data_0WR # _chem_comp.id 0WR _chem_comp.name "2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-31 _chem_comp.pdbx_modified_date 2012-08-17 _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 533.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4GB9 _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 0WR C1 C1 C 0 1 N N N 9.055 -2.952 16.655 -7.130 2.286 -2.152 C1 0WR 1 0WR N1 N1 N 0 1 N N N 13.426 -1.425 18.906 -4.102 -0.456 0.982 N1 0WR 2 0WR O1 O1 O 0 1 N N N 15.103 -8.229 22.200 2.355 -5.559 -0.086 O1 0WR 3 0WR C2 C2 C 0 1 N N N 9.310 -2.392 18.051 -7.260 0.877 -1.571 C2 0WR 4 0WR N2 N2 N 0 1 Y N N 15.475 -3.440 19.757 -1.026 -1.513 1.048 N2 0WR 5 0WR O2 O2 O 0 1 N N N 9.242 -3.429 18.954 -8.621 0.635 -1.207 O2 0WR 6 0WR C3 C3 C 0 1 N N N 8.231 -1.355 18.393 -6.822 -0.150 -2.617 C3 0WR 7 0WR N3 N3 N 0 1 Y N N 17.070 -2.003 19.131 -1.031 0.611 1.550 N3 0WR 8 0WR C4 C4 C 0 1 N N N 10.707 -1.658 18.106 -6.372 0.752 -0.331 C4 0WR 9 0WR N4 N4 N 0 1 Y N N 18.975 -3.733 19.056 1.287 1.056 0.743 N4 0WR 10 0WR C5 C5 C 0 1 N N N 11.057 -1.292 19.500 -6.404 -0.691 0.179 C5 0WR 11 0WR N5 N5 N 0 1 Y N N 18.346 -5.943 19.619 2.381 -0.797 -0.122 N5 0WR 12 0WR C6 C6 C 0 1 N N N 12.395 -0.649 19.570 -5.467 -0.823 1.381 C6 0WR 13 0WR N6 N6 N 0 1 N N N 16.148 -6.597 20.244 1.382 -2.929 -0.230 N6 0WR 14 0WR C7 C7 C 0 1 N N N 13.068 -1.780 17.542 -4.037 0.940 0.533 C7 0WR 15 0WR C8 C8 C 0 1 N N N 11.726 -2.438 17.472 -4.932 1.125 -0.695 C8 0WR 16 0WR C9 C9 C 0 1 N N N 14.754 -0.940 19.439 -3.150 -0.703 2.073 C9 0WR 17 0WR C10 C10 C 0 1 Y N N 15.767 -2.102 19.435 -1.742 -0.552 1.556 C10 0WR 18 0WR C11 C11 C 0 1 Y N N 16.672 -4.182 19.644 0.186 -1.029 0.686 C11 0WR 19 0WR C12 C12 C 0 1 Y N N 17.666 -3.294 19.259 0.197 0.340 1.003 C12 0WR 20 0WR C13 C13 C 0 1 N N N 17.824 -0.855 18.735 -1.494 1.913 2.037 C13 0WR 21 0WR C14 C14 C 0 1 Y N N 19.279 -5.024 19.246 2.347 0.491 0.192 C14 0WR 22 0WR C15 C15 C 0 1 Y N N 17.055 -5.563 19.837 1.337 -1.587 0.102 C15 0WR 23 0WR C16 C16 C 0 1 N N N 14.820 -6.415 20.678 1.097 -3.771 0.940 C16 0WR 24 0WR C17 C17 C 0 1 N N N 14.595 -6.932 22.060 1.097 -5.242 0.516 C17 0WR 25 0WR C18 C18 C 0 1 N N N 16.482 -8.278 21.923 2.664 -4.758 -1.230 C18 0WR 26 0WR C19 C19 C 0 1 N N N 16.728 -7.855 20.518 2.680 -3.282 -0.823 C19 0WR 27 0WR N7 N7 N 0 1 Y N N 20.597 -5.458 19.004 3.469 1.275 -0.065 N7 0WR 28 0WR C20 C20 C 0 1 Y N N 21.225 -6.516 19.644 4.696 0.830 -0.536 C20 0WR 29 0WR C21 C21 C 0 1 Y N N 20.840 -7.396 20.642 5.197 -0.414 -0.884 C21 0WR 30 0WR C22 C22 C 0 1 Y N N 21.726 -8.361 21.072 6.497 -0.531 -1.333 C22 0WR 31 0WR C23 C23 C 0 1 Y N N 22.992 -8.455 20.516 7.307 0.590 -1.437 C23 0WR 32 0WR C24 C24 C 0 1 Y N N 23.391 -7.590 19.523 6.825 1.834 -1.094 C24 0WR 33 0WR C25 C25 C 0 1 Y N N 22.507 -6.604 19.079 5.512 1.969 -0.640 C25 0WR 34 0WR N8 N8 N 0 1 Y N N 22.601 -5.629 18.139 4.768 3.033 -0.238 N8 0WR 35 0WR C26 C26 C 0 1 Y N N 21.483 -4.953 18.086 3.566 2.632 0.095 C26 0WR 36 0WR N9 N9 N 0 1 N N N 21.240 -3.888 17.242 2.555 3.451 0.548 N9 0WR 37 0WR C27 C27 C 0 1 N N N 20.150 -4.176 16.297 2.988 4.225 1.719 C27 0WR 38 0WR C28 C28 C 0 1 N N N 22.457 -3.457 16.542 2.077 4.338 -0.521 C28 0WR 39 0WR H1 H1 H 0 1 N N N 8.079 -3.459 16.635 -6.092 2.470 -2.430 H1 0WR 40 0WR H2 H2 H 0 1 N N N 9.056 -2.130 15.924 -7.763 2.374 -3.035 H2 0WR 41 0WR H3 H3 H 0 1 N N N 9.847 -3.671 16.398 -7.442 3.017 -1.407 H3 0WR 42 0WR H5 H5 H 0 1 N N N 9.399 -3.097 19.830 -8.778 -0.241 -0.830 H5 0WR 43 0WR H6 H6 H 0 1 N N N 8.415 -0.952 19.400 -5.784 0.034 -2.895 H6 0WR 44 0WR H7 H7 H 0 1 N N N 8.263 -0.537 17.659 -6.915 -1.154 -2.203 H7 0WR 45 0WR H8 H8 H 0 1 N N N 7.241 -1.834 18.366 -7.455 -0.061 -3.500 H8 0WR 46 0WR H9 H9 H 0 1 N N N 10.589 -0.723 17.539 -6.737 1.422 0.447 H9 0WR 47 0WR H10 H10 H 0 1 N N N 10.302 -0.592 19.887 -7.420 -0.948 0.480 H10 0WR 48 0WR H11 H11 H 0 1 N N N 11.064 -2.202 20.118 -6.077 -1.364 -0.613 H11 0WR 49 0WR H12 H12 H 0 1 N N N 12.672 -0.528 20.628 -5.476 -1.852 1.738 H12 0WR 50 0WR H13 H13 H 0 1 N N N 12.336 0.340 19.091 -5.802 -0.159 2.178 H13 0WR 51 0WR H14 H14 H 0 1 N N N 13.825 -2.472 17.144 -4.379 1.596 1.334 H14 0WR 52 0WR H15 H15 H 0 1 N N N 13.049 -0.866 16.930 -3.008 1.191 0.273 H15 0WR 53 0WR H16 H16 H 0 1 N N N 11.456 -2.581 16.415 -4.581 0.480 -1.501 H16 0WR 54 0WR H17 H17 H 0 1 N N N 11.785 -3.417 17.971 -4.895 2.165 -1.019 H17 0WR 55 0WR H18 H18 H 0 1 N N N 15.129 -0.125 18.802 -3.321 0.016 2.875 H18 0WR 56 0WR H19 H19 H 0 1 N N N 14.623 -0.571 20.467 -3.290 -1.714 2.456 H19 0WR 57 0WR H20 H20 H 0 1 N N N 17.164 0.025 18.704 -1.976 2.455 1.224 H20 0WR 58 0WR H21 H21 H 0 1 N N N 18.633 -0.680 19.459 -2.208 1.765 2.848 H21 0WR 59 0WR H22 H22 H 0 1 N N N 18.255 -1.026 17.737 -0.643 2.488 2.403 H22 0WR 60 0WR H23 H23 H 0 1 N N N 14.587 -5.340 20.661 1.863 -3.611 1.699 H23 0WR 61 0WR H24 H24 H 0 1 N N N 14.147 -6.946 19.989 0.120 -3.510 1.347 H24 0WR 62 0WR H25 H25 H 0 1 N N N 15.099 -6.269 22.778 0.296 -5.414 -0.203 H25 0WR 63 0WR H26 H26 H 0 1 N N N 13.515 -6.944 22.268 0.943 -5.874 1.391 H26 0WR 64 0WR H27 H27 H 0 1 N N N 16.847 -9.306 22.064 3.644 -5.039 -1.617 H27 0WR 65 0WR H28 H28 H 0 1 N N N 17.016 -7.602 22.607 1.909 -4.916 -2.000 H28 0WR 66 0WR H29 H29 H 0 1 N N N 16.294 -8.604 19.839 2.859 -2.664 -1.703 H29 0WR 67 0WR H30 H30 H 0 1 N N N 17.813 -7.792 20.349 3.471 -3.114 -0.093 H30 0WR 68 0WR H31 H31 H 0 1 N N N 19.855 -7.327 21.079 4.571 -1.291 -0.805 H31 0WR 69 0WR H32 H32 H 0 1 N N N 21.431 -9.050 21.849 6.887 -1.501 -1.604 H32 0WR 70 0WR H33 H33 H 0 1 N N N 23.673 -9.216 20.866 8.323 0.486 -1.788 H33 0WR 71 0WR H34 H34 H 0 1 N N N 24.378 -7.673 19.091 7.462 2.703 -1.177 H34 0WR 72 0WR H35 H35 H 0 1 N N N 19.256 -4.495 16.853 3.844 4.843 1.450 H35 0WR 73 0WR H36 H36 H 0 1 N N N 19.917 -3.270 15.719 2.171 4.862 2.056 H36 0WR 74 0WR H37 H37 H 0 1 N N N 20.461 -4.978 15.612 3.271 3.542 2.521 H37 0WR 75 0WR H38 H38 H 0 1 N N N 23.249 -3.251 17.276 1.619 3.742 -1.311 H38 0WR 76 0WR H39 H39 H 0 1 N N N 22.788 -4.253 15.859 1.340 5.032 -0.116 H39 0WR 77 0WR H40 H40 H 0 1 N N N 22.245 -2.544 15.966 2.917 4.900 -0.930 H40 0WR 78 # 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 0WR C27 N9 SING N N 1 0WR C28 N9 SING N N 2 0WR C1 C2 SING N N 3 0WR N9 C26 SING N N 4 0WR C8 C7 SING N N 5 0WR C8 C4 SING N N 6 0WR C7 N1 SING N N 7 0WR C2 C4 SING N N 8 0WR C2 C3 SING N N 9 0WR C2 O2 SING N N 10 0WR C26 N8 DOUB Y N 11 0WR C26 N7 SING Y N 12 0WR C4 C5 SING N N 13 0WR N8 C25 SING Y N 14 0WR C13 N3 SING N N 15 0WR N1 C9 SING N N 16 0WR N1 C6 SING N N 17 0WR N7 C14 SING N N 18 0WR N7 C20 SING Y N 19 0WR N4 C14 DOUB Y N 20 0WR N4 C12 SING Y N 21 0WR C25 C24 DOUB Y N 22 0WR C25 C20 SING Y N 23 0WR N3 C12 SING Y N 24 0WR N3 C10 SING Y N 25 0WR C14 N5 SING Y N 26 0WR C12 C11 DOUB Y N 27 0WR C10 C9 SING N N 28 0WR C10 N2 DOUB Y N 29 0WR C5 C6 SING N N 30 0WR C24 C23 SING Y N 31 0WR N5 C15 DOUB Y N 32 0WR C20 C21 DOUB Y N 33 0WR C11 N2 SING Y N 34 0WR C11 C15 SING Y N 35 0WR C15 N6 SING N N 36 0WR N6 C19 SING N N 37 0WR N6 C16 SING N N 38 0WR C23 C22 DOUB Y N 39 0WR C19 C18 SING N N 40 0WR C21 C22 SING Y N 41 0WR C16 C17 SING N N 42 0WR C18 O1 SING N N 43 0WR C17 O1 SING N N 44 0WR C1 H1 SING N N 45 0WR C1 H2 SING N N 46 0WR C1 H3 SING N N 47 0WR O2 H5 SING N N 48 0WR C3 H6 SING N N 49 0WR C3 H7 SING N N 50 0WR C3 H8 SING N N 51 0WR C4 H9 SING N N 52 0WR C5 H10 SING N N 53 0WR C5 H11 SING N N 54 0WR C6 H12 SING N N 55 0WR C6 H13 SING N N 56 0WR C7 H14 SING N N 57 0WR C7 H15 SING N N 58 0WR C8 H16 SING N N 59 0WR C8 H17 SING N N 60 0WR C9 H18 SING N N 61 0WR C9 H19 SING N N 62 0WR C13 H20 SING N N 63 0WR C13 H21 SING N N 64 0WR C13 H22 SING N N 65 0WR C16 H23 SING N N 66 0WR C16 H24 SING N N 67 0WR C17 H25 SING N N 68 0WR C17 H26 SING N N 69 0WR C18 H27 SING N N 70 0WR C18 H28 SING N N 71 0WR C19 H29 SING N N 72 0WR C19 H30 SING N N 73 0WR C21 H31 SING N N 74 0WR C22 H32 SING N N 75 0WR C23 H33 SING N N 76 0WR C24 H34 SING N N 77 0WR C27 H35 SING N N 78 0WR C27 H36 SING N N 79 0WR C27 H37 SING N N 80 0WR C28 H38 SING N N 81 0WR C28 H39 SING N N 82 0WR C28 H40 SING N N 83 # 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 0WR SMILES ACDLabs 12.01 "n3c(nc1c(nc(n1C)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C" 0WR InChI InChI 1.03 "InChI=1S/C28H39N9O2/c1-28(2,38)19-10-12-35(13-11-19)18-22-30-23-24(34(22)5)31-26(32-25(23)36-14-16-39-17-15-36)37-21-9-7-6-8-20(21)29-27(37)33(3)4/h6-9,19,38H,10-18H2,1-5H3" 0WR InChIKey InChI 1.03 SUPBDTZKRDSWGT-UHFFFAOYSA-N 0WR SMILES_CANONICAL CACTVS 3.370 "CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3" 0WR SMILES CACTVS 3.370 "CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3" 0WR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C1CCN(CC1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6nc5N(C)C)O" 0WR SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C1CCN(CC1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6nc5N(C)C)O" # 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 0WR "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol" 0WR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[1-[[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-yl-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WR "Create component" 2012-07-31 RCSB #