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- ChemComp-JSZ: ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: JSZ
NameName: ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate

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Chemical information

Composition
Formula: C18H25NO5 / Number of atoms: 49 / Formula weight: 335.395 / Formal charge: 0
Others

3ny9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JSZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NY9
History
Create componentJul 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1c2C
CACTVS 3.370CCOC(=O)c1oc2cccc(OC[CH](O)CNC(C)C)c2c1C
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C)O)C

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C

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InChI

InChI 1.03InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1

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InChIKey

InChI 1.03QVJVMNUTCGTBCH-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}-3-methyl-1-benzofuran-2-carboxylate
OpenEye OEToolkits 1.7.0ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate

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PDB entries

Showing all 1 items

PDB-3ny9:
Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist

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