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- ChemComp-5N4: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5N4
NameName: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C19H19N7O / Number of atoms: 46 / Formula weight: 361.4 / Formal charge: 0
Others

5edr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5N4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDR
History
Create componentOct 26, 2015
Initial releaseDec 2, 2015
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

CACTVS 3.385Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2
OpenEye OEToolkits 2.0.4CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C

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SMILES CANONICAL

CACTVS 3.385Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2
OpenEye OEToolkits 2.0.4CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C

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InChI

InChI 1.03InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)

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InChIKey

InChI 1.03HMWMAHXTIWOHMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5edr:
EGFR kinase (T790M/L858R) with inhibitor compound 27: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

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