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- ChemComp-DYK: N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: DYK
NameName: N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C24H26N6O2 / Number of atoms: 58 / Formula weight: 430.502 / Formal charge: 0
Others

4d2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DYK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D2R
History
Create componentMay 13, 2014
Initial releaseApr 22, 2015
External linksUniChem / ChemSpider / BindingDB / 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 12.01O(c4ccc(Nc3nc(c2c1ccncc1nc2)ccn3)c(OC)c4)C5CCN(C)CC5
CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5

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InChI

InChI 1.03InChI=1S/C24H26N6O2/c1-30-11-7-16(8-12-30)32-17-3-4-21(23(13-17)31-2)29-24-26-10-6-20(28-24)19-14-27-22-15-25-9-5-18(19)22/h3-6,9-10,13-16,27H,7-8,11-12H2,1-2H3,(H,26,28,29)

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InChIKey

InChI 1.03FTZQWKAIKYEWPM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.7.6N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxy-phenyl]-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

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PDB entries

Showing all 2 items

PDB-4d2r:
Human IGF in complex with a Dyrk1B inhibitor

PDB-4d2s:
Human TTK in complex with a Dyrk1B inhibitor

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