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- ChemComp-ER8: ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ER8
NameName: ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide

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Chemical information

Composition
Formula: C23H28ClN5O3 / Number of atoms: 60 / Formula weight: 457.953 / Formal charge: 0
Others

6g9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ER8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G9D
History
Create componentApr 11, 2018
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl

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InChI

InChI 1.03InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)

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InChIKey

InChI 1.03ZREYQWDDINYDOY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6g9d:
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2

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