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- ChemComp-HFN: 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: HFN
NameName: 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one

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Chemical information

Composition
Formula: C21H18F3N3O3 / Number of atoms: 48 / Formula weight: 417.381 / Formal charge: 0
Others

4pf3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HFN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PF3
History
Create componentMay 15, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO
CACTVS 3.385Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4

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SMILES CANONICAL

CACTVS 3.385Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4

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InChI

InChI 1.03InChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29)

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InChIKey

InChI 1.03YPCPZZOTKIPGMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.9.26-[1-[2,2-bis(fluoranyl)-3-oxidanyl-propyl]-5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

PDB-4pf3:
Mineralocorticoid receptor ligand-binding domain with compuond 37a

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