data_FTS
#

_chem_comp.id                                   FTS
_chem_comp.name                                 "(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H16 F4 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3(R)-FLUOROMETHYL 7-TRIFLUOROPROPYLSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-03-03
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       340.337
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FTS
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2G71
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
FTS  C7    C7    C  0  1  Y  N  N  28.005  43.262  16.746  -1.237  -1.298  -0.569  C7    FTS   1  
FTS  C8    C8    C  0  1  Y  N  N  28.597  43.797  17.889  -2.393  -0.582  -0.299  C8    FTS   2  
FTS  C1    C1    C  0  1  N  N  N  28.853  42.905  19.107  -3.498  -0.592  -1.323  C1    FTS   3  
FTS  N1    N1    N  0  1  N  N  N  29.742  43.570  20.060  -4.760  -0.152  -0.720  N1    FTS   4  
FTS  C2    C2    C  0  1  N  N  R  29.236  44.909  20.402  -4.576   1.138  -0.037  C2    FTS   5  
FTS  C10   C10   C  0  1  N  N  N  29.896  45.434  21.680  -5.939   1.716   0.347  C10   FTS   6  
FTS  F4    F4    F  0  1  N  N  N  29.346  46.600  22.048  -6.707   1.908  -0.807  F4    FTS   7  
FTS  C3    C3    C  0  1  N  N  N  29.534  45.779  19.178  -3.743   0.905   1.224  C3    FTS   8  
FTS  C9    C9    C  0  1  Y  N  N  28.914  45.153  17.928  -2.504   0.117   0.884  C9    FTS   9  
FTS  C4    C4    C  0  1  Y  N  N  28.635  45.952  16.823  -1.458   0.103   1.794  C4    FTS  10  
FTS  C5    C5    C  0  1  Y  N  N  28.044  45.424  15.680  -0.308  -0.610   1.524  C5    FTS  11  
FTS  C6    C6    C  0  1  Y  N  N  27.730  44.067  15.645  -0.197  -1.314   0.339  C6    FTS  12  
FTS  S1    S1    S  0  1  N  N  N  26.986  43.348  14.219   1.268  -2.228  -0.011  S1    FTS  13  
FTS  O1    O1    O  0  1  N  N  N  25.650  42.983  14.613   1.871  -2.515   1.243  O1    FTS  14  
FTS  O2    O2    O  0  1  N  N  N  27.870  42.303  13.768   0.899  -3.234  -0.945  O2    FTS  15  
FTS  N2    N2    N  0  1  N  N  N  26.834  44.424  13.025   2.303  -1.210  -0.807  N2    FTS  16  
FTS  C11   C11   C  0  1  N  N  N  27.974  44.623  12.116   2.846  -0.035  -0.120  C11   FTS  17  
FTS  C12   C12   C  0  1  N  N  N  27.714  44.279  10.663   4.033   0.516  -0.913  C12   FTS  18  
FTS  C13   C13   C  0  1  N  N  N  27.042  45.294   9.787   4.600   1.743  -0.196  C13   FTS  19  
FTS  F1    F1    F  0  1  N  N  N  27.020  44.992   8.479   5.024   1.379   1.087  F1    FTS  20  
FTS  F2    F2    F  0  1  N  N  N  27.645  46.489   9.800   5.686   2.246  -0.921  F2    FTS  21  
FTS  F3    F3    F  0  1  N  N  N  25.774  45.577  10.117   3.609   2.725  -0.099  F3    FTS  22  
FTS  H7    H7    H  0  1  N  N  N  27.757  42.211  16.715  -1.151  -1.851  -1.493  H7    FTS  23  
FTS  H11   H11   H  0  1  N  N  N  27.895  42.685  19.601  -3.237   0.078  -2.142  H11   FTS  24  
FTS  H12   H12   H  0  1  N  N  N  29.319  41.965  18.775  -3.619  -1.603  -1.713  H12   FTS  25  
FTS  HN1   HN1   H  0  1  N  N  N  29.801  43.019  20.893  -5.491  -0.093  -1.414  HN1   FTS  26  
FTS  H2    H2    H  0  1  N  N  N  28.147  44.867  20.554  -4.057   1.832  -0.698  H2    FTS  27  
FTS  H101  H101  H  0  0  N  N  N  29.759  44.699  22.487  -6.453   1.023   1.014  H101  FTS  28  
FTS  H102  H102  H  0  0  N  N  N  30.971  45.582  21.498  -5.799   2.671   0.853  H102  FTS  29  
FTS  H31   H31   H  0  1  N  N  N  29.109  46.782  19.332  -3.455   1.866   1.651  H31   FTS  30  
FTS  H32   H32   H  0  1  N  N  N  30.623  45.858  19.044  -4.336   0.350   1.952  H32   FTS  31  
FTS  H4    H4    H  0  1  N  N  N  28.882  47.003  16.854  -1.544   0.654   2.719  H4    FTS  32  
FTS  H5    H5    H  0  1  N  N  N  27.831  46.057  14.831   0.504  -0.619   2.236  H5    FTS  33  
FTS  HN2   HN2   H  0  1  N  N  N  26.056  44.138  12.466   2.550  -1.391  -1.727  HN2   FTS  34  
FTS  H111  H111  H  0  0  N  N  N  28.268  45.682  12.167   2.073   0.731  -0.045  H111  FTS  35  
FTS  H112  H112  H  0  0  N  N  N  28.804  43.995  12.470   3.176  -0.318   0.879  H112  FTS  36  
FTS  H121  H121  H  0  0  N  N  N  28.688  44.052  10.206   4.806  -0.250  -0.989  H121  FTS  37  
FTS  H122  H122  H  0  0  N  N  N  27.085  43.377  10.652   3.703   0.799  -1.912  H122  FTS  38  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
FTS  C7   C8    DOUB  Y  N   1  
FTS  C7   C6    SING  Y  N   2  
FTS  C7   H7    SING  N  N   3  
FTS  C8   C1    SING  N  N   4  
FTS  C8   C9    SING  Y  N   5  
FTS  C1   N1    SING  N  N   6  
FTS  C1   H11   SING  N  N   7  
FTS  C1   H12   SING  N  N   8  
FTS  N1   C2    SING  N  N   9  
FTS  N1   HN1   SING  N  N  10  
FTS  C2   C10   SING  N  N  11  
FTS  C2   C3    SING  N  N  12  
FTS  C2   H2    SING  N  N  13  
FTS  C10  F4    SING  N  N  14  
FTS  C10  H101  SING  N  N  15  
FTS  C10  H102  SING  N  N  16  
FTS  C3   C9    SING  N  N  17  
FTS  C3   H31   SING  N  N  18  
FTS  C3   H32   SING  N  N  19  
FTS  C9   C4    DOUB  Y  N  20  
FTS  C4   C5    SING  Y  N  21  
FTS  C4   H4    SING  N  N  22  
FTS  C5   C6    DOUB  Y  N  23  
FTS  C5   H5    SING  N  N  24  
FTS  C6   S1    SING  N  N  25  
FTS  S1   O1    DOUB  N  N  26  
FTS  S1   O2    DOUB  N  N  27  
FTS  S1   N2    SING  N  N  28  
FTS  N2   C11   SING  N  N  29  
FTS  N2   HN2   SING  N  N  30  
FTS  C11  C12   SING  N  N  31  
FTS  C11  H111  SING  N  N  32  
FTS  C11  H112  SING  N  N  33  
FTS  C12  C13   SING  N  N  34  
FTS  C12  H121  SING  N  N  35  
FTS  C12  H122  SING  N  N  36  
FTS  C13  F1    SING  N  N  37  
FTS  C13  F2    SING  N  N  38  
FTS  C13  F3    SING  N  N  39  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
FTS  SMILES            ACDLabs               12.01  "c2c1CNC(CF)Cc1ccc2S(=O)(=O)NCCC(F)(F)F"  
FTS  InChI             InChI                 1.03   "InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1"  
FTS  InChIKey          InChI                 1.03   BBUDQLKRZPRPFD-LLVKDONJSA-N  
FTS  SMILES_CANONICAL  CACTVS                3.385  "FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F"  
FTS  SMILES            CACTVS                3.385  "FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F"  
FTS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF"  
FTS  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CNC(C2)CF"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
FTS  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide"  
FTS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(3R)-3-(fluoranylmethyl)-N-[3,3,3-tris(fluoranyl)propyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FTS  "Create component"   2006-03-03  RCSB  
FTS  "Modify descriptor"  2011-06-04  RCSB  
FTS  "Modify name"        2018-04-18  RCSB  
FTS  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FTS
_pdbx_chem_comp_synonyms.name        "3(R)-FLUOROMETHYL 7-TRIFLUOROPROPYLSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
