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- ChemComp-4BM: N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iod... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BM
NameName: N-{[(2R)-2,3-dihydroxypropyl]oxy}-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

3eqg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQG
History
Create componentOct 13, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
CACTVS 3.341OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(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-/m1/s1

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InChIKey

InChI 1.03SUDAHWBOROXANE-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits 1.5.0N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]benzamide

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PDB entries

Showing all 5 items

PDB-3eqg:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with PD, ADP AND MG2P

PDB-3vvh:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in complex with an inhibitor and MgATP

PDB-7juu:
Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor PD0325901

PDB-7jv0:
Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor PD0325901

PDB-7m0x:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and PD0325901

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