data_444
# 
_chem_comp.id                                    444 
_chem_comp.name                                  N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 F9 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-18 
_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                        481.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     444 
_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        1PQC 
_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 
444 O13  O13  O 0 1 N N N -12.903 32.520 41.908 0.663  -1.395 -4.169 O13  444 1  
444 S12  S12  S 0 1 N N N -11.714 32.268 41.174 -0.156 -1.081 -3.052 S12  444 2  
444 O14  O14  O 0 1 N N N -11.233 30.945 41.500 -0.720 -2.027 -2.154 O14  444 3  
444 C01  C01  C 0 1 Y N N -12.307 32.240 39.501 -1.516 -0.166 -3.699 C01  444 4  
444 C02  C02  C 0 1 Y N N -11.762 31.312 38.546 -2.707 -0.111 -3.000 C02  444 5  
444 C03  C03  C 0 1 Y N N -12.224 31.300 37.209 -3.773 0.610  -3.506 C03  444 6  
444 C04  C04  C 0 1 Y N N -13.224 32.213 36.827 -3.649 1.269  -4.715 C04  444 7  
444 C05  C05  C 0 1 Y N N -13.749 33.139 37.783 -2.460 1.209  -5.416 C05  444 8  
444 C06  C06  C 0 1 Y N N -13.296 33.164 39.129 -1.393 0.491  -4.909 C06  444 9  
444 N15  N15  N 0 1 N N S -10.433 33.536 41.205 0.735  -0.047 -2.116 N15  444 10 
444 C16  C16  C 0 1 N N N -9.292  33.272 40.226 1.832  0.719  -2.711 C16  444 11 
444 C19  C19  C 0 1 N N N -7.983  33.620 40.842 3.144  0.361  -2.010 C19  444 12 
444 F22  F22  F 0 1 N N N -7.029  33.116 40.045 4.191  1.092  -2.579 F22  444 13 
444 F21  F21  F 0 1 N N N -7.818  33.167 42.091 3.044  0.669  -0.649 F21  444 14 
444 F20  F20  F 0 1 N N N -7.832  34.923 40.956 3.395  -1.006 -2.161 F20  444 15 
444 C23  C23  C 0 1 Y N N -10.835 34.982 41.185 0.441  0.094  -0.757 C23  444 16 
444 C24  C24  C 0 1 Y N N -10.965 35.672 42.397 0.499  -1.007 0.085  C24  444 17 
444 C25  C25  C 0 1 Y N N -11.379 37.020 42.458 0.213  -0.863 1.429  C25  444 18 
444 C28  C28  C 0 1 Y N N -11.160 35.725 40.000 0.089  1.337  -0.247 C28  444 19 
444 C27  C27  C 0 1 Y N N -11.581 37.074 40.053 -0.201 1.473  1.095  C27  444 20 
444 C26  C26  C 0 1 Y N N -11.693 37.779 41.289 -0.141 0.374  1.932  C26  444 21 
444 C33  C33  C 0 1 N N N -12.190 39.247 41.480 -0.459 0.527  3.397  C33  444 22 
444 C34  C34  C 0 1 N N N -11.551 40.241 40.502 0.753  0.102  4.229  C34  444 23 
444 F36  F36  F 0 1 N N N -11.967 41.510 40.769 0.504  0.361  5.581  F36  444 24 
444 F37  F37  F 0 1 N N N -10.218 40.150 40.593 0.984  -1.265 4.051  F37  444 25 
444 F35  F35  F 0 1 N N N -11.819 39.974 39.215 1.878  0.823  3.815  F35  444 26 
444 O42  O42  O 0 1 N N N -11.993 39.783 42.823 -0.773 1.892  3.677  O42  444 27 
444 C38  C38  C 0 1 N N N -13.728 39.235 41.163 -1.656 -0.355 3.754  C38  444 28 
444 F39  F39  F 0 1 N N N -14.006 38.764 39.913 -1.348 -1.692 3.481  F39  444 29 
444 F40  F40  F 0 1 N N N -14.373 38.394 42.018 -1.951 -0.213 5.115  F40  444 30 
444 F41  F41  F 0 1 N N N -14.397 40.411 41.232 -2.765 0.032  2.994  F41  444 31 
444 H02  H02  H 0 1 N N N -10.976 30.597 38.844 -2.804 -0.626 -2.056 H02  444 32 
444 H03  H03  H 0 1 N N N -11.810 30.589 36.475 -4.702 0.656  -2.958 H03  444 33 
444 H04  H04  H 0 1 N N N -13.593 32.203 35.788 -4.483 1.830  -5.111 H04  444 34 
444 H05  H05  H 0 1 N N N -14.527 33.856 37.473 -2.363 1.724  -6.361 H05  444 35 
444 H06  H06  H 0 1 N N N -13.700 33.880 39.864 -0.464 0.445  -5.457 H06  444 36 
444 H161 1H16 H 0 0 N N N -9.447  33.801 39.257 1.636  1.784  -2.594 H161 444 37 
444 H162 2H16 H 0 0 N N N -9.306  32.223 39.847 1.909  0.478  -3.772 H162 444 38 
444 H24  H24  H 0 1 N N N -10.734 35.137 43.333 0.773  -1.975 -0.307 H24  444 39 
444 H25  H25  H 0 1 N N N -11.460 37.495 43.450 0.259  -1.719 2.085  H25  444 40 
444 H28  H28  H 0 1 N N N -11.083 35.241 39.012 0.042  2.196  -0.900 H28  444 41 
444 H27  H27  H 0 1 N N N -11.828 37.588 39.109 -0.475 2.440  1.492  H27  444 42 
444 H42  H42  H 0 1 N N N -12.295 40.676 42.939 0.005  2.413  3.438  H42  444 43 
# 
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 
444 O13 S12  DOUB N N 1  
444 S12 O14  DOUB N N 2  
444 S12 C01  SING N N 3  
444 S12 N15  SING N N 4  
444 C01 C02  DOUB Y N 5  
444 C01 C06  SING Y N 6  
444 C02 C03  SING Y N 7  
444 C02 H02  SING N N 8  
444 C03 C04  DOUB Y N 9  
444 C03 H03  SING N N 10 
444 C04 C05  SING Y N 11 
444 C04 H04  SING N N 12 
444 C05 C06  DOUB Y N 13 
444 C05 H05  SING N N 14 
444 C06 H06  SING N N 15 
444 N15 C16  SING N N 16 
444 N15 C23  SING N N 17 
444 C16 C19  SING N N 18 
444 C16 H161 SING N N 19 
444 C16 H162 SING N N 20 
444 C19 F22  SING N N 21 
444 C19 F21  SING N N 22 
444 C19 F20  SING N N 23 
444 C23 C24  DOUB Y N 24 
444 C23 C28  SING Y N 25 
444 C24 C25  SING Y N 26 
444 C24 H24  SING N N 27 
444 C25 C26  DOUB Y N 28 
444 C25 H25  SING N N 29 
444 C28 C27  DOUB Y N 30 
444 C28 H28  SING N N 31 
444 C27 C26  SING Y N 32 
444 C27 H27  SING N N 33 
444 C26 C33  SING N N 34 
444 C33 C34  SING N N 35 
444 C33 O42  SING N N 36 
444 C33 C38  SING N N 37 
444 C34 F36  SING N N 38 
444 C34 F37  SING N N 39 
444 C34 F35  SING N N 40 
444 O42 H42  SING N N 41 
444 C38 F39  SING N N 42 
444 C38 F40  SING N N 43 
444 C38 F41  SING N N 44 
# 
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 
444 SMILES           ACDLabs              10.04 O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2                                                                 
444 InChI            InChI                1.02b InChI=1/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 
444 InChIKey         InChI                1.02b SGIWFELWJPNFDH-UHFFFAOYAN                                                                                                     
444 SMILES_CANONICAL CACTVS               3.341 OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F                                                               
444 SMILES           CACTVS               3.341 OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F                                                               
444 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O                                                           
444 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(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 
444 "SYSTEMATIC NAME" ACDLabs              10.04 N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide 
444 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide       
# 
