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- ChemComp-831: N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 831
NameName: N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C29H24F3N5O / Number of atoms: 62 / Formula weight: 515.529 / Formal charge: 0
Others

3ii5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 831 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3II5
History
Create componentAug 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5
CACTVS 3.352CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
OpenEye OEToolkits 1.7.0CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
OpenEye OEToolkits 1.7.0CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)

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InChIKey

InChI 1.03AIWJVLQNYNCDSL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.6.1N-[3-[3-[4-(dimethylaminomethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3ii5:
The Complex of wild-type B-RAF with Pyrazolo pyrimidine inhibitor

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