data_1N1
# 
_chem_comp.id                                    1N1 
_chem_comp.name                                  N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 Cl N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-24 
_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                        488.006 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1N1 
_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        2GQG 
_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 
1N1 C1   C1   C  0 1 Y N N 46.611 82.620 38.841 2.107   1.025  0.734  C1   1N1 1  
1N1 C2   C2   C  0 1 Y N N 46.775 82.067 40.044 3.072   0.179  0.206  C2   1N1 2  
1N1 C3   C3   C  0 1 N N N 47.687 82.494 41.148 4.528   0.224  0.341  C3   1N1 3  
1N1 N6   N6   N  0 1 N N N 39.154 74.848 36.462 -8.201  -0.321 -0.047 N6   1N1 4  
1N1 C7   C7   C  0 1 Y N N 51.328 84.711 43.846 9.402   -0.792 0.401  C7   1N1 5  
1N1 C8   C8   C  0 1 Y N N 51.649 83.922 42.733 8.634   -1.907 0.686  C8   1N1 6  
1N1 C9   C9   C  0 1 Y N N 50.660 83.535 41.822 7.270   -1.882 0.467  C9   1N1 7  
1N1 C10  C10  C  0 1 N N N 51.054 82.746 40.606 6.435   -3.097 0.778  C10  1N1 8  
1N1 C11  C11  C  0 1 Y N N 43.345 79.045 38.824 -1.862  0.092  -0.337 C11  1N1 9  
1N1 C12  C12  C  0 1 Y N N 42.260 78.466 38.141 -3.127  -0.251 -0.805 C12  1N1 10 
1N1 C13  C13  C  0 1 Y N N 41.641 77.364 38.764 -4.204  0.553  -0.444 C13  1N1 11 
1N1 C14  C14  C  0 1 Y N N 43.138 77.525 40.561 -2.774  1.905  0.755  C14  1N1 12 
1N1 C15  C15  C  0 1 N N N 43.600 77.097 41.919 -2.576  3.115  1.631  C15  1N1 13 
1N1 C16  C16  C  0 1 N N N 39.820 75.566 38.809 -6.372  1.284  -0.332 C16  1N1 14 
1N1 C19  C19  C  0 1 N N N 39.905 77.149 36.884 -5.861  -1.017 -0.255 C19  1N1 15 
1N1 C20  C20  C  0 1 N N N 39.221 73.737 35.503 -9.557  -0.638 -0.515 C20  1N1 16 
1N1 C21  C21  C  0 1 N N N 38.355 73.889 34.227 -10.112 -1.816 0.290  C21  1N1 17 
1N1 N    N    N  0 1 N N N 43.977 80.118 38.257 -0.755  -0.678 -0.669 N    1N1 18 
1N1 C    C    C  0 1 Y N N 45.012 80.868 38.742 0.508   -0.269 -0.291 C    1N1 19 
1N1 N1   N1   N  0 1 Y N N 45.540 81.939 38.102 0.855   0.767  0.458  N1   1N1 20 
1N1 S    S    S  0 1 Y N N 45.812 80.677 40.296 2.043   -0.980 -0.684 S    1N1 21 
1N1 N2   N2   N  0 1 N N N 48.393 83.626 41.104 5.289   -0.710 -0.264 N2   1N1 22 
1N1 C4   C4   C  0 1 Y N N 49.333 83.915 42.037 6.670   -0.738 -0.041 C4   1N1 23 
1N1 C5   C5   C  0 1 Y N N 49.021 84.653 43.201 7.445   0.379  -0.332 C5   1N1 24 
1N1 C6   C6   C  0 1 Y N N 50.005 85.071 44.107 8.808   0.350  -0.104 C6   1N1 25 
1N1 CL   CL   CL 0 0 N N N 47.394 85.056 43.589 6.700   1.812  -0.967 CL   1N1 26 
1N1 O    O    O  0 1 N N N 47.726 81.705 42.092 5.051   1.104  0.999  O    1N1 27 
1N1 N3   N3   N  0 1 Y N N 42.097 76.905 39.975 -3.988  1.611  0.336  N3   1N1 28 
1N1 N4   N4   N  0 1 Y N N 43.764 78.558 40.012 -1.729  1.169  0.435  N4   1N1 29 
1N1 N5   N5   N  0 1 N N N 40.490 76.717 38.165 -5.484  0.254  -0.885 N5   1N1 30 
1N1 C17  C17  C  0 1 N N N 39.622 74.410 37.799 -7.824  0.950  -0.677 C17  1N1 31 
1N1 C18  C18  C  0 1 N N N 39.911 75.979 35.896 -7.313  -1.351 -0.600 C18  1N1 32 
1N1 O1   O1   O  0 1 N N N 37.496 75.015 34.261 -10.264 -1.429 1.657  O1   1N1 33 
1N1 H1   H1   H  0 1 N N N 47.186 83.453 38.463 2.380   1.869  1.349  H1   1N1 34 
1N1 H7   H7   H  0 1 N N N 52.113 85.044 44.509 10.467  -0.814 0.575  H7   1N1 35 
1N1 H8   H8   H  0 1 N N N 52.671 83.609 42.577 9.100   -2.797 1.081  H8   1N1 36 
1N1 H101 1H10 H  0 0 N N N 50.283 81.990 40.394 6.381   -3.737 -0.103 H101 1N1 37 
1N1 H102 2H10 H  0 0 N N N 52.017 82.247 40.789 6.889   -3.650 1.600  H102 1N1 38 
1N1 H103 3H10 H  0 0 N N N 51.150 83.423 39.744 5.430   -2.784 1.061  H103 1N1 39 
1N1 H12  H12  H  0 1 N N N 41.919 78.846 37.189 -3.269  -1.118 -1.433 H12  1N1 40 
1N1 H151 1H15 H  0 0 N N N 43.140 76.131 42.175 -2.376  3.986  1.008  H151 1N1 41 
1N1 H152 2H15 H  0 0 N N N 43.305 77.853 42.662 -3.477  3.288  2.220  H152 1N1 42 
1N1 H153 3H15 H  0 0 N N N 44.695 76.992 41.918 -1.732  2.945  2.300  H153 1N1 43 
1N1 H161 1H16 H  0 0 N N N 40.450 75.208 39.637 -6.256  1.320  0.751  H161 1N1 44 
1N1 H162 2H16 H  0 0 N N N 38.837 75.887 39.184 -6.112  2.253  -0.757 H162 1N1 45 
1N1 H191 1H19 H  0 0 N N N 40.499 77.978 36.472 -5.209  -1.811 -0.621 H191 1N1 46 
1N1 H192 2H19 H  0 0 N N N 38.870 77.484 37.049 -5.756  -0.932 0.826  H192 1N1 47 
1N1 H201 1H20 H  0 0 N N N 38.825 72.858 36.033 -10.201 0.231  -0.378 H201 1N1 48 
1N1 H202 2H20 H  0 0 N N N 40.268 73.645 35.180 -9.524  -0.903 -1.571 H202 1N1 49 
1N1 H211 1H21 H  0 0 N N N 37.719 72.994 34.155 -11.081 -2.108 -0.115 H211 1N1 50 
1N1 H212 2H21 H  0 0 N N N 39.030 73.998 33.365 -9.422  -2.657 0.225  H212 1N1 51 
1N1 HN   HN   H  0 1 N N N 43.633 80.393 37.359 -0.870  -1.502 -1.166 HN   1N1 52 
1N1 HN2  HN2  H  0 1 N N N 48.224 84.277 40.364 4.880   -1.362 -0.853 HN2  1N1 53 
1N1 H6   H6   H  0 1 N N N 49.748 85.653 44.979 9.411   1.218  -0.325 H6   1N1 54 
1N1 H171 1H17 H  0 0 N N N 40.606 73.939 37.655 -8.475  1.743  -0.311 H171 1N1 55 
1N1 H172 2H17 H  0 0 N N N 38.870 73.723 38.213 -7.929  0.864  -1.758 H172 1N1 56 
1N1 H181 1H18 H  0 0 N N N 39.442 76.296 34.953 -7.573  -2.321 -0.175 H181 1N1 57 
1N1 H182 2H18 H  0 0 N N N 40.948 75.666 35.706 -7.429  -1.387 -1.683 H182 1N1 58 
1N1 HO1  HO1  H  0 1 N N N 37.304 75.240 35.164 -10.615 -2.198 2.127  HO1  1N1 59 
# 
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 
1N1 C1  C2   DOUB Y N 1  
1N1 C1  N1   SING Y N 2  
1N1 C1  H1   SING N N 3  
1N1 C2  C3   SING N N 4  
1N1 C2  S    SING Y N 5  
1N1 C3  N2   SING N N 6  
1N1 C3  O    DOUB N N 7  
1N1 N6  C20  SING N N 8  
1N1 N6  C17  SING N N 9  
1N1 N6  C18  SING N N 10 
1N1 C7  C8   DOUB Y N 11 
1N1 C7  C6   SING Y N 12 
1N1 C7  H7   SING N N 13 
1N1 C8  C9   SING Y N 14 
1N1 C8  H8   SING N N 15 
1N1 C9  C10  SING N N 16 
1N1 C9  C4   DOUB Y N 17 
1N1 C10 H101 SING N N 18 
1N1 C10 H102 SING N N 19 
1N1 C10 H103 SING N N 20 
1N1 C11 C12  SING Y N 21 
1N1 C11 N    SING N N 22 
1N1 C11 N4   DOUB Y N 23 
1N1 C12 C13  DOUB Y N 24 
1N1 C12 H12  SING N N 25 
1N1 C13 N3   SING Y N 26 
1N1 C13 N5   SING N N 27 
1N1 C14 C15  SING N N 28 
1N1 C14 N3   DOUB Y N 29 
1N1 C14 N4   SING Y N 30 
1N1 C15 H151 SING N N 31 
1N1 C15 H152 SING N N 32 
1N1 C15 H153 SING N N 33 
1N1 C16 N5   SING N N 34 
1N1 C16 C17  SING N N 35 
1N1 C16 H161 SING N N 36 
1N1 C16 H162 SING N N 37 
1N1 C19 N5   SING N N 38 
1N1 C19 C18  SING N N 39 
1N1 C19 H191 SING N N 40 
1N1 C19 H192 SING N N 41 
1N1 C20 C21  SING N N 42 
1N1 C20 H201 SING N N 43 
1N1 C20 H202 SING N N 44 
1N1 C21 O1   SING N N 45 
1N1 C21 H211 SING N N 46 
1N1 C21 H212 SING N N 47 
1N1 N   C    SING N N 48 
1N1 N   HN   SING N N 49 
1N1 C   N1   DOUB Y N 50 
1N1 C   S    SING Y N 51 
1N1 N2  C4   SING N N 52 
1N1 N2  HN2  SING N N 53 
1N1 C4  C5   SING Y N 54 
1N1 C5  C6   DOUB Y N 55 
1N1 C5  CL   SING N N 56 
1N1 C6  H6   SING N N 57 
1N1 C17 H171 SING N N 58 
1N1 C17 H172 SING N N 59 
1N1 C18 H181 SING N N 60 
1N1 C18 H182 SING N N 61 
1N1 O1  HO1  SING N N 62 
# 
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 
1N1 SMILES           ACDLabs              10.04 Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C                                                                                                                                     
1N1 InChI            InChI                1.02b InChI=1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H 
1N1 InChIKey         InChI                1.02b ZBNZXTGUTAYRHI-VEORKLDJCJ                                                                                                                                                                   
1N1 SMILES_CANONICAL CACTVS               3.341 Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4                                                                                                                                     
1N1 SMILES           CACTVS               3.341 Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4                                                                                                                                     
1N1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl                                                                                                                                     
1N1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl                                                                                                                                     
# 
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 
1N1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide   
1N1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide 
# 
