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- ChemComp-QV4: 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: QV4
NameName: 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose

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Chemical information

Composition
Formula: C31H53NO23 / Number of atoms: 108 / Formula weight: 807.745 / Formal charge: 0
Others

2qv4

Type: saccharide / PDB classification: HETAIN / Three letter code: QV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QV4
History
Create componentSep 4, 2007
Modify descriptorJun 4, 2011
Modify linking typeJul 23, 2020
External linksUniChem / ChemSpider / PubChem / 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(C3C(OC(OC2C(=CC(NC1C(OC(O)C(O)C1O)C)C(O)C2O)CO)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C31H53NO23/c1-7-13(16(39)21(44)28(48)49-7)32-9-2-8(3-33)25(18(41)14(9)37)53-30-23(46)19(42)27(11(5-35)51-30)55-31-24(47)20(43)26(12(6-36)52-31)54-29-22(45)17(40)15(38)10(4-34)50-29/h2,7,9-48H,3-6H2,1H3/t7-,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 1.03SPMGVWYYOZMEBD-NPPSNIQKSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,4S,5S,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-methyl-oxan-3-yl]amino]-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-2qv4:
Human pancreatic alpha-amylase complexed with nitrite and acarbose

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