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- ChemComp-O74: 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien... -

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Basic information

EntryDatabase: PDB chemical components / ID: O74
NameName: 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

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Chemical information

Composition
Formula: C20H14ClN3O / Number of atoms: 39 / Formula weight: 347.798 / Formal charge: 0
Others

4bnx

Type: non-polymer / PDB classification: HETAIN / Three letter code: O74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BNX
History
Create componentMay 17, 2013
Modify value orderMay 30, 2013
Modify nameMay 30, 2013
Initial releaseSep 18, 2013
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

ACDLabs 12.01Clc1ccccc1NC4=N\C(=C2\C=CC=CC2=O)Nc3ccccc34
CACTVS 3.370Clc1ccccc1NC2=NC(Nc3ccccc23)=C4C=CC=CC4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=NC(=C3C=CC=CC3=O)N2)Nc4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-

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InChIKey

InChI 1.03XRYKEDVLEAYCKO-ZHZULCJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one
OpenEye OEToolkits 1.7.6(6E)-6-[4-[(2-chlorophenyl)amino]-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

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PDB entries

Showing all 1 items

PDB-4bnx:
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 6-(4-(2-chloroanilino)- 1H-quinazolin-2-ylidene)cyclohexa-2, 4-dien-1-one at 2.3A resolution

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