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- ChemComp-AEF: 4-(2-aminoethyl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: AEF
NameName: 4-(2-aminoethyl)phenol

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Chemical information

Composition
Formula: C8H11NO / Number of atoms: 21 / Formula weight: 137.179 / Formal charge: 0
Others

3bra

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AEF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BRA
History
Create componentDec 26, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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)CCN
CACTVS 3.341NCCc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCN)O

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SMILES CANONICAL

CACTVS 3.341NCCc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCN)O

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InChI

InChI 1.03InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

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InChIKey

InChI 1.03DZGWFCGJZKJUFP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2-aminoethyl)phenol
OpenEye OEToolkits 1.5.04-(2-aminoethyl)phenol

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PDB entries

Showing all 5 items

PDB-3bra:
BACE-1 complexed with compound 1

PDB-4n7c:
Structural re-examination of native Bla g 4

PDB-5ff9:
Noroxomaritidine/Norcraugsodine Reductase in Complex with NADP+ and tyramine

PDB-8eek:
C. ammoniagenes monoamine oxidase (MAO) bound to tyramine

PDB-9hsc:
Crystal structure of C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with tyramine

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