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- ChemComp-E5J: 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxypheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5J
NameName: 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C26H34ClN6O2P / Number of atoms: 70 / Formula weight: 529.014 / Formal charge: 0
Others

6brc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E5J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BRC
History
Create componentDec 4, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01C1N(CCC(N(C)C)C1)c2ccc(c(c2)OC)Nc4nc(Nc3c(P(C)(=O)C)cccc3)c(Cl)cn4
CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C
OpenEye OEToolkits 2.0.6CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C
OpenEye OEToolkits 2.0.6CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl

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InChI

InChI 1.03InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)

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InChIKey

InChI 1.03OVDSPTSBIQCAIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.65-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-6brc:
Crystal Structure of the Human CAMKK2B in complex with AP26113-analog (ALK-IN-1)

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