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- ChemComp-6EA: (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EA
NameName: (1S)-1-(1H-indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine

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Chemical information

Composition
Formula: C24H21N5O / Number of atoms: 51 / Formula weight: 395.456 / Formal charge: 0
Others

2f7z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EA / Model coordinates PDB-ID: 2F7Z
History
Create componentDec 23, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04n1ccc(cc1)c2nc5c(cc2)c(OCC(N)Cc4c3ccccc3nc4)cnc5
CACTVS 3.341N[CH](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(COc3cncc4c3ccc(n4)c5ccncc5)N

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SMILES CANONICAL

CACTVS 3.341N[C@H](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cncc4c3ccc(n4)c5ccncc5)N

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InChI

InChI 1.03InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1

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InChIKey

InChI 1.03DQIXTEDFNFZMCM-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-(1H-indol-3-yl)-3-[(2-pyridin-4-yl-1,7-naphthyridin-5-yl)oxy]propan-2-amine
OpenEye OEToolkits 1.5.0(2S)-1-(1H-indol-3-yl)-3-[(2-pyridin-4-yl-1,7-naphthyridin-5-yl)oxy]propan-2-amine

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PDB entries

Showing all 1 items

PDB-2f7z:
Protein Kinase A bound to (R)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine

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