data_1SU
# 
_chem_comp.id                                    1SU 
_chem_comp.name                                  "N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H18 F4 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-23 
_chem_comp.pdbx_modified_date                    2013-07-19 
_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                        554.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1SU 
_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        4KSP 
_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 
1SU C4  C4  C 0 1 Y N N 49.976 -34.265 1.451  -6.924 -2.512 1.402  C4  1SU 1  
1SU C5  C5  C 0 1 Y N N 41.390 -36.903 9.794  3.684  1.276  0.270  C5  1SU 2  
1SU C6  C6  C 0 1 Y N N 42.748 -36.799 9.557  2.383  1.325  -0.163 C6  1SU 3  
1SU C7  C7  C 0 1 Y N N 45.802 -35.975 10.658 0.192  2.729  -1.659 C7  1SU 4  
1SU C8  C8  C 0 1 Y N N 46.663 -34.901 10.710 -0.543 3.856  -1.342 C8  1SU 5  
1SU C10 C10 C 0 1 Y N N 46.617 -36.496 8.458  -1.208 1.406  -0.224 C10 1SU 6  
1SU C13 C13 C 0 1 Y N N 48.830 -33.563 1.786  -7.283 -1.445 0.600  C13 1SU 7  
1SU C15 C15 C 0 1 Y N N 47.473 -35.416 8.509  -1.939 2.539  0.103  C15 1SU 8  
1SU C17 C17 C 0 1 Y N N 43.582 -37.885 9.706  1.873  0.336  -0.995 C17 1SU 9  
1SU C20 C20 C 0 1 Y N N 39.386 -39.652 10.817 6.421  -1.019 -0.265 C20 1SU 10 
1SU C21 C21 C 0 1 N N N 38.012 -41.611 11.468 8.507  -0.579 0.764  C21 1SU 11 
1SU C22 C22 C 0 1 N N N 47.962 -34.861 6.171  -3.786 1.337  1.001  C22 1SU 12 
1SU C24 C24 C 0 1 N N N 35.446 -41.457 11.505 10.760 -0.022 1.928  C24 1SU 13 
1SU C26 C26 C 0 1 N N N 48.813 -33.829 5.522  -5.001 1.271  1.891  C26 1SU 14 
1SU C1  C1  C 0 1 N N N 43.939 -40.269 10.242 2.181  -1.747 -2.254 C1  1SU 15 
1SU C2  C2  C 0 1 Y N N 50.763 -34.843 2.430  -5.942 -2.355 2.362  C2  1SU 16 
1SU C3  C3  C 0 1 Y N N 50.392 -34.706 3.751  -5.319 -1.130 2.520  C3  1SU 17 
1SU C9  C9  C 0 1 Y N N 48.466 -33.439 3.107  -6.661 -0.221 0.758  C9  1SU 18 
1SU C11 C11 C 0 1 Y N N 43.094 -39.116 10.087 2.696  -0.722 -1.396 C11 1SU 19 
1SU C12 C12 C 0 1 Y N N 49.237 -34.016 4.094  -5.679 -0.064 1.718  C12 1SU 20 
1SU C14 C14 C 0 1 Y N N 40.873 -38.125 10.190 4.539  0.222  -0.118 C14 1SU 21 
1SU C16 C16 C 0 1 Y N N 45.780 -36.759 9.530  -0.139 1.502  -1.102 C16 1SU 22 
1SU C18 C18 C 0 1 Y N N 47.492 -34.633 9.638  -1.607 3.765  -0.463 C18 1SU 23 
1SU C19 C19 C 0 1 Y N N 41.741 -39.200 10.328 4.032  -0.775 -0.954 C19 1SU 24 
1SU C23 C23 C 0 1 N N N 35.809 -42.912 11.481 10.308 -1.387 2.450  C23 1SU 25 
1SU C25 C25 C 0 1 N N N 36.729 -41.920 12.132 9.943  -0.952 1.029  C25 1SU 26 
1SU C27 C27 C 0 1 N N N 47.960 -32.914 0.763  -8.354 -1.617 -0.447 C27 1SU 27 
1SU N28 N28 N 0 1 N N N 44.588 -41.234 10.322 1.773  -2.560 -2.934 N28 1SU 28 
1SU N29 N29 N 0 1 Y N N 39.549 -38.390 10.469 5.833  0.023  0.208  N29 1SU 29 
1SU N30 N30 N 0 1 N N N 48.362 -35.073 7.469  -3.019 2.445  0.989  N30 1SU 30 
1SU N31 N31 N 0 1 N N N 38.176 -40.253 11.164 7.741  -1.362 -0.021 N31 1SU 31 
1SU O32 O32 O 0 1 N N N 38.771 -42.551 11.257 8.041  0.427  1.256  O32 1SU 32 
1SU O33 O33 O 0 1 N N N 47.026 -35.396 5.599  -3.499 0.393  0.296  O33 1SU 33 
1SU O34 O34 O 0 1 N N N 44.950 -37.865 9.461  0.584  0.396  -1.416 O34 1SU 34 
1SU F35 F35 F 0 1 N N N 48.344 -33.592 9.655  -2.316 4.870  -0.145 F35 1SU 35 
1SU F36 F36 F 0 1 N N N 48.677 -32.432 -0.293 -9.407 -0.734 -0.186 F36 1SU 36 
1SU F37 F37 F 0 1 N N N 46.980 -33.692 0.242  -7.818 -1.344 -1.710 F37 1SU 37 
1SU F38 F38 F 0 1 N N N 47.254 -31.887 1.306  -8.829 -2.932 -0.416 F38 1SU 38 
1SU S39 S39 S 0 1 Y N N 40.840 -40.572 10.825 5.311  -1.946 -1.266 S39 1SU 39 
1SU H1  H1  H 0 1 N N N 50.258 -34.362 0.413  -7.413 -3.467 1.282  H1  1SU 40 
1SU H2  H2  H 0 1 N N N 40.744 -36.046 9.672  4.061  2.058  0.913  H2  1SU 41 
1SU H3  H3  H 0 1 N N N 43.162 -35.850 9.250  1.747  2.142  0.146  H3  1SU 42 
1SU H4  H4  H 0 1 N N N 45.153 -36.198 11.492 1.023  2.803  -2.346 H4  1SU 43 
1SU H5  H5  H 0 1 N N N 46.690 -34.270 11.586 -0.286 4.809  -1.780 H5  1SU 44 
1SU H6  H6  H 0 1 N N N 46.599 -37.134 7.587  -1.464 0.452  0.214  H6  1SU 45 
1SU H7  H7  H 0 1 N N N 35.469 -40.869 10.576 10.259 0.860  2.328  H7  1SU 46 
1SU H8  H8  H 0 1 N N N 34.619 -41.107 12.140 11.817 0.104  1.694  H8  1SU 47 
1SU H9  H9  H 0 1 N N N 49.732 -33.748 6.121  -4.697 1.393  2.930  H9  1SU 48 
1SU H10 H10 H 0 1 N N N 48.259 -32.880 5.570  -5.694 2.068  1.619  H10 1SU 49 
1SU H11 H11 H 0 1 N N N 51.654 -35.393 2.164  -5.661 -3.188 2.989  H11 1SU 50 
1SU H12 H12 H 0 1 N N N 51.006 -35.140 4.526  -4.553 -1.007 3.271  H12 1SU 51 
1SU H13 H13 H 0 1 N N N 47.575 -32.889 3.371  -6.942 0.612  0.131  H13 1SU 52 
1SU H14 H14 H 0 1 N N N 35.248 -43.629 12.098 11.069 -2.161 2.559  H14 1SU 53 
1SU H15 H15 H 0 1 N N N 36.098 -43.391 10.534 9.510  -1.404 3.192  H15 1SU 54 
1SU H16 H16 H 0 1 N N N 36.744 -41.934 13.232 10.462 -1.438 0.204  H16 1SU 55 
1SU H17 H17 H 0 1 N N N 49.333 -34.979 7.687  -3.215 3.177  1.594  H17 1SU 56 
1SU H18 H18 H 0 1 N N N 37.364 -39.670 11.198 8.114  -2.166 -0.415 H18 1SU 57 
# 
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 
1SU F36 C27 SING N N 1  
1SU F37 C27 SING N N 2  
1SU C27 F38 SING N N 3  
1SU C27 C13 SING N N 4  
1SU C4  C13 DOUB Y N 5  
1SU C4  C2  SING Y N 6  
1SU C13 C9  SING Y N 7  
1SU C2  C3  DOUB Y N 8  
1SU C9  C12 DOUB Y N 9  
1SU C3  C12 SING Y N 10 
1SU C12 C26 SING N N 11 
1SU C26 C22 SING N N 12 
1SU O33 C22 DOUB N N 13 
1SU C22 N30 SING N N 14 
1SU N30 C15 SING N N 15 
1SU C10 C15 DOUB Y N 16 
1SU C10 C16 SING Y N 17 
1SU C15 C18 SING Y N 18 
1SU O34 C16 SING N N 19 
1SU O34 C17 SING N N 20 
1SU C16 C7  DOUB Y N 21 
1SU C6  C17 DOUB Y N 22 
1SU C6  C5  SING Y N 23 
1SU C18 F35 SING N N 24 
1SU C18 C8  DOUB Y N 25 
1SU C17 C11 SING Y N 26 
1SU C5  C14 DOUB Y N 27 
1SU C11 C1  SING N N 28 
1SU C11 C19 DOUB Y N 29 
1SU C14 C19 SING Y N 30 
1SU C14 N29 SING Y N 31 
1SU C1  N28 TRIP N N 32 
1SU C19 S39 SING Y N 33 
1SU N29 C20 DOUB Y N 34 
1SU C7  C8  SING Y N 35 
1SU C20 S39 SING Y N 36 
1SU C20 N31 SING N N 37 
1SU N31 C21 SING N N 38 
1SU O32 C21 DOUB N N 39 
1SU C21 C25 SING N N 40 
1SU C23 C24 SING N N 41 
1SU C23 C25 SING N N 42 
1SU C24 C25 SING N N 43 
1SU C4  H1  SING N N 44 
1SU C5  H2  SING N N 45 
1SU C6  H3  SING N N 46 
1SU C7  H4  SING N N 47 
1SU C8  H5  SING N N 48 
1SU C10 H6  SING N N 49 
1SU C24 H7  SING N N 50 
1SU C24 H8  SING N N 51 
1SU C26 H9  SING N N 52 
1SU C26 H10 SING N N 53 
1SU C2  H11 SING N N 54 
1SU C3  H12 SING N N 55 
1SU C9  H13 SING N N 56 
1SU C23 H14 SING N N 57 
1SU C23 H15 SING N N 58 
1SU C25 H16 SING N N 59 
1SU N30 H17 SING N N 60 
1SU N31 H18 SING N N 61 
# 
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 
1SU SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5"                                                                                                                               
1SU InChI            InChI                1.03  "InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)" 
1SU InChIKey         InChI                1.03  OJFKUJDRGJSAQB-UHFFFAOYSA-N                                                                                                                                                                          
1SU SMILES_CANONICAL CACTVS               3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F"                                                                                                                                 
1SU SMILES           CACTVS               3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F"                                                                                                                                 
1SU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5"                                                                                                                             
1SU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5"                                                                                                                             
# 
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 
1SU "SYSTEMATIC NAME" ACDLabs              12.01 "N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide"      
1SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[7-cyano-6-[4-fluoranyl-3-[2-[3-(trifluoromethyl)phenyl]ethanoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1SU "Create component" 2013-05-23 RCSB 
1SU "Initial release"  2013-07-24 RCSB 
# 
