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- ChemComp-CFQ: 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine -

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Basic information

EntryDatabase: PDB chemical components / ID: CFQ
NameName: 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine

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Chemical information

Composition
Formula: C13H19AsF3NO3 / Number of atoms: 40 / Formula weight: 369.212 / Formal charge: 2
Others

2v96

Type: non-polymer / PDB classification: HETAIN / Three letter code: CFQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2V96
History
Create componentAug 22, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04FC(F)(F)C(OCC[As+](C)(C)C)c1ccccc1[N+](=O)O
CACTVS 3.341C[As+](C)(C)CCO[CH](c1ccccc1[N+](O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0C[As+](C)(C)CCOC(c1ccccc1[N+](=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1

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InChIKey

InChI 1.03LUSVMAVUPPIHKA-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium
OpenEye OEToolkits 1.5.0hydroxy-oxo-[2-[(1S)-2,2,2-trifluoro-1-(2-trimethylarsoniumylethoxy)ethyl]phenyl]azanium

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PDB entries

Showing all 3 items

PDB-2v96:
Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine at 100K

PDB-2v97:
Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature

PDB-2v98:
Structure of the complex of TcAChE with 1-(2-nitrophenyl)-2,2,2- trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature, during the first 5 seconds of which laser irradiation at 266nm took place

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