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- ChemComp-PKE: ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: PKE
NameName: ~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

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Chemical information

Composition
Formula: C20H21N7O3S / Number of atoms: 52 / Formula weight: 439.491 / Formal charge: 0
Others

6yt6

Type: non-polymer / PDB classification: HETAIN / Three letter code: PKE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YT6
History
Create componentApr 24, 2020
Initial releaseFeb 10, 2021
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(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC(=O)N4)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2ccnc(n2)Nc3ccc4c(c3)CC(=O)N4)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26)

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InChIKey

InChI 1.03BTIZXJFJJCRTBP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yt6:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide

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