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- ChemComp-TNW: 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: TNW
NameName: 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one

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Chemical information

Composition
Formula: C17H16ClN3O / Number of atoms: 38 / Formula weight: 313.781 / Formal charge: 0
Others

7bhw

Type: non-polymer / PDB classification: HETAIN / Three letter code: TNW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BHW
History
Create componentJan 12, 2021
Initial releaseApr 21, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl

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InChI

InChI 1.03InChI=1S/C17H16ClN3O/c1-11-5-4-6-13(9-11)21-15-10-12(18)7-8-14(15)16(20(2)3)19-17(21)22/h4-10H,1-3H3

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InChIKey

InChI 1.03CQCXBTFANPRPTE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bhw:
Crystal structure of MAT2a bound to allosteric inhibitor (compound 29)

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