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- ChemComp-1S9: [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1S9
NameName: [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid

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Chemical information

Composition
Formula: C24H20N4O5 / Number of atoms: 53 / Formula weight: 444.439 / Formal charge: 0
Others

4knx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1S9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KNX
History
Create componentMay 17, 2013
Initial releaseOct 15, 2014
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 12.01O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(OCC(=O)O)c3
CACTVS 3.370COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(O)=O
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OCC(=O)O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(O)=O
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OCC(=O)O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H20N4O5/c1-32-20-11-18-19(12-21(20)33-13-22(29)30)25-14-26-23(18)27-16-7-9-17(10-8-16)28-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30)(H,25,26,27)

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InChIKey

InChI 1.03VAJKCEBFUQHYLC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
OpenEye OEToolkits 1.7.62-[4-[(4-benzamidophenyl)amino]-6-methoxy-quinazolin-7-yl]oxyethanoic acid

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PDB entries

Showing all 1 items

PDB-4knx:
Hin GlmU Bound to WG176

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