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- ChemComp-CDB: 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: CDB
NameName: 2-(6-chloro-3-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl)-N-[(2-fluoro-3-methyl-6-pyridinyl)methyl]acetamide

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Chemical information

Composition
Formula: C21H23F3N6O2 / Number of atoms: 55 / Formula weight: 448.442 / Formal charge: 2
Others

1mu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CDB / Model coordinates PDB-ID: 1MU8
History
Create componentOct 2, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(NCc1nccc(c1F)C)CN2C(=C[NH+]=C(C2=O)NCC(F)(F)c3[nH+]cccc3)C
CACTVS 3.341CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)N1CC(=O)NCc3nccc(C)c3F
OpenEye OEToolkits 1.5.0Cc1ccnc(c1F)CNC(=O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)(F)F)C

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SMILES CANONICAL

CACTVS 3.341CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)N1CC(=O)NCc3nccc(C)c3F
OpenEye OEToolkits 1.5.0Cc1ccnc(c1F)CNC(=O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)(F)F)C

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InChI

InChI 1.03InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2

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InChIKey

InChI 1.03WOYBPRBUPLYTPY-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.042-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium
OpenEye OEToolkits 1.5.02-[3-[(2,2-difluoro-2-pyridin-1-ium-2-yl-ethyl)amino]-6-methyl-2-oxo-pyrazin-4-ium-1-yl]-N-[(3-fluoro-4-methyl-pyridin-2-yl)methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1mu8:
thrombin-hirugen_l-378,650

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