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-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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        ? 
_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 -0.763 -0.671 0.728  C7   FTS 1  
FTS C8   C8   C 0 1 Y N N 28.597 43.797 17.889 -2.003 -0.163 0.372  C8   FTS 2  
FTS C1   C1   C 0 1 N N N 28.853 42.905 19.107 -2.610 0.928  1.214  C1   FTS 3  
FTS N1   N1   N 0 1 N N N 29.742 43.570 20.060 -3.629 1.661  0.462  N1   FTS 4  
FTS C2   C2   C 0 1 N N R 29.236 44.909 20.402 -4.610 0.668  0.001  C2   FTS 5  
FTS C10  C10  C 0 1 N N N 29.896 45.434 21.680 -5.875 1.382  -0.480 C10  FTS 6  
FTS F4   F4   F 0 1 N N N 29.346 46.600 22.048 -6.426 2.117  0.575  F4   FTS 7  
FTS C3   C3   C 0 1 N N N 29.534 45.779 19.178 -4.001 -0.130 -1.153 C3   FTS 8  
FTS C9   C9   C 0 1 Y N N 28.914 45.153 17.928 -2.653 -0.663 -0.737 C9   FTS 9  
FTS C4   C4   C 0 1 Y N N 28.635 45.952 16.823 -2.068 -1.669 -1.488 C4   FTS 10 
FTS C5   C5   C 0 1 Y N N 28.044 45.424 15.680 -0.834 -2.175 -1.131 C5   FTS 11 
FTS C6   C6   C 0 1 Y N N 27.730 44.067 15.645 -0.180 -1.674 -0.020 C6   FTS 12 
FTS S1   S1   S 0 1 N N N 26.986 43.348 14.219 1.395  -2.315 0.440  S1   FTS 13 
FTS O1   O1   O 0 1 N N N 25.650 42.983 14.613 1.469  -3.611 -0.139 O1   FTS 14 
FTS O2   O2   O 0 1 N N N 27.870 42.303 13.768 1.542  -2.023 1.823  O2   FTS 15 
FTS N2   N2   N 0 1 N N N 26.834 44.424 13.025 2.544  -1.410 -0.336 N2   FTS 16 
FTS C11  C11  C 0 1 N N N 27.974 44.623 12.116 2.700  0.010  -0.012 C11  FTS 17 
FTS C12  C12  C 0 1 N N N 27.714 44.279 10.663 4.033  0.517  -0.566 C12  FTS 18 
FTS C13  C13  C 0 1 N N N 27.042 45.294 9.787  4.196  2.000  -0.227 C13  FTS 19 
FTS F1   F1   F 0 1 N N N 27.020 44.992 8.479  4.175  2.166  1.162  F1   FTS 20 
FTS F2   F2   F 0 1 N N N 27.645 46.489 9.800  5.415  2.463  -0.734 F2   FTS 21 
FTS F3   F3   F 0 1 N N N 25.774 45.577 10.117 3.146  2.727  -0.799 F3   FTS 22 
FTS H7   H7   H 0 1 N N N 27.757 42.211 16.715 -0.251 -0.281 1.596  H7   FTS 23 
FTS H11  1H1  H 0 1 N N N 29.331 41.974 18.769 -3.068 0.486  2.099  H11  FTS 24 
FTS H12  2H1  H 0 1 N N N 27.894 42.689 19.601 -1.826 1.619  1.524  H12  FTS 25 
FTS HN1  HN1  H 0 1 N N N 29.797 43.020 20.893 -4.104 2.257  1.124  HN1  FTS 26 
FTS H2   H2   H 0 1 N N N 28.158 44.908 20.621 -4.861 -0.006 0.820  H2   FTS 27 
FTS H101 1H10 H 0 0 N N N 30.968 45.590 21.489 -6.599 0.645  -0.827 H101 FTS 28 
FTS H102 2H10 H 0 0 N N N 29.756 44.699 22.486 -5.622 2.056  -1.299 H102 FTS 29 
FTS H31  1H3  H 0 1 N N N 30.623 45.852 19.043 -4.658 -0.962 -1.406 H31  FTS 30 
FTS H32  2H3  H 0 1 N N N 29.108 46.781 19.332 -3.884 0.518  -2.021 H32  FTS 31 
FTS H4   H4   H 0 1 N N N 28.882 47.003 16.854 -2.579 -2.060 -2.355 H4   FTS 32 
FTS H5   H5   H 0 1 N N N 27.831 46.057 14.831 -0.380 -2.960 -1.717 H5   FTS 33 
FTS HN2  HN2  H 0 1 N N N 26.068 44.118 12.460 3.114  -1.820 -1.006 HN2  FTS 34 
FTS H111 1H11 H 0 0 N N N 28.762 43.936 12.458 1.882  0.577  -0.457 H111 FTS 35 
FTS H112 2H11 H 0 0 N N N 28.252 45.686 12.160 2.684  0.140  1.071  H112 FTS 36 
FTS H121 1H12 H 0 0 N N N 27.000 43.443 10.706 4.851  -0.050 -0.121 H121 FTS 37 
FTS H122 2H12 H 0 0 N N N 28.696 44.078 10.210 4.049  0.388  -1.648 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              10.04 FC(F)(F)CCNS(=O)(=O)c1ccc2c(c1)CNC(C2)CF                                                                                   
FTS InChI            InChI                1.02b InChI=1/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                1.02b BBUDQLKRZPRPFD-LLVKDONJBX                                                                                                  
FTS SMILES_CANONICAL CACTVS               3.341 FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F                                                                               
FTS SMILES           CACTVS               3.341 FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F                                                                                
FTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF                                                                               
FTS SMILES           "OpenEye OEToolkits" 1.5.0 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              10.04 (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 
FTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide 
# 
