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- ChemComp-NKI: (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NKI
NameName: (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one

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Chemical information

Composition
Formula: C14H11ClN2O / Number of atoms: 29 / Formula weight: 258.703 / Formal charge: 0
Others

5akw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NKI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AKW
History
Create componentMar 5, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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 3.385Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(N2)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1

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InChIKey

InChI 1.03FPWIEUZTQYJRJZ-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5akw:
Crystal structure of TNKS2 in complex with 2-(4-chlorophenyl)-1,2,3,4- tetrahydroquinazolin-4-one

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