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- ChemComp-AEG: 4-[(2R)-2-aminopropyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: AEG
NameName: 4-[(2R)-2-aminopropyl]phenol

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Chemical information

Composition
Formula: C9H13NO / Number of atoms: 24 / Formula weight: 151.206 / Formal charge: 0
Others

3buf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AEG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BUF
History
Create componentJan 7, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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 10.04Oc1ccc(cc1)CC(N)C
CACTVS 3.341C[CH](N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0CC(Cc1ccc(cc1)O)N

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SMILES CANONICAL

CACTVS 3.341C[C@@H](N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0C[C@H](Cc1ccc(cc1)O)N

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InChI

InChI 1.03InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1

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InChIKey

InChI 1.03GIKNHHRFLCDOEU-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(2R)-2-aminopropyl]phenol
OpenEye OEToolkits 1.5.04-[(2R)-2-aminopropyl]phenol

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PDB entries

Showing all 1 items

PDB-3buf:
BACE-1 complexed with compound 2

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