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- ChemComp-BBM: 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODO... -

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Basic information

EntryDatabase: PDB chemical components / ID: BBM
NameName: 5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

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Chemical information

Composition
Formula: C16H13BrF3IN2O4 / Number of atoms: 40 / Formula weight: 561.089 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBM
History
Create componentFeb 10, 2004
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 10.04Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F
CACTVS 3.341OC[CH](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOC[C@H](CO)O

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InChI

InChI 1.03InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1

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InChIKey

InChI 1.03XXSSGBYXSKOLAM-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-bromo-N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits 1.5.05-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]benzamide

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PDB entries

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PDB-1s9j:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP

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