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- ChemComp-TFG: 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TFG
NameName: 2,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-A]pyrazin-7(8H)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol

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Chemical information

Composition
Formula: C19H16F3N3O3S / Number of atoms: 45 / Formula weight: 423.409 / Formal charge: 0
Others

2vqj

Type: non-polymer / Three letter code: TFG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VQJ
History
Create componentMar 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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

ACDLabs 10.04O=C(c1sc(cc1)C(O)(O)C(F)(F)F)N4Cc3ncc(c2ccccc2)n3CC4
CACTVS 3.341OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O

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SMILES CANONICAL

CACTVS 3.341OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O

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InChI

InChI 1.03InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

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InChIKey

InChI 1.03OFBFUNBBOQCNFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol
OpenEye OEToolkits 1.5.0(3-phenyl-6,8-dihydro-5H-imidazo[2,1-c]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)thiophen-2-yl]methanone

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PDB entries

Showing all 3 items

PDB-2vqj:
Structure of HDAC4 catalytic domain bound to a trifluoromethylketone inhbitor

PDB-2vqo:
Structure of HDAC4 catalytic domain with a gain-of-function muation bound to a trifluoromethylketone inhbitor

PDB-2vqq:
Structure of HDAC4 catalytic domain (a double cysteine-to-alanine mutant) bound to a trifluoromethylketone inhbitor

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