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- ChemComp-EUI: [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUI
NameName: [3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
Commentmedication, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C21H21F3IN3O2 / Number of atoms: 51 / Formula weight: 531.31 / Formal charge: 0
Others

4an2

Type: non-polymer / PDB classification: HETAIN / Three letter code: EUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AN2
History
Create componentMar 14, 2012
Initial releaseDec 14, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 12, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / 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 12.01O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
CACTVS 3.385OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O

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SMILES CANONICAL

CACTVS 3.385OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O

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InChI

InChI 1.03InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

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InChIKey

InChI 1.03BSMCAPRUBJMWDF-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone
OpenEye OEToolkits 1.9.2[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

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PDB entries

Showing all 5 items

PDB-4an2:
Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs.

PDB-4lmn:
Crystal Structure of MEK1 kinase bound to GDC0973

PDB-7juy:
Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Cobimetinib

PDB-7m0v:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Cobimetinib

PDB-8ygq:
Crystal structure of Human TEAD2 in complex with Cobimetinib

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