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- ChemComp-8JC: N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8JC
NameName: N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C27H28F3N7O3 / Number of atoms: 68 / Formula weight: 555.552 / Formal charge: 0
Others

5xdk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8JC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XDK
History
Create componentJul 14, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / DrugBank / 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

CACTVS 3.385COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4cccc(c4)NC(=O)C=C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4cccc(c4)NC(=O)C=C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

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InChIKey

InChI 1.03HUFOZJXAKZVRNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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PDB entries

Showing all 2 items

PDB-5xdk:
Crystal structure of EGFR 696-1022 T790M in complex with CO-1686

PDB-5xdl:
Crystal structure of EGFR 696-1022 L858R in complex with CO-1686

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