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- ChemComp-3QY: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QY
NameName: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

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Chemical information

Composition
Formula: C20H22N8O / Number of atoms: 51 / Formula weight: 390.442 / Formal charge: 0
Others

4rj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RJ5
History
Create componentOct 10, 2014
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3

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SMILES CANONICAL

CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3

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InChI

InChI 1.03InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)

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InChIKey

InChI 1.03ZYQLGVMUVCWJRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
OpenEye OEToolkits 1.7.6N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

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PDB entries

Showing all 1 items

PDB-4rj5:
EGFR kinase (T790M/L858R) with inhibitor compound 5

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