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- ChemComp-0N5: N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0N5
NameName: N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide

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Chemical information

Composition
Formula: C22H18N4O3 / Number of atoms: 47 / Formula weight: 386.403 / Formal charge: 0
Others

4e1k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E1K
History
Create componentMar 14, 2012
Initial releaseMay 29, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / 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(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(O)c3
CACTVS 3.370COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
OpenEye OEToolkits 1.7.6COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
OpenEye OEToolkits 1.7.6COc1cc2c(cc1O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H18N4O3/c1-29-20-11-17-18(12-19(20)27)23-13-24-21(17)25-15-7-9-16(10-8-15)26-22(28)14-5-3-2-4-6-14/h2-13,27H,1H3,(H,26,28)(H,23,24,25)

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InChIKey

InChI 1.03FRAOYGZBTRQIIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.7.6N-[4-[(6-methoxy-7-oxidanyl-quinazolin-4-yl)amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4e1k:
GlmU in complex with a Quinazoline Compound

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