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- ChemComp-I45: 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H... -

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Basic information

EntryDatabase: PDB chemical components / ID: I45
NameName: 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide

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Chemical information

Composition
Formula: C22H19BrF2N2O3 / Number of atoms: 49 / Formula weight: 477.299 / Formal charge: 0
Others

3hll

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HLL
History
Create componentMay 28, 2009
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 10.04Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC)c2)C)C(=O)C=3Br)C
CACTVS 3.341CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC

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SMILES CANONICAL

CACTVS 3.341CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC

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InChI

InChI 1.03InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)

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InChIKey

InChI 1.03KCAJXIDMCNPGHZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
OpenEye OEToolkits 1.5.03-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-pyridin-1-yl]-N,4-dimethyl-benzamide

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PDB entries

Showing all 1 items

PDB-3hll:
Crystal Structure of Human p38alpha complexed with PH-797804

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