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- ChemComp-WKC: 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: WKC
NameName: 5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C25H34N8O2 / Number of atoms: 69 / Formula weight: 478.59 / Formal charge: 0
Others

8ejb

Type: non-polymer / PDB classification: HETAIN / Three letter code: WKC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EJB
History
Create componentSep 19, 2022
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCC(C1)N1CCN(C)C1=O
CACTVS 3.385CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
OpenEye OEToolkits 2.0.7CN1CCN(C1=O)C2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN([C@@H]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
OpenEye OEToolkits 2.0.7CN1CCN(C1=O)[C@@H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N

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InChI

InChI 1.06InChI=1S/C25H34N8O2/c1-31-13-14-33(25(31)35)20-3-2-12-32(16-20)21-15-28-22(23(26)34)24(30-21)29-19-6-4-17(5-7-19)18-8-10-27-11-9-18/h4-7,15,18,20,27H,2-3,8-14,16H2,1H3,(H2,26,34)(H,29,30)/t20-/m1/s1

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InChIKey

InChI 1.06JCGXVYWABUYORV-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.75-[(3~{R})-3-(3-methyl-2-oxidanylidene-imidazolidin-1-yl)piperidin-1-yl]-3-[(4-piperidin-4-ylphenyl)amino]pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8ejb:
Bruton's tyrosine kinase in complex with 3-{[4-(1-acetylpiperidin-4-yl)phenyl]amino}-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

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