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- ChemComp-CDD: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CDD
NameName: 2-(6-chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluorophenyl)methyl]acetamide

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Chemical information

Composition
Formula: C20H17ClF3N5O3 / Number of atoms: 49 / Formula weight: 467.829 / Formal charge: 0
Others

1mue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CDD / Model coordinates PDB-ID: 1MUE
History
Create componentOct 2, 2002
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 10.04Fc1ccccc1CNC(=O)CN3C(Cl)=CN=C(NCC(F)(F)c2[n+]([O-])cccc2)C3=O
CACTVS 3.341[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F

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SMILES CANONICAL

CACTVS 3.341[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F

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InChI

InChI 1.03InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

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InChIKey

InChI 1.03ZIGSBBKEPNQXRG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide
OpenEye OEToolkits 1.5.02-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-N-[(2-fluorophenyl)methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1mue:
Thrombin-Hirugen-L405,426

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