ChemComp-TXT: 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: TXT
NameName: 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose

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Chemical information

Composition
Formula: C31H55NO23 / Number of atoms: 110 / Formula weight: 809.761 / Formal charge: 0
Others

3k02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K02
History
Create componentSep 29, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 11.02O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(CO)C(OC3OC(C)C(NC2CC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)CO
CACTVS 3.352C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1N[CH]5C[CH](CO)[CH](O)[CH](O)[CH]5O
OpenEye OEToolkits 1.7.0CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)NC5CC(C(C(C5O)O)O)CO

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SMILES CANONICAL

CACTVS 3.352C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@H](O)[C@@H]1N[C@H]5C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O
OpenEye OEToolkits 1.7.0C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)N[C@H]5CC([C@@H]([C@H]([C@@H]5O)O)O)CO

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InChI

InChI 1.03InChI=1S/C31H55NO23/c1-7-13(32-9-2-8(3-33)14(37)17(40)15(9)38)16(39)22(45)29(49-7)53-26-11(5-35)51-31(23(46)19(26)42)55-27-12(6-36)52-30(24(47)20(27)43)54-25-10(4-34)50-28(48)21(44)18(25)41/h7-48H,2-6H2,1H3/t7-,8+,9+,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1

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InChIKey

InChI 1.03IVFOOIPIJGLQPY-UHRLXRDBSA-N

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SYSTEMATIC NAME

ACDLabs 11.024,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
OpenEye OEToolkits 1.6.1(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2R,3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

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PDB entries

Showing all 1 items

PDB-3k02:
Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium.

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