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- ChemComp-JKB: (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: JKB
NameName: (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

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Chemical information

Composition
Formula: C18H17FN4O5 / Number of atoms: 45 / Formula weight: 388.35 / Formal charge: 0
Others

6qxd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QXD
History
Create componentMar 7, 2019
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 3.385[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F

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InChI

InChI 1.03InChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2

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InChIKey

InChI 1.03ZPXJBWPENHAIHH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qxd:
Crystal Structure of tyrosinase from Bacillus megaterium with JKB inhibitor in the active site.

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