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- ChemComp-PD4: 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: PD4
NameName: 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one

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Chemical information

Composition
Formula: C24H32N6O4 / Number of atoms: 66 / Formula weight: 468.549 / Formal charge: 0
Others

3hc8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HC8
History
Create componentMay 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify model coordinates codeAug 25, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01O=C3N(c4nc(c1ccc(OC)nc1)ccc4N=C3NCCN2CCOCC2)CCOCCC
CACTVS 3.370CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(OC)nc3)NCCN4CCOCC4
OpenEye OEToolkits 1.7.2CCCOCCN1c2c(ccc(n2)c3ccc(nc3)OC)N=C(C1=O)NCCN4CCOCC4

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SMILES CANONICAL

CACTVS 3.370CCCOCCN1C(=O)C(=Nc2ccc(nc12)c3ccc(OC)nc3)NCCN4CCOCC4
OpenEye OEToolkits 1.7.2CCCOCCN1c2c(ccc(n2)c3ccc(nc3)OC)N=C(C1=O)NCCN4CCOCC4

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InChI

InChI 1.03InChI=1S/C24H32N6O4/c1-3-13-33-16-12-30-23-20(6-5-19(28-23)18-4-7-21(32-2)26-17-18)27-22(24(30)31)25-8-9-29-10-14-34-15-11-29/h4-7,17H,3,8-16H2,1-2H3,(H,25,27)

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InChIKey

InChI 1.03KSAKYDGQTISGJC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(6-methoxypyridin-3-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
OpenEye OEToolkits 1.7.26-(6-methoxypyridin-3-yl)-2-(2-morpholin-4-ylethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3-one

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PDB entries

Showing all 1 items

PDB-3hc8:
Investigation of Aminopyridiopyrazinones as PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.

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