data_TF2
# 
_chem_comp.id                                    TF2 
_chem_comp.name                                  (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 F3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-08 
_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                        430.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TF2 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TF2 C1   C1   C 0 1 Y N N 56.265 63.832 78.005 -0.949 -0.518 1.287  C1   TF2 1  
TF2 S1   S1   S 0 1 N N N 55.495 65.396 78.330 -1.141 -0.916 2.993  S1   TF2 2  
TF2 C2   C2   C 0 1 Y N N 57.282 63.337 78.864 -1.904 0.248  0.646  C2   TF2 3  
TF2 C3   C3   C 0 1 Y N N 55.843 63.103 76.881 0.152  -0.980 0.590  C3   TF2 4  
TF2 N1   N1   N 0 1 N N N 54.438 65.250 79.755 -0.516 0.343  3.868  N1   TF2 5  
TF2 O1   O1   O 0 1 N N N 56.497 66.369 78.689 -0.277 -2.018 3.232  O1   TF2 6  
TF2 O2   O2   O 0 1 N N N 54.613 65.713 77.210 -2.541 -0.899 3.238  O2   TF2 7  
TF2 C4   C4   C 0 1 Y N N 57.899 62.071 78.593 -1.754 0.565  -0.689 C4   TF2 8  
TF2 C5   C5   C 0 1 Y N N 56.425 61.863 76.598 0.305  -0.670 -0.746 C5   TF2 9  
TF2 C6   C6   C 0 1 Y N N 53.490 66.303 80.043 0.799  0.285  4.333  C6   TF2 10 
TF2 C7   C7   C 0 1 N N N 54.722 64.324 80.908 -1.343 1.518  4.154  C7   TF2 11 
TF2 C8   C8   C 0 1 Y N N 57.456 61.321 77.438 -0.649 0.104  -1.391 C8   TF2 12 
TF2 C9   C9   C 0 1 N N N 59.010 61.587 79.503 -2.793 1.407  -1.386 C9   TF2 13 
TF2 C10  C10  C 0 1 Y N N 53.957 67.641 80.186 1.724  1.239  3.927  C10  TF2 14 
TF2 C11  C11  C 0 1 Y N N 52.088 66.040 80.128 1.185  -0.723 5.206  C11  TF2 15 
TF2 C12  C12  C 0 1 N N N 53.693 63.159 81.087 -2.011 1.351  5.520  C12  TF2 16 
TF2 N2   N2   N 0 1 N N N 58.048 60.113 77.181 -0.497 0.419  -2.746 N2   TF2 17 
TF2 C13  C13  C 0 1 Y N N 53.050 68.704 80.408 3.024  1.179  4.389  C13  TF2 18 
TF2 C14  C14  C 0 1 Y N N 51.183 67.108 80.350 2.488  -0.780 5.661  C14  TF2 19 
TF2 C15  C15  C 0 1 N N N 58.046 59.394 76.028 0.726  0.394  -3.311 C15  TF2 20 
TF2 C16  C16  C 0 1 Y N N 51.667 68.440 80.491 3.406  0.171  5.254  C16  TF2 21 
TF2 C17  C17  C 0 1 N N R 58.573 57.948 76.253 0.874  0.592  -4.797 C17  TF2 22 
TF2 O3   O3   O 0 1 N N N 57.669 59.783 74.908 1.708  0.213  -2.622 O3   TF2 23 
TF2 C18  C18  C 0 1 N N N 57.563 57.070 77.039 0.104  -0.503 -5.536 C18  TF2 24 
TF2 C19  C19  C 0 1 N N N 58.915 57.376 74.863 0.314  1.961  -5.188 C19  TF2 25 
TF2 O4   O4   O 0 1 N N N 59.740 57.968 77.072 2.257  0.523  -5.151 O4   TF2 26 
TF2 F1   F1   F 0 1 N N N 58.084 55.843 77.204 0.241  -0.320 -6.917 F1   TF2 27 
TF2 F2   F2   F 0 1 N N N 57.298 57.618 78.214 0.615  -1.755 -5.179 F2   TF2 28 
TF2 F3   F3   F 0 1 N N N 56.447 56.974 76.359 -1.249 -0.437 -5.190 F3   TF2 29 
TF2 H2   H2   H 0 1 N N N 57.598 63.927 79.741 -2.764 0.607  1.192  H2   TF2 30 
TF2 H3   H3   H 0 1 N N N 55.055 63.507 76.224 0.894  -1.582 1.093  H3   TF2 31 
TF2 H5   H5   H 0 1 N N N 56.087 61.293 75.716 1.166  -1.030 -1.289 H5   TF2 32 
TF2 H7C1 1H7C H 0 0 N N N 54.815 64.905 81.855 -2.108 1.619  3.385  H7C1 TF2 33 
TF2 H7C2 2H7C H 0 0 N N N 55.757 63.916 80.829 -0.716 2.410  4.163  H7C2 TF2 34 
TF2 H9C1 1H9C H 0 0 N N N 59.490 60.603 79.292 -3.560 0.759  -1.810 H9C1 TF2 35 
TF2 H9C2 2H9C H 0 0 N N N 58.639 61.589 80.555 -3.249 2.089  -0.668 H9C2 TF2 36 
TF2 H9C3 3H9C H 0 0 N N N 59.802 62.370 79.551 -2.320 1.981  -2.183 H9C3 TF2 37 
TF2 H10  H10  H 0 1 N N N 55.038 67.851 80.123 1.426  2.027  3.250  H10  TF2 38 
TF2 H11  H11  H 0 1 N N N 51.711 65.009 80.021 0.469  -1.466 5.524  H11  TF2 39 
TF2 H121 1H12 H 0 0 N N N 53.903 62.473 81.941 -2.558 2.259  5.770  H121 TF2 40 
TF2 H122 2H12 H 0 0 N N N 53.600 62.578 80.140 -2.702 0.508  5.486  H122 TF2 41 
TF2 H123 3H12 H 0 0 N N N 52.659 63.567 81.166 -1.249 1.165  6.277  H123 TF2 42 
TF2 HA   HA   H 0 1 N N N 58.559 59.697 77.960 -1.272 0.656  -3.279 HA   TF2 43 
TF2 H13  H13  H 0 1 N N N 53.423 69.736 80.516 3.743  1.920  4.073  H13  TF2 44 
TF2 H14  H14  H 0 1 N N N 50.100 66.907 80.414 2.789  -1.566 6.337  H14  TF2 45 
TF2 H16  H16  H 0 1 N N N 50.958 69.267 80.665 4.423  0.126  5.614  H16  TF2 46 
TF2 H191 1H19 H 0 0 N N N 59.293 56.339 75.024 -0.740 2.013  -4.918 H191 TF2 47 
TF2 H192 2H19 H 0 0 N N N 59.623 58.016 74.286 0.863  2.742  -4.662 H192 TF2 48 
TF2 H193 3H19 H 0 0 N N N 58.063 57.426 74.146 0.421  2.103  -6.264 H193 TF2 49 
TF2 H4   H4   H 0 1 N N N 60.062 57.085 77.209 2.570  -0.352 -4.889 H4   TF2 50 
# 
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 
TF2 C1  S1   SING N N 1  
TF2 C1  C2   DOUB Y N 2  
TF2 C1  C3   SING Y N 3  
TF2 S1  N1   SING N N 4  
TF2 S1  O1   DOUB N N 5  
TF2 S1  O2   DOUB N N 6  
TF2 C2  C4   SING Y N 7  
TF2 C2  H2   SING N N 8  
TF2 C3  C5   DOUB Y N 9  
TF2 C3  H3   SING N N 10 
TF2 N1  C6   SING N N 11 
TF2 N1  C7   SING N N 12 
TF2 C4  C8   DOUB Y N 13 
TF2 C4  C9   SING N N 14 
TF2 C5  C8   SING Y N 15 
TF2 C5  H5   SING N N 16 
TF2 C6  C10  DOUB Y N 17 
TF2 C6  C11  SING Y N 18 
TF2 C7  C12  SING N N 19 
TF2 C7  H7C1 SING N N 20 
TF2 C7  H7C2 SING N N 21 
TF2 C8  N2   SING N N 22 
TF2 C9  H9C1 SING N N 23 
TF2 C9  H9C2 SING N N 24 
TF2 C9  H9C3 SING N N 25 
TF2 C10 C13  SING Y N 26 
TF2 C10 H10  SING N N 27 
TF2 C11 C14  DOUB Y N 28 
TF2 C11 H11  SING N N 29 
TF2 C12 H121 SING N N 30 
TF2 C12 H122 SING N N 31 
TF2 C12 H123 SING N N 32 
TF2 N2  C15  SING N N 33 
TF2 N2  HA   SING N N 34 
TF2 C13 C16  DOUB Y N 35 
TF2 C13 H13  SING N N 36 
TF2 C14 C16  SING Y N 37 
TF2 C14 H14  SING N N 38 
TF2 C15 C17  SING N N 39 
TF2 C15 O3   DOUB N N 40 
TF2 C16 H16  SING N N 41 
TF2 C17 C18  SING N N 42 
TF2 C17 C19  SING N N 43 
TF2 C17 O4   SING N N 44 
TF2 C18 F1   SING N N 45 
TF2 C18 F2   SING N N 46 
TF2 C18 F3   SING N N 47 
TF2 C19 H191 SING N N 48 
TF2 C19 H192 SING N N 49 
TF2 C19 H193 SING N N 50 
TF2 O4  H4   SING N N 51 
# 
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 
TF2 SMILES           ACDLabs              10.04 O=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(c2)C                                                                                                   
TF2 InChI            InChI                1.02b InChI=1/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1/f/h23H 
TF2 InChIKey         InChI                1.02b SHEIQJGQDUYUBE-ACIRGTOIDG                                                                                                                                  
TF2 SMILES_CANONICAL CACTVS               3.341 CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c2                                                                                             
TF2 SMILES           CACTVS               3.341 CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(C)c2                                                                                               
TF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[N@@](c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)[C@](C)(C(F)(F)F)O                                                                                            
TF2 SMILES           "OpenEye OEToolkits" 1.5.0 CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O                                                                                                   
# 
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 
TF2 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide   
TF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-N-[4-(ethyl-phenyl-sulfamoyl)-2-methyl-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propanamide 
# 
