data_A96
# 
_chem_comp.id                                    A96 
_chem_comp.name                                  6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H11 Cl F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-18 
_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                        433.771 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A96 
_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        3DTW 
_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 
A96 N1   N1   N  0 1 Y N N 28.975 5.630 21.837 7.480  1.918  -0.980 N1   A96 1  
A96 C2   C2   C  0 1 Y N N 27.849 5.414 22.579 6.403  1.200  -1.248 C2   A96 2  
A96 C3   C3   C  0 1 Y N N 27.243 4.140 22.706 5.356  1.184  -0.330 C3   A96 3  
A96 C4   C4   C  0 1 Y N N 27.905 3.106 21.994 5.491  1.931  0.837  C4   A96 4  
A96 N5   N5   N  0 1 Y N N 29.025 3.305 21.251 6.601  2.623  1.031  N5   A96 5  
A96 C6   C6   C  0 1 Y N N 29.520 4.565 21.201 7.570  2.612  0.137  C6   A96 6  
A96 N10  N10  N  0 1 N N N 26.093 3.891 23.446 4.198  0.438  -0.575 N10  A96 7  
A96 C11  C11  C  0 1 N N N 25.670 2.751 24.104 3.550  -0.156 0.447  C11  A96 8  
A96 C12  C12  C  0 1 Y N N 24.390 2.916 24.802 2.389  -1.024 0.179  C12  A96 9  
A96 O13  O13  O  0 1 N N N 26.305 1.703 24.125 3.923  0.025  1.590  O13  A96 10 
A96 C14  C14  C  0 1 Y N N 24.406 2.751 26.199 1.095  -0.481 0.140  C14  A96 11 
A96 C15  C15  C  0 1 Y N N 23.218 2.893 26.990 0.003  -1.322 -0.116 C15  A96 12 
A96 C16  C16  C  0 1 Y N N 21.997 3.177 26.380 0.206  -2.686 -0.329 C16  A96 13 
A96 C17  C17  C  0 1 Y N N 21.946 3.347 24.953 1.481  -3.209 -0.289 C17  A96 14 
A96 C18  C18  C  0 1 Y N N 23.136 3.215 24.167 2.570  -2.390 -0.042 C18  A96 15 
A96 O21  O21  O  0 1 Y N N 25.382 2.477 27.104 0.613  0.765  0.305  O21  A96 16 
A96 N22  N22  N  0 1 Y N N 25.023 2.407 28.362 -0.793 0.750  0.158  N22  A96 17 
A96 C23  C23  C  0 1 Y N N 23.707 2.653 28.345 -1.194 -0.467 -0.091 C23  A96 18 
A96 CL24 CL24 CL 0 0 N N N 22.969 3.444 22.448 4.168  -3.067 -0.003 CL24 A96 19 
A96 N25  N25  N  0 1 N N N 22.726 2.728 29.435 -2.504 -0.877 -0.296 N25  A96 20 
A96 C26  C26  C  0 1 Y N N 23.045 2.518 30.758 -3.531 0.069  -0.357 C26  A96 21 
A96 C27  C27  C  0 1 Y N N 22.183 1.726 31.551 -3.252 1.375  -0.739 C27  A96 22 
A96 C28  C28  C  0 1 Y N N 22.468 1.496 32.918 -4.269 2.307  -0.799 C28  A96 23 
A96 C29  C29  C  0 1 Y N N 23.612 2.054 33.505 -5.564 1.942  -0.480 C29  A96 24 
A96 C30  C30  C  0 1 Y N N 24.499 2.853 32.745 -5.845 0.642  -0.099 C30  A96 25 
A96 C31  C31  C  0 1 Y N N 24.212 3.087 31.357 -4.834 -0.296 -0.043 C31  A96 26 
A96 C36  C36  C  0 1 N N N 25.725 3.452 33.407 -7.258 0.249  0.248  C36  A96 27 
A96 F37  F37  F  0 1 N N N 26.716 3.559 32.546 -8.098 1.359  0.112  F37  A96 28 
A96 F38  F38  F  0 1 N N N 26.102 2.672 34.410 -7.684 -0.768 -0.613 F38  A96 29 
A96 F39  F39  F  0 1 N N N 25.364 4.643 33.858 -7.302 -0.211 1.569  F39  A96 30 
A96 H2   H2   H  0 1 N N N 27.401 6.252 23.092 6.336  0.634  -2.166 H2   A96 31 
A96 H4   H4   H  0 1 N N N 27.497 2.108 22.046 4.701  1.945  1.574  H4   A96 32 
A96 H6   H6   H  0 1 N N N 30.411 4.732 20.614 8.464  3.188  0.326  H6   A96 33 
A96 HN10 HN10 H  0 0 N N N 25.466 4.667 23.514 3.861  0.347  -1.480 HN10 A96 34 
A96 H16  H16  H  0 1 N N N 21.099 3.268 26.973 -0.636 -3.332 -0.526 H16  A96 35 
A96 H17  H17  H  0 1 N N N 21.006 3.575 24.472 1.633  -4.265 -0.455 H17  A96 36 
A96 HN25 HN25 H  0 0 N N N 21.777 2.943 29.205 -2.707 -1.820 -0.395 HN25 A96 37 
A96 H27  H27  H  0 1 N N N 21.298 1.292 31.109 -2.241 1.661  -0.988 H27  A96 38 
A96 H28  H28  H  0 1 N N N 21.801 0.888 33.511 -4.053 3.323  -1.096 H28  A96 39 
A96 H29  H29  H  0 1 N N N 23.819 1.872 34.549 -6.358 2.673  -0.528 H29  A96 40 
A96 H31  H31  H  0 1 N N N 24.880 3.695 30.764 -5.055 -1.312 0.250  H31  A96 41 
# 
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 
A96 N1  C2   DOUB Y N 1  
A96 N1  C6   SING Y N 2  
A96 C2  C3   SING Y N 3  
A96 C3  C4   DOUB N N 4  
A96 C3  N10  SING Y N 5  
A96 C4  N5   SING N N 6  
A96 N5  C6   DOUB Y N 7  
A96 N10 C11  SING N N 8  
A96 C11 C12  SING Y N 9  
A96 C11 O13  DOUB N N 10 
A96 C12 C14  DOUB N N 11 
A96 C12 C18  SING N N 12 
A96 C14 C15  SING N N 13 
A96 C14 O21  SING N N 14 
A96 C15 C16  DOUB Y N 15 
A96 C15 C23  SING Y N 16 
A96 C16 C17  SING Y N 17 
A96 C17 C18  DOUB Y N 18 
A96 C18 CL24 SING Y N 19 
A96 O21 N22  SING Y N 20 
A96 N22 C23  DOUB Y N 21 
A96 C23 N25  SING N N 22 
A96 N25 C26  SING Y N 23 
A96 C26 C27  DOUB N N 24 
A96 C26 C31  SING N N 25 
A96 C27 C28  SING Y N 26 
A96 C28 C29  DOUB Y N 27 
A96 C29 C30  SING N N 28 
A96 C30 C31  DOUB N N 29 
A96 C30 C36  SING N N 30 
A96 C36 F37  SING Y N 31 
A96 C36 F38  SING Y N 32 
A96 C36 F39  SING Y N 33 
A96 C2  H2   SING N N 34 
A96 C4  H4   SING Y N 35 
A96 C6  H6   SING N N 36 
A96 N10 HN10 SING Y N 37 
A96 C16 H16  SING N N 38 
A96 C17 H17  SING Y N 39 
A96 N25 HN25 SING N N 40 
A96 C27 H27  SING N N 41 
A96 C28 H28  SING N N 42 
A96 C29 H29  SING N N 43 
A96 C31 H31  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 
A96 SMILES           ACDLabs              10.04 FC(F)(F)c1cc(ccc1)Nc3noc2c(c(Cl)ccc23)C(=O)Nc4cncnc4                                                                                                    
A96 InChI            InChI                1.02b InChI=1/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)/f/h26-27H 
A96 InChIKey         InChI                1.02b FEGRQUWSKADGSP-PJQSKVNOCB                                                                                                                               
A96 SMILES_CANONICAL CACTVS               3.341 FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1                                                                                                      
A96 SMILES           CACTVS               3.341 FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1                                                                                                      
A96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F                                                                                                  
A96 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F                                                                                                  
# 
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 
A96 "SYSTEMATIC NAME" ACDLabs              10.04 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide 
A96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-N-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]amino]-1,2-benzoxazole-7-carboxamide   
# 
