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- ChemComp-YQY: [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YQY
NameName: [3-(aminomethyl)-3-oxidanyl-azetidin-1-yl]-[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]methanone

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Chemical information

Composition
Formula: C17H15F3IN3O2 / Number of atoms: 41 / Formula weight: 477.22 / Formal charge: 0
Others

4anb

Type: non-polymer / Three letter code: YQY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ANB
History
Create componentMar 16, 2012
Initial releaseDec 14, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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)N3CC(O)(CN)C3
CACTVS 3.385NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O

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SMILES CANONICAL

CACTVS 3.385NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O

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InChI

InChI 1.03InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2

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InChIKey

InChI 1.03GLTAPZSWBNABCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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