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- ChemComp-3O6: 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3O6
NameName: 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea

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Chemical information

Composition
Formula: C18H13F5N4O / Number of atoms: 41 / Formula weight: 396.314 / Formal charge: 0
Others

4wi1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3O6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WI1
History
Create componentSep 29, 2014
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / 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 12.01FC(F)(F)c2nn(c(c2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C
CACTVS 3.385Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)

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InChIKey

InChI 1.03BJWCFFZTMUBHLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits 1.9.21-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea

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PDB entries

Showing all 1 items

PDB-4wi1:
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with TCMDC-124506

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