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- ChemComp-K1H: methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K1H
NameName: methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

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Chemical information

Composition
Formula: C21H26N6O2 / Number of atoms: 55 / Formula weight: 394.47 / Formal charge: 0
Others

6rfi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RFI
History
Create componentApr 15, 2019
Initial releaseOct 30, 2019
External linksUniChem / ChemSpider / BindingDB / 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 3.385COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N

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InChI

InChI 1.03InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-

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InChIKey

InChI 1.03YCFRZMCRPHNZOC-QAQDUYKDSA-N

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PDB entries

Showing all 1 items

PDB-6rfi:
IRAK4 IN COMPLEX WITH inhibitor

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