data_984
# 
_chem_comp.id                                    984 
_chem_comp.name                                  CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 Cl2 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-13 
_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                        485.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     984 
_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        1PMN 
_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 
984 N1   N1   N  0 1 Y N N 22.929 10.681 31.054 1.143  0.334  2.027  N1   984 1  
984 C2   C2   C  0 1 Y N N 23.012 12.032 30.959 0.052  0.112  2.789  C2   984 2  
984 N3   N3   N  0 1 Y N N 22.099 12.689 31.761 -0.988 -0.061 2.023  N3   984 3  
984 C4   C4   C  0 1 Y N N 21.286 11.715 32.506 -0.620 0.039  0.733  C4   984 4  
984 C5   C5   C  0 1 Y N N 21.818 10.391 32.070 0.739  0.298  0.711  C5   984 5  
984 C6   C6   C  0 1 N N N 23.810 9.773  30.284 2.505  0.575  2.511  C6   984 6  
984 C7   C7   C  0 1 N N N 25.052 9.346  31.058 3.243  -0.758 2.643  C7   984 7  
984 C10  C10  C  0 1 N N N 26.273 9.103  30.175 4.665  -0.506 3.148  C10  984 8  
984 C16  C16  C  0 1 N N N 23.755 12.832 30.259 0.038  0.072  4.296  C16  984 9  
984 C17  C17  C  0 1 N N N 22.993 13.755 29.246 -0.903 1.155  4.829  C17  984 10 
984 C18  C18  C  0 1 N N N 23.949 14.690 28.421 -1.000 1.033  6.351  C18  984 11 
984 N19  N19  N  0 1 N N N 24.867 15.478 29.304 -1.553 -0.277 6.710  N19  984 12 
984 C20  C20  C  0 1 N N N 25.646 14.618 30.217 -0.579 -1.291 6.292  C20  984 13 
984 C21  C21  C  0 1 N N N 24.742 13.694 31.104 -0.460 -1.297 4.767  C21  984 14 
984 C31  C31  C  0 1 N N N 25.771 16.330 28.490 -1.609 -0.324 8.177  C31  984 15 
984 C35  C35  C  0 1 Y N N 20.233 12.113 33.484 -1.507 -0.095 -0.445 C35  984 16 
984 C36  C36  C  0 1 Y N N 21.478 8.914  32.226 1.585  0.488  -0.480 C36  984 17 
984 C37  C37  C  0 1 Y N N 20.149 11.487 34.750 -1.350 0.754  -1.539 C37  984 18 
984 C38  C38  C  0 1 Y N N 19.164 11.823 35.678 -2.176 0.621  -2.638 C38  984 19 
984 C39  C39  C  0 1 Y N N 18.187 12.800 35.352 -3.166 -0.348 -2.649 C39  984 20 
984 C40  C40  C  0 1 Y N N 18.251 13.461 34.084 -3.329 -1.190 -1.562 C40  984 21 
984 C41  C41  C  0 1 Y N N 19.283 13.102 33.140 -2.505 -1.069 -0.462 C41  984 22 
984 CL45 CL45 CL 0 0 N N N 19.205 10.973 37.165 -1.979 1.673  -4.004 CL45 984 23 
984 CL46 CL46 CL 0 0 N N N 16.917 13.246 36.437 -4.206 -0.507 -4.030 CL46 984 24 
984 C47  C47  C  0 1 Y N N 20.240 8.598  32.848 2.590  1.465  -0.492 C47  984 25 
984 C48  C48  C  0 1 Y N N 19.962 7.222  33.017 3.358  1.606  -1.632 C48  984 26 
984 N49  N49  N  0 1 Y N N 20.831 6.265  32.634 3.124  0.819  -2.672 N49  984 27 
984 C50  C50  C  0 1 Y N N 21.978 6.679  32.078 2.168  -0.096 -2.635 C50  984 28 
984 N51  N51  N  0 1 Y N N 22.318 7.950  31.867 1.411  -0.270 -1.563 N51  984 29 
984 N54  N54  N  0 1 N N N 22.907 5.776  31.683 1.958  -0.897 -3.745 N54  984 30 
984 C55  C55  C  0 1 N N N 23.040 5.365  30.301 2.789  -0.725 -4.939 C55  984 31 
984 C56  C56  C  0 1 N N N 24.372 4.720  30.671 3.042  -1.959 -5.807 C56  984 32 
984 C57  C57  C  0 1 N N N 24.257 5.791  29.633 2.104  -0.856 -6.301 C57  984 33 
984 HC61 1HC6 H  0 0 N N N 24.089 10.226 29.304 2.464  1.066  3.483  HC61 984 34 
984 HC62 2HC6 H  0 0 N N N 23.244 8.884  29.920 3.034  1.214  1.804  HC62 984 35 
984 HC71 1HC7 H  0 0 N N N 24.836 8.450  31.685 3.284  -1.249 1.671  HC71 984 36 
984 HC72 2HC7 H  0 0 N N N 25.288 10.083 31.861 2.714  -1.397 3.351  HC72 984 37 
984 H101 1H10 H  0 0 N N N 26.489 9.999  29.548 5.190  -1.457 3.243  H101 984 38 
984 H102 2H10 H  0 0 N N N 27.181 8.791  30.741 5.194  0.132  2.441  H102 984 39 
984 H103 3H10 H  0 0 N N N 26.037 8.366  29.372 4.624  -0.016 4.121  H103 984 40 
984 H16  H16  H  0 1 N N N 24.346 12.104 29.655 1.046  0.245  4.675  H16  984 41 
984 H171 1H17 H  0 0 N N N 22.207 14.351 29.766 -0.513 2.138  4.567  H171 984 42 
984 H172 2H17 H  0 0 N N N 22.347 13.151 28.568 -1.892 1.025  4.390  H172 984 43 
984 H181 1H18 H  0 0 N N N 23.372 15.358 27.740 -0.006 1.138  6.787  H181 984 44 
984 H182 2H18 H  0 0 N N N 24.521 14.111 27.658 -1.649 1.818  6.737  H182 984 45 
984 H201 1H20 H  0 0 N N N 26.334 15.227 30.848 0.391  -1.063 6.731  H201 984 46 
984 H202 2H20 H  0 0 N N N 26.399 14.018 29.654 -0.909 -2.272 6.634  H202 984 47 
984 H211 1H21 H  0 0 N N N 25.360 13.053 31.775 -1.435 -1.500 4.326  H211 984 48 
984 H212 2H21 H  0 0 N N N 24.197 14.287 31.875 0.247  -2.068 4.460  H212 984 49 
984 H311 1H31 H  0 0 N N N 25.203 16.988 27.792 -2.016 -1.284 8.494  H311 984 50 
984 H312 2H31 H  0 0 N N N 26.454 16.917 29.147 -0.605 -0.203 8.583  H312 984 51 
984 H313 3H31 H  0 0 N N N 26.334 15.733 27.735 -2.248 0.479  8.542  H313 984 52 
984 H37  H37  H  0 1 N N N 20.879 10.707 35.024 -0.579 1.510  -1.531 H37  984 53 
984 H40  H40  H  0 1 N N N 17.511 14.241 33.836 -4.102 -1.945 -1.576 H40  984 54 
984 H41  H41  H  0 1 N N N 19.346 13.586 32.151 -2.633 -1.727 0.384  H41  984 55 
984 H47  H47  H  0 1 N N N 19.534 9.377  33.181 2.760  2.094  0.369  H47  984 56 
984 H48  H48  H  0 1 N N N 19.018 6.877  33.471 4.140  2.349  -1.674 H48  984 57 
984 H54  H54  H  0 1 N N N 22.782 4.935  32.246 1.261  -1.571 -3.732 H54  984 58 
984 H55  H55  H  0 1 N N N 22.029 5.269  29.841 3.596  0.001  -4.850 H55  984 59 
984 H561 1H56 H  0 0 N N N 24.783 3.685  30.723 4.016  -2.044 -6.289 H561 984 60 
984 H562 2H56 H  0 0 N N N 24.961 4.558  31.604 2.591  -2.899 -5.489 H562 984 61 
984 H571 1H57 H  0 0 N N N 24.751 6.780  29.489 1.035  -1.071 -6.308 H571 984 62 
984 H572 2H57 H  0 0 N N N 24.564 5.863  28.563 2.460  -0.216 -7.108 H572 984 63 
# 
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 
984 N1  C2   SING Y N 1  
984 N1  C5   SING Y N 2  
984 N1  C6   SING N N 3  
984 C2  N3   DOUB Y N 4  
984 C2  C16  SING N N 5  
984 N3  C4   SING Y N 6  
984 C4  C5   DOUB Y N 7  
984 C4  C35  SING N N 8  
984 C5  C36  SING N N 9  
984 C6  C7   SING N N 10 
984 C6  HC61 SING N N 11 
984 C6  HC62 SING N N 12 
984 C7  C10  SING N N 13 
984 C7  HC71 SING N N 14 
984 C7  HC72 SING N N 15 
984 C10 H101 SING N N 16 
984 C10 H102 SING N N 17 
984 C10 H103 SING N N 18 
984 C16 C17  SING N N 19 
984 C16 C21  SING N N 20 
984 C16 H16  SING N N 21 
984 C17 C18  SING N N 22 
984 C17 H171 SING N N 23 
984 C17 H172 SING N N 24 
984 C18 N19  SING N N 25 
984 C18 H181 SING N N 26 
984 C18 H182 SING N N 27 
984 N19 C20  SING N N 28 
984 N19 C31  SING N N 29 
984 C20 C21  SING N N 30 
984 C20 H201 SING N N 31 
984 C20 H202 SING N N 32 
984 C21 H211 SING N N 33 
984 C21 H212 SING N N 34 
984 C31 H311 SING N N 35 
984 C31 H312 SING N N 36 
984 C31 H313 SING N N 37 
984 C35 C37  DOUB Y N 38 
984 C35 C41  SING Y N 39 
984 C36 C47  DOUB Y N 40 
984 C36 N51  SING Y N 41 
984 C37 C38  SING Y N 42 
984 C37 H37  SING N N 43 
984 C38 C39  DOUB Y N 44 
984 C38 CL45 SING N N 45 
984 C39 C40  SING Y N 46 
984 C39 CL46 SING N N 47 
984 C40 C41  DOUB Y N 48 
984 C40 H40  SING N N 49 
984 C41 H41  SING N N 50 
984 C47 C48  SING Y N 51 
984 C47 H47  SING N N 52 
984 C48 N49  DOUB Y N 53 
984 C48 H48  SING N N 54 
984 N49 C50  SING Y N 55 
984 C50 N51  DOUB Y N 56 
984 C50 N54  SING N N 57 
984 N54 C55  SING N N 58 
984 N54 H54  SING N N 59 
984 C55 C56  SING N N 60 
984 C55 C57  SING N N 61 
984 C55 H55  SING N N 62 
984 C56 C57  SING N N 63 
984 C56 H561 SING N N 64 
984 C56 H562 SING N N 65 
984 C57 H571 SING N N 66 
984 C57 H572 SING N N 67 
# 
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 
984 SMILES           ACDLabs              10.04 Clc1ccc(cc1Cl)c4nc(n(c4c2nc(ncc2)NC3CC3)CCC)C5CCN(C)CC5                                                                                                                                        
984 InChI            InChI                1.02b InChI=1/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)/f/h29H 
984 InChIKey         InChI                1.02b XCTKFTOEAKJMII-PKRZOPRNCW                                                                                                                                                                      
984 SMILES_CANONICAL CACTVS               3.341 CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5                                                                                                                                      
984 SMILES           CACTVS               3.341 CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5                                                                                                                                      
984 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5                                                                                                                                      
984 SMILES           "OpenEye OEToolkits" 1.5.0 CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5                                                                                                                                      
# 
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 
984 "SYSTEMATIC NAME" ACDLabs              10.04 N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine 
984 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine    
# 
