data_CC3
# 
_chem_comp.id                                    CC3 
_chem_comp.name                                  N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 F3 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        413.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CC3 
_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        2NP8 
_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 
CC3 O27  O27  O 0 1 N N N -0.904 34.551 -1.714  2.660  -3.773 7.184  O27  CC3 1  
CC3 C26  C26  C 0 1 N N N -0.828 35.364 -2.632  3.565  -4.168 7.912  C26  CC3 2  
CC3 C28  C28  C 0 1 N N N 0.068  36.568 -2.484  4.094  -5.576 7.793  C28  CC3 3  
CC3 C30  C30  C 0 1 N N N -0.735 37.868 -2.540  5.291  -5.796 6.945  C30  CC3 4  
CC3 C29  C29  C 0 1 N N N -0.258 37.321 -1.199  3.940  -6.266 6.489  C29  CC3 5  
CC3 N25  N25  N 0 1 N N N -1.482 35.248 -3.799  4.232  -3.446 8.911  N25  CC3 6  
CC3 C21  C21  C 0 1 Y N N -2.270 34.202 -4.185  4.018  -2.125 9.307  C21  CC3 7  
CC3 C20  C20  C 0 1 Y N N -2.474 34.002 -5.547  3.036  -1.359 8.679  C20  CC3 8  
CC3 C22  C22  C 0 1 Y N N -2.903 33.345 -3.280  4.787  -1.571 10.330 C22  CC3 9  
CC3 C23  C23  C 0 1 Y N N -3.711 32.304 -3.729  4.574  -0.250 10.726 C23  CC3 10 
CC3 C24  C24  C 0 1 Y N N -3.902 32.120 -5.100  3.592  0.516  10.098 C24  CC3 11 
CC3 C19  C19  C 0 1 Y N N -3.285 32.970 -6.017  2.821  -0.037 9.074  C19  CC3 12 
CC3 N18  N18  N 0 1 N N N -3.420 32.855 -7.363  1.830  0.737  8.441  N18  CC3 13 
CC3 C16  C16  C 0 1 Y N N -4.099 31.926 -8.081  1.300  0.725  7.133  C16  CC3 14 
CC3 N15  N15  N 0 1 Y N N -4.040 32.020 -9.430  0.338  1.630  6.865  N15  CC3 15 
CC3 C14  C14  C 0 1 Y N N -4.680 31.147 -10.217 -0.146 1.591  5.607  C14  CC3 16 
CC3 C13  C13  C 0 1 Y N N -5.429 30.122 -9.651  0.291  0.704  4.644  C13  CC3 17 
CC3 N17  N17  N 0 1 Y N N -4.822 30.933 -7.506  1.809  -0.189 6.285  N17  CC3 18 
CC3 C12  C12  C 0 1 Y N N -5.495 30.026 -8.262  1.283  -0.177 5.039  C12  CC3 19 
CC3 N11  N11  N 0 1 N N N -6.236 29.023 -7.724  1.757  -1.099 4.085  N11  CC3 20 
CC3 C1   C1   C 0 1 Y N N -6.500 28.806 -6.407  3.008  -1.722 3.898  C1   CC3 21 
CC3 C6   C6   C 0 1 Y N N -7.242 27.675 -6.075  4.062  -1.445 4.769  C6   CC3 22 
CC3 C5   C5   C 0 1 Y N N -7.548 27.385 -4.744  5.300  -2.060 4.583  C5   CC3 23 
CC3 C7   C7   C 0 1 N N N -8.345 26.146 -4.414  6.428  -1.763 5.513  C7   CC3 24 
CC3 F10  F10  F 0 1 N N N -9.193 25.860 -5.398  7.579  -2.435 5.210  F10  CC3 25 
CC3 F9   F9   F 0 1 N N N -7.489 25.144 -4.283  6.783  -0.444 5.538  F9   CC3 26 
CC3 F8   F8   F 0 1 N N N -9.025 26.311 -3.282  6.143  -2.090 6.807  F8   CC3 27 
CC3 C4   C4   C 0 1 Y N N -7.101 28.238 -3.728  5.484  -2.953 3.527  C4   CC3 28 
CC3 C3   C3   C 0 1 Y N N -6.359 29.371 -4.050  4.430  -3.230 2.657  C3   CC3 29 
CC3 C2   C2   C 0 1 Y N N -6.065 29.649 -5.382  3.192  -2.615 2.843  C2   CC3 30 
CC3 H28  H28  H 0 1 N N N 0.982  36.194 -2.969  3.984  -6.138 8.696  H28  CC3 31 
CC3 H301 1H30 H 0 0 N N N -0.526 38.823 -3.044  5.999  -6.543 7.284  H301 CC3 32 
CC3 H302 2H30 H 0 0 N N N -1.697 38.187 -2.968  5.738  -4.964 6.414  H302 CC3 33 
CC3 H291 1H29 H 0 0 N N N 0.402  37.761 -0.437  3.483  -5.750 5.654  H291 CC3 34 
CC3 H292 2H29 H 0 0 N N N -0.727 37.073 -0.235  3.741  -7.330 6.521  H292 CC3 35 
CC3 HN25 HN25 H 0 0 N N N -1.382 36.001 -4.449  4.968  -3.958 9.411  HN25 CC3 36 
CC3 H20  H20  H 0 1 N N N -1.994 34.661 -6.255  2.436  -1.791 7.881  H20  CC3 37 
CC3 H22  H22  H 0 1 N N N -2.763 33.492 -2.219  5.556  -2.159 10.827 H22  CC3 38 
CC3 H23  H23  H 0 1 N N N -4.188 31.642 -3.021  5.173  0.181  11.522 H23  CC3 39 
CC3 H24  H24  H 0 1 N N N -4.531 31.315 -5.452  3.434  1.543  10.416 H24  CC3 40 
CC3 HN18 HN18 H 0 0 N N N -2.952 33.555 -7.902  1.414  1.442  9.041  HN18 CC3 41 
CC3 H14  H14  H 0 1 N N N -4.615 31.239 -11.291 -0.921 2.317  5.385  H14  CC3 42 
CC3 H13  H13  H 0 1 N N N -5.951 29.413 -10.276 -0.124 0.706  3.644  H13  CC3 43 
CC3 HN11 HN11 H 0 0 N N N -6.633 28.370 -8.369  1.061  -1.370 3.397  HN11 CC3 44 
CC3 H6   H6   H 0 1 N N N -7.585 27.014 -6.857  3.922  -0.748 5.592  H6   CC3 45 
CC3 H4   H4   H 0 1 N N N -7.331 28.017 -2.696  6.445  -3.436 3.376  H4   CC3 46 
CC3 H3   H3   H 0 1 N N N -6.013 30.032 -3.269  4.573  -3.926 1.835  H3   CC3 47 
CC3 H2   H2   H 0 1 N N N -5.491 30.531 -5.627  2.377  -2.838 2.159  H2   CC3 48 
# 
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 
CC3 O27 C26  DOUB N N 1  
CC3 C26 N25  SING N N 2  
CC3 C26 C28  SING N N 3  
CC3 C28 C30  SING N N 4  
CC3 C28 C29  SING N N 5  
CC3 C28 H28  SING N N 6  
CC3 C30 C29  SING N N 7  
CC3 C30 H301 SING N N 8  
CC3 C30 H302 SING N N 9  
CC3 C29 H291 SING N N 10 
CC3 C29 H292 SING N N 11 
CC3 N25 C21  SING N N 12 
CC3 N25 HN25 SING N N 13 
CC3 C21 C20  SING Y N 14 
CC3 C21 C22  DOUB Y N 15 
CC3 C20 C19  DOUB Y N 16 
CC3 C20 H20  SING N N 17 
CC3 C22 C23  SING Y N 18 
CC3 C22 H22  SING N N 19 
CC3 C23 C24  DOUB Y N 20 
CC3 C23 H23  SING N N 21 
CC3 C24 C19  SING Y N 22 
CC3 C24 H24  SING N N 23 
CC3 C19 N18  SING N N 24 
CC3 N18 C16  SING N N 25 
CC3 N18 HN18 SING N N 26 
CC3 C16 N15  DOUB Y N 27 
CC3 C16 N17  SING Y N 28 
CC3 N15 C14  SING Y N 29 
CC3 C14 C13  DOUB Y N 30 
CC3 C14 H14  SING N N 31 
CC3 C13 C12  SING Y N 32 
CC3 C13 H13  SING N N 33 
CC3 N17 C12  DOUB Y N 34 
CC3 C12 N11  SING N N 35 
CC3 N11 C1   SING N N 36 
CC3 N11 HN11 SING N N 37 
CC3 C1  C6   DOUB Y N 38 
CC3 C1  C2   SING Y N 39 
CC3 C6  C5   SING Y N 40 
CC3 C6  H6   SING N N 41 
CC3 C5  C7   SING N N 42 
CC3 C5  C4   DOUB Y N 43 
CC3 C7  F10  SING N N 44 
CC3 C7  F9   SING N N 45 
CC3 C7  F8   SING N N 46 
CC3 C4  C3   SING Y N 47 
CC3 C4  H4   SING N N 48 
CC3 C3  C2   DOUB Y N 49 
CC3 C3  H3   SING N N 50 
CC3 C2  H2   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 
CC3 SMILES           ACDLabs              10.04 FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc4cc(NC(=O)C3CC3)ccc4                                                                                                                    
CC3 InChI            InChI                1.02b InChI=1/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)/f/h26-28H 
CC3 InChIKey         InChI                1.02b RDTDWGQDFJPTPD-ZFAKBIADCC                                                                                                                                              
CC3 SMILES_CANONICAL CACTVS               3.341 FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1                                                                                                                    
CC3 SMILES           CACTVS               3.341 FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1                                                                                                                    
CC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F                                                                                                                  
CC3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)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 
CC3 "SYSTEMATIC NAME" ACDLabs              10.04 N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide 
CC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-[[4-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide 
# 
