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- ChemComp-4HA: 4-HYDROXYBUTAN-1-AMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: 4HA
NameName: 4-hydroxybutan-1-aminium

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Chemical information

Composition
Formula: C4H12NO / Number of atoms: 18 / Formula weight: 90.144 / Formal charge: 1
Others

1s83

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4HA / Model coordinates PDB-ID: 1S83
History
Create componentFeb 2, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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 10.04OCCCC[NH3+]
CACTVS 3.341[NH3+]CCCCO
OpenEye OEToolkits 1.5.0C(CCO)C[NH3+]

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SMILES CANONICAL

CACTVS 3.341[NH3+]CCCCO
OpenEye OEToolkits 1.5.0C(CCO)C[NH3+]

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InChI

InChI 1.03InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

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InChIKey

InChI 1.03BLFRQYKZFKYQLO-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-hydroxybutan-1-aminium
OpenEye OEToolkits 1.5.04-hydroxybutylazanium

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PDB entries

Showing all 3 items

PDB-1s83:
PORCINE TRYPSIN COMPLEXED WITH 4-AMINO PROPANOL

PDB-2yg4:
Structure-based redesign of cofactor binding in Putrescine Oxidase: wild type bound to Putrescine

PDB-9h5q:
Crystal structure of Thermoanaerobacterales bacterium monoamine oxidase in complex with spermidine and its oxidation products

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