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- ChemComp-QGA: 1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL -

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Basic information

EntryDatabase: PDB chemical components / ID: QGA
NameName: 1-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-allitol

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Chemical information

Composition
Formula: C17H33NO7 / Number of atoms: 58 / Formula weight: 363.446 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: QGA / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 14, 2007
Modify descriptorJun 4, 2011
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=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1
CACTVS 3.341OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1

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InChIKey

InChI 1.03AHJZPLOICPCLQM-HDEZJCGLSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-allitol
OpenEye OEToolkits 1.5.03-cyclohexyl-N-(2-hydroxyethyl)-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

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Kinetics and structural properties of triosephosphate isomerase from Helicobacter pylori

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