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- ChemComp-4UL: 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UL
NameName: 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide

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Chemical information

Composition
Formula: C23H22F5N5O2 / Number of atoms: 57 / Formula weight: 495.445 / Formal charge: 0
Others

5bqi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4UL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BQI
History
Create componentMay 29, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C
CACTVS 3.385CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=O)C(C)C)c3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc2[nH]c(C)c(n2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(nc([nH]1)NC(=O)c2cc(cnc2C(F)F)CNC(=O)C(C)C)c3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)

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InChIKey

InChI 1.03BZYSILFNUIGABU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
OpenEye OEToolkits 1.9.22-[bis(fluoranyl)methyl]-5-[(2-methylpropanoylamino)methyl]-N-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5bqi:
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain

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