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- ChemComp-TFI: 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: TFI
NameName: 2-[5-methanesulfonylamino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide

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Chemical information

Composition
Formula: C19H22F3N5O5S / Number of atoms: 55 / Formula weight: 489.469 / Formal charge: 0
Others

1eat

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TFI / Model coordinates PDB-ID: 1EAT
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04FC(F)(F)C(=O)C(NC(=O)CN2C(=O)C(=CN=C2c1ccc(N)cc1)NS(=O)(=O)C)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N

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InChI

InChI 1.03InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

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InChIKey

InChI 1.03JWSWTHSJMGVOKE-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide
OpenEye OEToolkits 1.5.02-[2-(4-aminophenyl)-5-(methylsulfonylamino)-6-oxo-pyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-1eat:
NONPEPTIDIC INHIBITORS OF HUMAN LEUKOCYTE ELASTASE. 5. DESIGN, SYNTHESIS, AND X-RAY CRYSTALLOGRAPHY OF A SERIES OF ORALLY ACTIVE 5-AMINO-PYRIMIDIN-6-ONE-CONTAINING TRIFLUOROMETHYLKETONES

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