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- ChemComp-9TO: N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TO
NameName: N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C19H16N6O / Number of atoms: 42 / Formula weight: 344.37 / Formal charge: 0
Others

6acr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9TO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ACR
History
Create componentJul 30, 2018
Initial releaseMar 20, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4
CACTVS 3.385COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4

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InChI

InChI 1.03InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)

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InChIKey

InChI 1.03ANTWQGSNXAZMBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
OpenEye OEToolkits 2.0.6~{N}-(4-methoxyphenyl)-4-(3-pyridin-3-yl-1~{H}-pyrazol-4-yl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-6acr:
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638

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