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- ChemComp-QNZ: (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QNZ
NameName: (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid

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Chemical information

Composition
Formula: C24H15N3O3 / Number of atoms: 45 / Formula weight: 393.394 / Formal charge: 0
Others

4cjn

Type: non-polymer / PDB classification: HETAIN / Three letter code: QNZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CJN
History
Create componentDec 21, 2013
Modify descriptorSep 5, 2014
Initial releaseFeb 11, 2015
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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

ACDLabs 12.01O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=C\c4ccc(C#N)cc4
CACTVS 3.385OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4ccc(cc4)C#N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)N(C(=N2)/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+

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InChIKey

InChI 1.03XWICYONKRAKFAQ-OUKQBFOZSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3(4H)-yl}benzoic acid
OpenEye OEToolkits 1.9.23-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4cjn:
Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand

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