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

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Basic information

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

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Chemical information

Composition
Formula: C20H19F3N6O2 / Number of atoms: 50 / Formula weight: 432.399 / Formal charge: 0
Others

1mu6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CDA / Model coordinates PDB-ID: 1MU6
History
Create componentOct 1, 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 10.04Fc1cccnc1CNC(=O)CN3C(=CN=C(NCC(F)(F)c2ncccc2)C3=O)C
CACTVS 3.341CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F
OpenEye OEToolkits 1.5.0CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F

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SMILES CANONICAL

CACTVS 3.341CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F
OpenEye OEToolkits 1.5.0CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F

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InChI

InChI 1.03InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)

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InChIKey

InChI 1.03JXHWVKOKYDAROD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}-N-[(3-fluoropyridin-2-yl)methyl]acetamide
OpenEye OEToolkits 1.5.02-[3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-6-methyl-2-oxo-pyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1mu6:
Crystal Structure of Thrombin in Complex with L-378,622

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