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- ChemComp-2VX: N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VX
NameName: N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide

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Chemical information

Composition
Formula: C19H20F2N4O3S / Number of atoms: 49 / Formula weight: 422.449 / Formal charge: 0
Others

4pp7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PP7
History
Create componentFeb 28, 2014
Initial releaseApr 9, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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=S(=O)(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)C)C)CCC
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(C=N3)C)F

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SMILES CANONICAL

CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(C=N3)C)F

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InChI

InChI 1.03InChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3

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InChIKey

InChI 1.03WWMXFNLVPRQJSD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
OpenEye OEToolkits 1.7.6N-[2,4-bis(fluoranyl)-3-[methyl-(3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]phenyl]propane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-4pp7:
Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of B-RafV600E Kinase

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