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- ChemComp-4PX: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4PX
NameName: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione

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Chemical information

Composition
Formula: C19H18N4O3 / Number of atoms: 44 / Formula weight: 350.371 / Formal charge: 0
Others

4zo5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4PX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZO5
History
Create componentMay 6, 2015
Initial releaseAug 12, 2015
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 12.01n3c2N(c1ccccc1)C(=O)C=4N(C(CO)(C)C)C(=O)NC=4c2ccc3
CACTVS 3.385CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24
OpenEye OEToolkits 1.9.2CC(C)(CO)N1C2=C(c3cccnc3N(C2=O)c4ccccc4)NC1=O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24
OpenEye OEToolkits 1.9.2CC(C)(CO)N1C2=C(c3cccnc3N(C2=O)c4ccccc4)NC1=O

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InChI

InChI 1.03InChI=1S/C19H18N4O3/c1-19(2,11-24)23-15-14(21-18(23)26)13-9-6-10-20-16(13)22(17(15)25)12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,21,26)

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InChIKey

InChI 1.03ZQRNBXXBVMUYDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
OpenEye OEToolkits 1.9.23-(2-methyl-1-oxidanyl-propan-2-yl)-5-phenyl-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione

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PDB entries

Showing all 4 items

PDB-4zo5:
PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)isoindoline-1,3-dione

PDB-5c2e:
PDE10 complexed with6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-amine

PDB-5c2h:
PDE10 complexed with 6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[3-(2-quinolyl)propoxy]pyrimidin-4-amine

PDB-5dh4:
PDE10 complexed with 5-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

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