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 2011-06-04 _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 Y N 8 880 C5 C36 SING Y 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 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" 880 InChI InChI 1.03 "InChI=1S/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)" 880 InChIKey InChI 1.03 UQFRSHRWRKYNDE-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 880 "Create component" 2003-06-16 RCSB 880 "Modify aromatic_flag" 2011-06-04 RCSB 880 "Modify descriptor" 2011-06-04 RCSB #