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- ChemComp-5FW: ISOPRENALINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FW
NameName: isoprenaline
Commentmedication*YM

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Chemical information

Composition
Formula: C11H17NO3 / Number of atoms: 32 / Formula weight: 211.258 / Formal charge: 0
Others

2y03

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5FW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y03
History
Create componentNov 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / KEGG_Ligand / 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

CACTVS 3.352CC(C)NC[CH](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.6.1CC(C)NCC(c1ccc(c(c1)O)O)O

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SMILES CANONICAL

CACTVS 3.352CC(C)NC[C@H](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.6.1CC(C)NC[C@@H](c1ccc(c(c1)O)O)O

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InChI

InChI 1.03InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1

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InChIKey

InChI 1.03JWZZKOKVBUJMES-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

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