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- ChemComp-7H1: 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 7H1
NameName: 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide

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Chemical information

Composition
Formula: C14H8F12N2O3 / Number of atoms: 39 / Formula weight: 480.206 / Formal charge: 0
Others

5g11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7H1 / Model coordinates PDB-ID: 5G11
History
Create componentMar 24, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / 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

CACTVS 3.385ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
OpenEye OEToolkits 2.0.5c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
OpenEye OEToolkits 2.0.5c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

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InChI

InChI 1.03InChI=1S/C14H8F12N2O3/c15-9(16,7(29)27-6-4-2-1-3-5-6)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(30)28-31/h1-5,31H,(H,27,29)(H,28,30)

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InChIKey

InChI 1.03PVEUUUJZCFCCIZ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5g11:
Pseudomonas aeruginosa HDAH bound to PFSAHA.

PDB-5g1a:
Bordetella Alcaligenes HDAH bound to PFSAHA

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