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- ChemComp-XHS: 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: XHS
NameName: 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine

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Chemical information

Composition
Formula: C23H23FN6O / Number of atoms: 54 / Formula weight: 418.467 / Formal charge: 0
Others

7l25

Type: non-polymer / PDB classification: HETAIN / Three letter code: XHS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L25
History
Create componentDec 17, 2020
Initial releaseMar 17, 2021
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 12.01CN1CCN(CC1)c2cccc(n2)n3c5c(cn3)cnc(c4c(cccc4OC)F)c5
CACTVS 3.385COc1cccc(F)c1c2cc3n(ncc3cn2)c4cccc(n4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2cccc(n2)n3c4cc(ncc4cn3)c5c(cccc5F)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(F)c1c2cc3n(ncc3cn2)c4cccc(n4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2cccc(n2)n3c4cc(ncc4cn3)c5c(cccc5F)OC

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InChI

InChI 1.03InChI=1S/C23H23FN6O/c1-28-9-11-29(12-10-28)21-7-4-8-22(27-21)30-19-13-18(25-14-16(19)15-26-30)23-17(24)5-3-6-20(23)31-2/h3-8,13-15H,9-12H2,1-2H3

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InChIKey

InChI 1.03KAOYHQWWTGUIBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
OpenEye OEToolkits 2.0.76-(2-fluoranyl-6-methoxy-phenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]pyrazolo[4,3-c]pyridine

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PDB entries

Showing all 1 items

PDB-7l25:
HPK1 IN COMPLEX WITH COMPOUND 18

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