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- ChemComp-LKQ: ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKQ
NameName: ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C25H24N8O2 / Number of atoms: 59 / Formula weight: 468.51 / Formal charge: 0
Others

6smb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SMB
History
Create componentAug 21, 2019
Initial releaseApr 29, 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 3.385COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C

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SMILES CANONICAL

CACTVS 3.385COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C

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InChI

InChI 1.03InChI=1S/C25H24N8O2/c1-14-11-28-25(30-20-13-33(3)32-24(20)35-4)31-21(14)18-12-27-22-17(18)7-5-9-19(22)29-23(34)16-8-6-10-26-15(16)2/h5-13,27H,1-4H3,(H,29,34)(H,28,30,31)

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InChIKey

InChI 1.03VVOKUJIAOSWPTI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6smb:
Human jak1 kinase domain in complex with inhibitor

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