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- ChemComp-C9U: 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: C9U
NameName: 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C24H26N8 / Number of atoms: 58 / Formula weight: 426.517 / Formal charge: 0
Others

6jux

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C9U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JUX
History
Create componentApr 23, 2019
Initial releaseApr 15, 2020
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 3.385CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
OpenEye OEToolkits 2.0.6CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.385CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
OpenEye OEToolkits 2.0.6CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5

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InChI

InChI 1.03InChI=1S/C24H26N8/c1-2-32-17-21(23(30-32)18-4-3-10-26-16-18)22-9-11-27-24(29-22)28-19-5-7-20(8-6-19)31-14-12-25-13-15-31/h3-11,16-17,25H,2,12-15H2,1H3,(H,27,28,29)

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InChIKey

InChI 1.03FOCILHGCJYYBPA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jux:
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807

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