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- ChemComp-T14: 3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimida... -

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Basic information

EntryDatabase: PDB chemical components / ID: T14
NameName: 3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene

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Chemical information

Composition
Formula: C23H19F6N3O / Number of atoms: 52 / Formula weight: 467.407 / Formal charge: 0
Others

6o72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O72
History
Create componentMar 8, 2019
Initial releaseSep 18, 2019
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 12.01C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
CACTVS 3.385FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC4)C3)c5ccccc5C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4=NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC4)C3)c5ccccc5C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4=NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)

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InChIKey

InChI 1.03VSMFCZZEKTVDHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
OpenEye OEToolkits 2.0.73-[7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1~{H}-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

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PDB entries

Showing all 4 items

PDB-6o72:
Structure of the TRPM8 cold receptor by single particle electron cryo-microscopy, TC-I 2014-bound state

PDB-9b6e:
Cryo-EM structure of the mouse TRPM8 channel in complex with the antagonist TC-I 2014

PDB-9b6h:
Cryo-EM structure of the mouse TRPM8 channel in complex with the antagonist TC-I 2014 and the cooling agonist C3

PDB-9b6i:
Cryo-EM structure of the avian great tit TRPM8 channel in complex with the antagonist TC-I 2014

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