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- ChemComp-5Y0: N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluora... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Y0
NameName: N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
Synonyms: N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE

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Chemical information

Composition
Formula: C16H14F3IN2O4 / Number of atoms: 40 / Formula weight: 482.193 / Formal charge: 0
Others

4an3

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5Y0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AN3
History
Create componentMar 15, 2012
Other modificationMar 27, 2012
Initial releaseDec 14, 2012
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
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(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
CACTVS 3.385OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1

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InChIKey

InChI 1.03SUDAHWBOROXANE-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits 1.9.2N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide

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PDB entries

Showing all 1 items

PDB-4an3:
Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs.

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