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- ChemComp-KC8: 2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KC8
NameName: 2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one

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Chemical information

Composition
Formula: C18H16N4O2 / Number of atoms: 40 / Formula weight: 320.345 / Formal charge: 0
Others

5ows

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OWS
History
Create componentMay 11, 2019
Initial releaseMay 22, 2019
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

CACTVS 3.385C[C]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
OpenEye OEToolkits 2.0.7CC1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
OpenEye OEToolkits 2.0.7C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C18H16N4O2/c1-18(10-19-17(24)22-18)12-8-6-11(7-9-12)15-20-14-5-3-2-4-13(14)16(23)21-15/h2-9H,10H2,1H3,(H2,19,22,24)(H,20,21,23)/t18-/m1/s1

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InChIKey

InChI 1.03CVVFEJJXIBBZNQ-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-5ows:
Crystal structure of TNKS2 in complex with 2-[4-(4-methyl-2-oxoimidazolidin-4-yl)phenyl]-3,4-dihydroquinazolin-4-one

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