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- ChemComp-DYB: 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: DYB
NameName: 4-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium

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Chemical information

Composition
Formula: C6H15BNO3 / Number of atoms: 26 / Formula weight: 159.999 / Formal charge: 1
Others

1s84

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DYB / Model coordinates PDB-ID: 1S84
History
Create componentFeb 2, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(B1OCCO1)CCCC[NH3+]
CACTVS 3.341[NH3+]CCCCOB1OCCO1
OpenEye OEToolkits 1.5.0B1(OCCO1)OCCCC[NH3+]

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SMILES CANONICAL

CACTVS 3.341[NH3+]CCCCOB1OCCO1
OpenEye OEToolkits 1.5.0B1(OCCO1)OCCCC[NH3+]

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InChI

InChI 1.03InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1

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InChIKey

InChI 1.03KTZDASPSWBAPAR-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-(1,3,2-dioxaborolan-2-yloxy)butan-1-aminium
OpenEye OEToolkits 1.5.04-(1,3,2-dioxaborolan-2-yloxy)butylazanium

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PDB entries

Showing all 1 items

PDB-1s84:
PORCINE TRYPSIN COVALENT COMPLEX WITH 4-AMINO BUTANOL, BORATE AND ETHYLENE GLYCOL

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