data_880
# 
_chem_comp.id                                    880 
_chem_comp.name                                  CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-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                               "C27 H34 Cl2 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-16 
_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                        513.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     880 
_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        1PMQ 
_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 
880 N1   N1   N  0 1 Y N N 22.340 10.966 30.802 1.177  0.330  2.714  N1   880 1  
880 C2   C2   C  0 1 Y N N 22.396 12.325 30.666 0.200  0.063  3.603  C2   880 2  
880 N3   N3   N  0 1 Y N N 21.484 12.970 31.452 -0.925 -0.126 2.972  N3   880 3  
880 C4   C4   C  0 1 Y N N 20.697 12.015 32.195 -0.728 0.008  1.649  C4   880 4  
880 C5   C5   C  0 1 Y N N 21.238 10.678 31.809 0.609  0.307  1.459  C5   880 5  
880 C6   C6   C  0 1 N N N 23.220 10.030 30.033 2.583  0.601  3.024  C6   880 6  
880 C7   C7   C  0 1 N N N 24.560 9.622  30.678 3.366  -0.712 3.032  C7   880 7  
880 C10  C10  C  0 1 N N N 24.802 10.239 32.043 4.835  -0.429 3.357  C10  880 8  
880 C16  C16  C  0 1 N N N 23.142 13.122 29.941 0.380  -0.005 5.098  C16  880 9  
880 C17  C17  C  0 1 N N N 22.379 13.883 28.793 -0.514 1.040  5.771  C17  880 10 
880 C18  C18  C  0 1 N N N 23.333 14.818 27.940 -0.411 0.887  7.290  C18  880 11 
880 N19  N19  N  0 1 N N N 24.089 15.765 28.800 -0.879 -0.444 7.688  N19  880 12 
880 C20  C20  C  0 1 N N N 24.872 15.121 29.896 0.059  -1.422 7.127  C20  880 13 
880 C21  C21  C  0 1 N N N 23.976 14.164 30.805 -0.017 -1.396 5.599  C21  880 14 
880 C35  C35  C  0 1 Y N N 19.632 12.414 33.143 -1.756 -0.130 0.590  C35  880 15 
880 C36  C36  C  0 1 Y N N 20.957 9.172  32.077 1.290  0.543  0.173  C36  880 16 
880 C37  C37  C  0 1 Y N N 19.627 11.813 34.430 -1.763 0.744  -0.495 C37  880 17 
880 C38  C38  C  0 1 Y N N 18.645 12.139 35.372 -2.719 0.606  -1.482 C38  880 18 
880 C39  C39  C  0 1 Y N N 17.613 13.057 35.081 -3.677 -0.390 -1.387 C39  880 19 
880 C40  C40  C  0 1 Y N N 17.574 13.714 33.779 -3.676 -1.257 -0.308 C40  880 20 
880 C41  C41  C  0 1 Y N N 18.610 13.370 32.801 -2.722 -1.131 0.680  C41  880 21 
880 CL45 CL45 CL 0 0 N N N 18.770 11.374 36.854 -2.727 1.689  -2.838 CL45 880 22 
880 CL46 CL46 CL 0 0 N N N 16.425 13.417 36.256 -4.881 -0.553 -2.627 CL46 880 23 
880 C47  C47  C  0 1 Y N N 19.665 8.855  32.596 2.259  1.549  0.055  C47  880 24 
880 C48  C48  C  0 1 Y N N 19.386 7.477  32.779 2.870  1.732  -1.169 C48  880 25 
880 N49  N49  N  0 1 Y N N 20.298 6.496  32.512 2.526  0.959  -2.188 N49  880 26 
880 C50  C50  C  0 1 Y N N 21.476 6.892  32.000 1.606  0.015  -2.050 C50  880 27 
880 N51  N51  N  0 1 Y N N 21.801 8.166  31.698 0.998  -0.199 -0.894 N51  880 28 
880 N54  N54  N  0 1 N N N 22.450 5.970  31.793 1.277  -0.770 -3.141 N54  880 29 
880 C55  C55  C  0 1 N N N 23.120 5.574  30.587 1.943  -0.552 -4.428 C55  880 30 
880 C56  C56  C  0 1 N N N 23.262 6.512  29.361 2.017  -1.875 -5.194 C56  880 31 
880 C57  C57  C  0 1 N N N 24.450 6.148  28.419 2.712  -1.647 -6.538 C57  880 32 
880 C58  C58  C  0 1 N N N 25.705 5.683  29.093 1.918  -0.627 -7.356 C58  880 33 
880 C59  C59  C  0 1 N N N 25.502 4.646  30.138 1.845  0.694  -6.590 C59  880 34 
880 C60  C60  C  0 1 N N N 24.491 5.119  31.244 1.149  0.467  -5.246 C60  880 35 
880 H061 1H06 H  0 0 N N N 23.412 10.453 29.020 2.654  1.073  4.005  H061 880 36 
880 H062 2H06 H  0 0 N N N 22.643 9.113  29.770 3.000  1.268  2.270  H062 880 37 
880 H071 1H07 H  0 0 N N N 25.409 9.846  29.991 3.295  -1.183 2.052  H071 880 38 
880 H072 2H07 H  0 0 N N N 24.647 8.512  30.730 2.950  -1.379 3.787  H072 880 39 
880 H101 1H10 H  0 0 N N N 23.953 10.015 32.730 5.393  -1.365 3.363  H101 880 40 
880 H102 2H10 H  0 0 N N N 25.771 9.944  32.509 5.251  0.237  2.602  H102 880 41 
880 H103 3H10 H  0 0 N N N 24.715 11.349 31.992 4.906  0.042  4.337  H103 880 42 
880 H16  H16  H  0 1 N N N 23.849 12.413 29.450 1.423  0.190  5.349  H16  880 43 
880 H171 1H17 H  0 0 N N N 21.515 14.458 29.200 -0.187 2.039  5.483  H171 880 44 
880 H172 2H17 H  0 0 N N N 21.828 13.169 28.137 -1.547 0.890  5.459  H172 880 45 
880 H181 1H18 H  0 0 N N N 22.768 15.355 27.143 0.626  1.013  7.597  H181 880 46 
880 H182 2H18 H  0 0 N N N 24.018 14.219 27.295 -1.026 1.647  7.773  H182 880 47 
880 H19  H19  H  0 1 N N N 23.463 16.474 29.181 -0.787 -0.496 8.691  H19  880 48 
880 H201 1H20 H  0 0 N N N 25.399 15.884 30.515 1.072  -1.174 7.443  H201 880 49 
880 H202 2H20 H  0 0 N N N 25.757 14.577 29.491 -0.198 -2.418 7.486  H202 880 50 
880 H211 1H21 H  0 0 N N N 24.593 13.646 31.576 -1.036 -1.620 5.282  H211 880 51 
880 H212 2H21 H  0 0 N N N 23.311 14.754 31.478 0.664  -2.141 5.188  H212 880 52 
880 H37  H37  H  0 1 N N N 20.402 11.078 34.704 -1.017 1.521  -0.569 H37  880 53 
880 H40  H40  H  0 1 N N N 16.786 14.448 33.541 -4.425 -2.032 -0.239 H40  880 54 
880 H41  H41  H  0 1 N N N 18.621 13.834 31.800 -2.723 -1.808 1.521  H41  880 55 
880 H47  H47  H  0 1 N N N 18.923 9.633  32.842 2.522  2.166  0.901  H47  880 56 
880 H48  H48  H  0 1 N N N 18.401 7.149  33.151 3.621  2.498  -1.295 H48  880 57 
880 H54  H54  H  0 1 N N N 22.078 5.104  32.182 0.606  -1.465 -3.054 H54  880 58 
880 H55  H55  H  0 1 N N N 22.513 4.836  30.012 2.951  -0.175 -4.256 H55  880 59 
880 H561 1H56 H  0 0 N N N 23.333 7.576  29.688 2.582  -2.602 -4.610 H561 880 60 
880 H562 2H56 H  0 0 N N N 22.307 6.555  28.788 1.009  -2.252 -5.365 H562 880 61 
880 H571 1H57 H  0 0 N N N 24.678 7.009  27.748 3.720  -1.270 -6.366 H571 880 62 
880 H572 2H57 H  0 0 N N N 24.120 5.391  27.670 2.765  -2.590 -7.083 H572 880 63 
880 H581 1H58 H  0 0 N N N 26.263 6.552  29.514 2.414  -0.465 -8.314 H581 880 64 
880 H582 2H58 H  0 0 N N N 26.443 5.329  28.335 0.910  -1.005 -7.528 H582 880 65 
880 H591 1H59 H  0 0 N N N 26.472 4.326  30.586 2.853  1.071  -6.419 H591 880 66 
880 H592 2H59 H  0 0 N N N 25.187 3.675  29.690 1.279  1.421  -7.174 H592 880 67 
880 H601 1H60 H  0 0 N N N 24.337 4.339  32.026 0.141  0.089  -5.418 H601 880 68 
880 H602 2H60 H  0 0 N N N 24.926 5.917  31.889 1.097  1.409  -4.701 H602 880 69 
# 
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 
880 N1  C2   SING Y N 1  
880 N1  C5   SING Y N 2  
880 N1  C6   SING N N 3  
880 C2  N3   DOUB Y N 4  
880 C2  C16  SING N N 5  
880 N3  C4   SING Y N 6  
880 C4  C5   DOUB Y N 7  
880 C4  C35  SING N N 8  
880 C5  C36  SING N N 9  
880 C6  C7   SING N N 10 
880 C6  H061 SING N N 11 
880 C6  H062 SING N N 12 
880 C7  C10  SING N N 13 
880 C7  H071 SING N N 14 
880 C7  H072 SING N N 15 
880 C10 H101 SING N N 16 
880 C10 H102 SING N N 17 
880 C10 H103 SING N N 18 
880 C16 C17  SING N N 19 
880 C16 C21  SING N N 20 
880 C16 H16  SING N N 21 
880 C17 C18  SING N N 22 
880 C17 H171 SING N N 23 
880 C17 H172 SING N N 24 
880 C18 N19  SING N N 25 
880 C18 H181 SING N N 26 
880 C18 H182 SING N N 27 
880 N19 C20  SING N N 28 
880 N19 H19  SING N N 29 
880 C20 C21  SING N N 30 
880 C20 H201 SING N N 31 
880 C20 H202 SING N N 32 
880 C21 H211 SING N N 33 
880 C21 H212 SING N N 34 
880 C35 C37  DOUB Y N 35 
880 C35 C41  SING Y N 36 
880 C36 C47  DOUB Y N 37 
880 C36 N51  SING Y N 38 
880 C37 C38  SING Y N 39 
880 C37 H37  SING N N 40 
880 C38 C39  DOUB Y N 41 
880 C38 CL45 SING N N 42 
880 C39 C40  SING Y N 43 
880 C39 CL46 SING N N 44 
880 C40 C41  DOUB Y N 45 
880 C40 H40  SING N N 46 
880 C41 H41  SING N N 47 
880 C47 C48  SING Y N 48 
880 C47 H47  SING N N 49 
880 C48 N49  DOUB Y N 50 
880 C48 H48  SING N N 51 
880 N49 C50  SING Y N 52 
880 C50 N51  DOUB Y N 53 
880 C50 N54  SING N N 54 
880 N54 C55  SING N N 55 
880 N54 H54  SING N N 56 
880 C55 C56  SING N N 57 
880 C55 C60  SING N N 58 
880 C55 H55  SING N N 59 
880 C56 C57  SING N N 60 
880 C56 H561 SING N N 61 
880 C56 H562 SING N N 62 
880 C57 C58  SING N N 63 
880 C57 H571 SING N N 64 
880 C57 H572 SING N N 65 
880 C58 C59  SING N N 66 
880 C58 H581 SING N N 67 
880 C58 H582 SING N N 68 
880 C59 C60  SING N N 69 
880 C59 H591 SING N N 70 
880 C59 H592 SING N N 71 
880 C60 H601 SING N N 72 
880 C60 H602 SING N N 73 
# 
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 
880 SMILES           ACDLabs              10.04 Clc5ccc(c1nc(n(c1c2nc(ncc2)NC3CCCCC3)CCC)C4CCNCC4)cc5Cl                                                                                                                                                  
880 InChI            InChI                1.02b InChI=1/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)/f/h32H 
880 InChIKey         InChI                1.02b UQFRSHRWRKYNDE-OKPOJWAQCQ                                                                                                                                                                                
880 SMILES_CANONICAL CACTVS               3.341 CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5                                                                                                                                                
880 SMILES           CACTVS               3.341 CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5                                                                                                                                                
880 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CCCCC5                                                                                                                                                
880 SMILES           "OpenEye OEToolkits" 1.5.0 CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CCCCC5                                                                                                                                                
# 
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 
880 "SYSTEMATIC NAME" ACDLabs              10.04 N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine 
880 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propyl-imidazol-4-yl]pyrimidin-2-amine    
# 
