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- ChemComp-2EA: (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2EA
NameName: (1S)-2-(1H-indol-3-yl)-1-{[(5-isoquinolin-6-ylpyridin-3-yl)oxy]methyl}ethylamine

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Chemical information

Composition
Formula: C25H22N4O / Number of atoms: 52 / Formula weight: 394.468 / Formal charge: 0
Others

2f7e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2EA / Model coordinates PDB-ID: 2F7E
History
Create componentDec 22, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04n2ccc1cc(ccc1c2)c5cc(OCC(N)CC3c4ccccc4N=C3)cnc5
CACTVS 3.341N[CH](COc1cncc(c1)c2ccc3cnccc3c2)C[CH]4C=Nc5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(C=N2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)N

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SMILES CANONICAL

CACTVS 3.341N[C@H](COc1cncc(c1)c2ccc3cnccc3c2)C[C@H]4C=Nc5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(C=N2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N

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InChI

InChI 1.03InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21?,22-/m0/s1

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InChIKey

InChI 1.03BUCZDJYEOAQTHL-KEKNWZKVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-[(3R)-3H-indol-3-yl]-3-[(5-isoquinolin-6-ylpyridin-3-yl)oxy]propan-2-amine
OpenEye OEToolkits 1.5.0(2S)-1-(3H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine

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PDB entries

Showing all 1 items

PDB-2f7e:
PKA complexed with (S)-2-(1H-Indol-3-yl)-1-(5-isoquinolin-6-yl-pyridin-3-yloxymethyl-etylamine

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