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- ChemComp-6Q2: 4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Q2
NameName: 4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one

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Chemical information

Composition
Formula: C21H19N3O2 / Number of atoms: 45 / Formula weight: 345.394 / Formal charge: 0
Others

5k32

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Q2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K32
History
Create componentMay 19, 2016
Initial releaseMar 29, 2017
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 12.01c1(cccc(OC)c1)Nc4c2C(=O)NCCc2nc(c3ccccc3)c4
CACTVS 3.385COc1cccc(Nc2cc(nc3CCNC(=O)c23)c4ccccc4)c1
OpenEye OEToolkits 2.0.4COc1cccc(c1)Nc2cc(nc3c2C(=O)NCC3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1cccc(Nc2cc(nc3CCNC(=O)c23)c4ccccc4)c1
OpenEye OEToolkits 2.0.4COc1cccc(c1)Nc2cc(nc3c2C(=O)NCC3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H19N3O2/c1-26-16-9-5-8-15(12-16)23-19-13-18(14-6-3-2-4-7-14)24-17-10-11-22-21(25)20(17)19/h2-9,12-13H,10-11H2,1H3,(H,22,25)(H,23,24)

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InChIKey

InChI 1.03PBJZBHKLXZKPND-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one
OpenEye OEToolkits 2.0.44-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-6~{H}-1,6-naphthyridin-5-one

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PDB entries

Showing all 1 items

PDB-5k32:
PDE4D crystal structure in complex with small molecule inhibitor

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