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- ChemComp-8ME: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ME
NameName: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide

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Chemical information

Composition
Formula: C18H18N4O2 / Number of atoms: 42 / Formula weight: 322.361 / Formal charge: 0
Others

4gv0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8ME / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GV0
History
Create componentSep 19, 2012
Initial releaseJun 19, 2013
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 12.01O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
OpenEye OEToolkits 1.7.6CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2

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InChI

InChI 1.03InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1

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InChIKey

InChI 1.03HWTVYWVFOWWESR-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide
OpenEye OEToolkits 1.7.63-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-pyridin-2-ylethyl]propanamide

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PDB entries

Showing all 1 items

PDB-4gv0:
Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355

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