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- ChemComp-GYT: BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBONYL)-4,7,1... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GYT
NameName: bis-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxycarbonyl)-4,7,10-trioxa-1,13-tridecanediamine

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Chemical information

Composition
Formula: C28H50N4O17 / Number of atoms: 99 / Formula weight: 714.713 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GYT / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 26, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(=O)C
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OC(=O)NCCCOCCOCCOCCCNC(=O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)O

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InChI

InChI 1.03InChI=1S/C28H50N4O17/c1-15(35)31-19-23(39)21(37)17(13-33)46-25(19)48-27(41)29-5-3-7-43-9-11-45-12-10-44-8-4-6-30-28(42)49-26-20(32-16(2)36)24(40)22(38)18(14-34)47-26/h17-26,33-34,37-40H,3-14H2,1-2H3,(H,29,41)(H,30,42)(H,31,35)(H,32,36)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1

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InChIKey

InChI 1.03RLNVSMVMMKEUND-VCVUPCPRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (15-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-15-oxo-4,7,10-trioxa-14-azapentadec-1-yl)carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-[3-[2-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate

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PDB entries

Showing all 1 items

PDB-2x52:
CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 3 IN COMPLEX WITH A SYNTHETIC DIVALENT CARBOHYDRATE LIGAND

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