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- ChemComp-6MV: 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6MV
NameName: 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

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Chemical information

Composition
Formula: C30H23FN4O3 / Number of atoms: 61 / Formula weight: 506.527 / Formal charge: 0
Others

5jrs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6MV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JRS
History
Create componentMay 9, 2016
Initial releaseAug 31, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01c6c5c1c(c(ccc1c2cccc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5cc(C(C)(C)O)c6
CACTVS 3.385CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1
OpenEye OEToolkits 2.0.4CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4cccc(c4F)N5C=Nc6ccccc6C5=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5=O)c4F)c23)C(N)=O)c1
OpenEye OEToolkits 2.0.4CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4cccc(c4F)N5C=Nc6ccccc6C5=O)O

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InChI

InChI 1.03InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)

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InChIKey

InChI 1.03WYDRUGJOWSJDHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
OpenEye OEToolkits 2.0.44-[2-fluoranyl-3-(4-oxidanylidenequinazolin-3-yl)phenyl]-7-(2-oxidanylpropan-2-yl)-9~{H}-carbazole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5jrs:
CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE

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