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- ChemComp-XHV: 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]... -

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Basic information

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

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Chemical information

Composition
Formula: C24H24FN5O / Number of atoms: 55 / Formula weight: 417.479 / Formal charge: 0
Others

7l24

Type: non-polymer / PDB classification: HETAIN / Three letter code: XHV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L24
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)c2ccc(cc2)n3c5c(cn3)cnc(c4c(cccc4F)OC)c5
CACTVS 3.385COc1cccc(F)c1c2cc3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(cccc5F)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(F)c1c2cc3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(cccc5F)OC

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InChI

InChI 1.03InChI=1S/C24H24FN5O/c1-28-10-12-29(13-11-28)18-6-8-19(9-7-18)30-22-14-21(26-15-17(22)16-27-30)24-20(25)4-3-5-23(24)31-2/h3-9,14-16H,10-13H2,1-2H3

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InChIKey

InChI 1.03AKYAXKVIYVHHNH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7l24:
HPK1 IN COMPLEX WITH COMPOUND 11

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