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- ChemComp-H6W: ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}... -

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Basic information

EntryDatabase: PDB chemical components / ID: H6W
NameName: ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

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Chemical information

Composition
Formula: C18H21N5O2 / Number of atoms: 46 / Formula weight: 339.392 / Formal charge: 0
Others

6i82

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H6W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I82
History
Create componentNov 19, 2018
Initial releaseMar 11, 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 3.385CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
OpenEye OEToolkits 2.0.6CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
OpenEye OEToolkits 2.0.6CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4

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InChI

InChI 1.03InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)

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InChIKey

InChI 1.03DQYRQFLRDJTHQM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6i82:
Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412

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