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- ChemComp-44B: 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}P... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44B
NameName: 1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

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Chemical information

Composition
Formula: C11H8F9NO / Number of atoms: 30 / Formula weight: 341.173 / Formal charge: 0
Others

1pq9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44B / Model coordinates PDB-ID: 1PQ9
History
Create componentJul 18, 2003
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(O)(c1ccc(NCC(F)(F)F)cc1)C(F)(F)F
CACTVS 3.341OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.341OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2

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InChIKey

InChI 1.03VHDRSZOHKKZOQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
OpenEye OEToolkits 1.5.01,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-1pq9:
HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 COMPLEX

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