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- ChemComp-TO5: 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: TO5
NameName: 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one

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Chemical information

Composition
Formula: C15H13ClN4O / Number of atoms: 34 / Formula weight: 300.743 / Formal charge: 0
Others

7bhx

Type: non-polymer / PDB classification: HETAIN / Three letter code: TO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BHX
History
Create componentJan 12, 2021
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3

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InChI

InChI 1.03InChI=1S/C15H13ClN4O/c1-19(2)14-12-6-5-10(16)8-13(12)20(15(21)18-14)11-4-3-7-17-9-11/h3-9H,1-2H3

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InChIKey

InChI 1.03MOENMGQGTQAHPW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bhx:
Crystal structure of MAT2a bound to allosteric inhibitor (compound 31)

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