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- ChemComp-JJE: ~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJE
NameName: ~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
Synonyms: BAY 2402234

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Chemical information

Composition
Formula: C21H18ClF5N4O4 / Number of atoms: 53 / Formula weight: 520.837 / Formal charge: 0
Others

6qu7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QU7
History
Create componentFeb 27, 2019
Initial releaseJun 5, 2019
Modify synonymsSep 4, 2019
Modify synonymsJan 26, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)OC(C)C(F)(F)F)CO

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SMILES CANONICAL

CACTVS 3.385CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
OpenEye OEToolkits 2.0.7CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)O[C@@H](C)C(F)(F)F)CO

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InChI

InChI 1.03InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1

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InChIKey

InChI 1.03KNVJMHHAXCPZHF-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-6qu7:
Crystal structure of human DHODH in complex with BAY 2402234

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