data_2P5 # _chem_comp.id 2P5 _chem_comp.name "4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H35 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-23 _chem_comp.pdbx_modified_date 2014-03-28 _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 589.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2P5 _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 4NWM _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 2P5 C16 C16 C 0 1 Y N N 11.674 20.887 22.677 -0.405 -0.880 -2.181 C16 2P5 1 2P5 C17 C17 C 0 1 Y N N 10.871 20.877 21.541 0.390 0.179 -1.791 C17 2P5 2 2P5 C20 C20 C 0 1 Y N N 18.084 22.977 20.461 -6.433 -0.016 -0.144 C20 2P5 3 2P5 C24 C24 C 0 1 Y N N 17.730 20.641 19.962 -6.289 -2.413 0.099 C24 2P5 4 2P5 C8 C8 C 0 1 Y N N 4.850 17.302 19.997 3.875 -0.835 1.377 C8 2P5 5 2P5 C10 C10 C 0 1 Y N N 6.780 17.603 21.442 6.148 -0.098 0.999 C10 2P5 6 2P5 C21 C21 C 0 1 Y N N 19.416 22.872 20.064 -7.787 -0.078 0.113 C21 2P5 7 2P5 C23 C23 C 0 1 Y N N 19.067 20.552 19.550 -7.643 -2.461 0.360 C23 2P5 8 2P5 C15 C15 C 0 1 Y N N 13.094 20.863 22.548 -1.738 -0.919 -1.817 C15 2P5 9 2P5 C7 C7 C 0 1 Y N N 5.470 18.073 18.992 3.440 0.467 1.274 C7 2P5 10 2P5 C11 C11 C 0 1 Y N N 7.428 18.353 20.440 5.708 1.202 0.902 C11 2P5 11 2P5 C5 C5 C 0 1 Y N N 8.921 21.786 15.050 1.887 6.560 0.016 C5 2P5 12 2P5 C12 C12 C 0 1 Y N N 11.461 20.825 20.244 -0.149 1.210 -1.023 C12 2P5 13 2P5 C9 C9 C 0 1 Y N N 5.505 17.065 21.201 5.235 -1.128 1.242 C9 2P5 14 2P5 C19 C19 C 0 1 Y N N 17.232 21.863 20.403 -5.674 -1.187 -0.156 C19 2P5 15 2P5 C22 C22 C 0 1 Y N N 19.944 21.656 19.588 -8.391 -1.298 0.365 C22 2P5 16 2P5 C13 C13 C 0 1 Y N N 12.879 20.786 20.091 -1.491 1.169 -0.651 C13 2P5 17 2P5 C3 C3 C 0 1 Y N N 8.820 20.806 16.983 2.258 4.399 0.165 C3 2P5 18 2P5 C6 C6 C 0 1 Y N N 6.752 18.590 19.199 4.353 1.491 1.037 C6 2P5 19 2P5 C14 C14 C 0 1 Y N N 13.672 20.833 21.267 -2.284 0.105 -1.053 C14 2P5 20 2P5 C2 C2 C 0 1 Y N N 10.007 21.575 16.994 1.005 4.630 -0.430 C2 2P5 21 2P5 C4 C4 C 0 1 Y N N 8.538 20.039 18.147 2.681 3.080 0.350 C4 2P5 22 2P5 C1 C1 C 0 1 Y N N 10.538 20.843 19.080 0.704 2.348 -0.602 C1 2P5 23 2P5 C25 C25 C 0 1 N N N 4.859 16.187 22.245 5.705 -2.522 1.357 C25 2P5 24 2P5 C18 C18 C 0 1 N N N 15.770 22.044 20.718 -4.224 -1.128 -0.437 C18 2P5 25 2P5 C27 C27 C 0 1 N N N 4.014 13.944 23.078 7.324 -2.085 -0.435 C27 2P5 26 2P5 C30 C30 C 0 1 N N N 5.176 14.023 20.887 7.083 -4.390 0.562 C30 2P5 27 2P5 C28 C28 C 0 1 N N N 3.006 13.022 22.433 7.279 -2.744 -1.818 C28 2P5 28 2P5 C29 C29 C 0 1 N N N 4.106 13.090 20.367 7.050 -4.938 -0.871 C29 2P5 29 2P5 C26 C26 C 0 1 N N N 13.546 20.628 18.734 -2.079 2.280 0.179 C26 2P5 30 2P5 C32 C32 C 0 1 N N N 22.307 21.220 20.343 -10.557 -2.237 -0.395 C32 2P5 31 2P5 C33 C33 C 0 1 N N N 21.945 22.871 18.529 -10.095 -1.951 2.044 C33 2P5 32 2P5 C34 C34 C 0 1 N N N 21.670 20.515 18.064 -10.457 0.054 0.598 C34 2P5 33 2P5 C31 C31 C 0 1 N N N 21.427 21.569 19.140 -9.869 -1.358 0.652 C31 2P5 34 2P5 N4 N4 N 0 1 Y N N 8.153 20.957 15.779 2.788 5.642 0.434 N4 2P5 35 2P5 N2 N2 N 0 1 Y N N 10.894 21.639 18.037 0.265 3.581 -0.796 N2 2P5 36 2P5 N1 N1 N 0 1 Y N N 9.403 20.036 19.199 1.882 2.094 -0.043 N1 2P5 37 2P5 N3 N3 N 0 1 Y N N 10.077 22.192 15.763 0.843 5.965 -0.490 N3 2P5 38 2P5 N7 N7 N 0 1 N N N 4.662 14.779 22.048 6.665 -2.980 0.529 N7 2P5 39 2P5 N5 N5 N 0 1 N N N 7.347 19.390 18.172 3.909 2.806 0.933 N5 2P5 40 2P5 N6 N6 N 0 1 N N N 15.086 20.894 21.051 -3.632 0.058 -0.682 N6 2P5 41 2P5 O2 O2 O 0 1 N N N 4.535 16.717 23.304 5.227 -3.257 2.200 O2 2P5 42 2P5 O1 O1 O 0 1 N N N 15.215 23.137 20.695 -3.565 -2.149 -0.447 O1 2P5 43 2P5 O3 O3 O 0 1 N N N 3.600 12.241 21.398 7.802 -4.071 -1.724 O3 2P5 44 2P5 H1 H1 H 0 1 N N N 11.222 20.913 23.657 0.014 -1.678 -2.776 H1 2P5 45 2P5 H2 H2 H 0 1 N N N 9.796 20.909 21.642 1.430 0.208 -2.080 H2 2P5 46 2P5 H3 H3 H 0 1 N N N 17.704 23.924 20.816 -5.963 0.937 -0.340 H3 2P5 47 2P5 H4 H4 H 0 1 N N N 17.093 19.769 19.937 -5.707 -3.323 0.091 H4 2P5 48 2P5 H5 H5 H 0 1 N N N 3.864 16.894 19.831 3.166 -1.628 1.565 H5 2P5 49 2P5 H6 H6 H 0 1 N N N 7.263 17.442 22.394 7.200 -0.322 0.895 H6 2P5 50 2P5 H7 H7 H 0 1 N N N 20.056 23.740 20.123 -8.377 0.826 0.119 H7 2P5 51 2P5 H8 H8 H 0 1 N N N 19.439 19.604 19.191 -8.120 -3.410 0.557 H8 2P5 52 2P5 H9 H9 H 0 1 N N N 13.720 20.868 23.428 -2.358 -1.747 -2.129 H9 2P5 53 2P5 H10 H10 H 0 1 N N N 4.954 18.264 18.063 2.389 0.695 1.378 H10 2P5 54 2P5 H11 H11 H 0 1 N N N 8.421 18.744 20.605 6.414 1.999 0.723 H11 2P5 55 2P5 H12 H12 H 0 1 N N N 8.686 22.103 14.045 2.012 7.630 0.094 H12 2P5 56 2P5 H13 H13 H 0 1 N N N 4.778 13.345 23.595 8.361 -1.926 -0.138 H13 2P5 57 2P5 H14 H14 H 0 1 N N N 3.503 14.592 23.805 6.800 -1.129 -0.466 H14 2P5 58 2P5 H15 H15 H 0 1 N N N 6.054 13.436 21.194 6.400 -4.962 1.190 H15 2P5 59 2P5 H16 H16 H 0 1 N N N 5.464 14.727 20.092 8.096 -4.463 0.960 H16 2P5 60 2P5 H17 H17 H 0 1 N N N 2.193 13.626 22.004 6.247 -2.783 -2.168 H17 2P5 61 2P5 H18 H18 H 0 1 N N N 2.597 12.348 23.200 7.880 -2.164 -2.518 H18 2P5 62 2P5 H19 H19 H 0 1 N N N 3.278 13.689 19.960 7.487 -5.936 -0.890 H19 2P5 63 2P5 H20 H20 H 0 1 N N N 4.534 12.466 19.569 6.018 -4.985 -1.219 H20 2P5 64 2P5 H21 H21 H 0 1 N N N 13.750 21.621 18.307 -2.549 3.013 -0.476 H21 2P5 65 2P5 H22 H22 H 0 1 N N N 14.491 20.078 18.852 -2.826 1.869 0.859 H22 2P5 66 2P5 H23 H23 H 0 1 N N N 12.879 20.070 18.060 -1.289 2.761 0.755 H23 2P5 67 2P5 H24 H24 H 0 1 N N N 22.154 21.964 21.138 -11.626 -2.280 -0.187 H24 2P5 68 2P5 H25 H25 H 0 1 N N N 22.036 20.222 20.718 -10.396 -1.814 -1.387 H25 2P5 69 2P5 H26 H26 H 0 1 N N N 23.364 21.223 20.037 -10.138 -3.242 -0.356 H26 2P5 70 2P5 H27 H27 H 0 1 N N N 21.807 23.694 19.246 -11.164 -1.994 2.251 H27 2P5 71 2P5 H28 H28 H 0 1 N N N 23.014 22.765 18.294 -9.676 -2.957 2.083 H28 2P5 72 2P5 H29 H29 H 0 1 N N N 21.387 23.091 17.607 -9.606 -1.325 2.790 H29 2P5 73 2P5 H30 H30 H 0 1 N N N 21.322 19.536 18.424 -9.967 0.680 1.344 H30 2P5 74 2P5 H31 H31 H 0 1 N N N 21.118 20.788 17.153 -10.296 0.477 -0.394 H31 2P5 75 2P5 H32 H32 H 0 1 N N N 22.745 20.462 17.839 -11.526 0.011 0.805 H32 2P5 76 2P5 H33 H33 H 0 1 N N N 7.286 20.539 15.509 3.647 5.825 0.846 H33 2P5 77 2P5 H35 H35 H 0 1 N N N 6.798 19.486 17.342 4.460 3.531 1.267 H35 2P5 78 2P5 H36 H36 H 0 1 N N N 15.611 20.049 21.148 -4.142 0.880 -0.602 H36 2P5 79 # 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 2P5 C5 N3 DOUB Y N 1 2P5 C5 N4 SING Y N 2 2P5 N3 C2 SING Y N 3 2P5 N4 C3 SING Y N 4 2P5 C3 C2 DOUB Y N 5 2P5 C3 C4 SING Y N 6 2P5 C2 N2 SING Y N 7 2P5 N2 C1 DOUB Y N 8 2P5 C34 C31 SING N N 9 2P5 C4 N5 SING N N 10 2P5 C4 N1 DOUB Y N 11 2P5 N5 C6 SING N N 12 2P5 C33 C31 SING N N 13 2P5 C26 C13 SING N N 14 2P5 C7 C6 DOUB Y N 15 2P5 C7 C8 SING Y N 16 2P5 C1 N1 SING Y N 17 2P5 C1 C12 SING N N 18 2P5 C31 C22 SING N N 19 2P5 C31 C32 SING N N 20 2P5 C6 C11 SING Y N 21 2P5 C23 C22 DOUB Y N 22 2P5 C23 C24 SING Y N 23 2P5 C22 C21 SING Y N 24 2P5 C24 C19 DOUB Y N 25 2P5 C8 C9 DOUB Y N 26 2P5 C21 C20 DOUB Y N 27 2P5 C13 C12 DOUB Y N 28 2P5 C13 C14 SING Y N 29 2P5 C12 C17 SING Y N 30 2P5 C29 C30 SING N N 31 2P5 C29 O3 SING N N 32 2P5 C19 C20 SING Y N 33 2P5 C19 C18 SING N N 34 2P5 C11 C10 DOUB Y N 35 2P5 O1 C18 DOUB N N 36 2P5 C18 N6 SING N N 37 2P5 C30 N7 SING N N 38 2P5 N6 C14 SING N N 39 2P5 C9 C10 SING Y N 40 2P5 C9 C25 SING N N 41 2P5 C14 C15 DOUB Y N 42 2P5 O3 C28 SING N N 43 2P5 C17 C16 DOUB Y N 44 2P5 N7 C25 SING N N 45 2P5 N7 C27 SING N N 46 2P5 C25 O2 DOUB N N 47 2P5 C28 C27 SING N N 48 2P5 C15 C16 SING Y N 49 2P5 C16 H1 SING N N 50 2P5 C17 H2 SING N N 51 2P5 C20 H3 SING N N 52 2P5 C24 H4 SING N N 53 2P5 C8 H5 SING N N 54 2P5 C10 H6 SING N N 55 2P5 C21 H7 SING N N 56 2P5 C23 H8 SING N N 57 2P5 C15 H9 SING N N 58 2P5 C7 H10 SING N N 59 2P5 C11 H11 SING N N 60 2P5 C5 H12 SING N N 61 2P5 C27 H13 SING N N 62 2P5 C27 H14 SING N N 63 2P5 C30 H15 SING N N 64 2P5 C30 H16 SING N N 65 2P5 C28 H17 SING N N 66 2P5 C28 H18 SING N N 67 2P5 C29 H19 SING N N 68 2P5 C29 H20 SING N N 69 2P5 C26 H21 SING N N 70 2P5 C26 H22 SING N N 71 2P5 C26 H23 SING N N 72 2P5 C32 H24 SING N N 73 2P5 C32 H25 SING N N 74 2P5 C32 H26 SING N N 75 2P5 C33 H27 SING N N 76 2P5 C33 H28 SING N N 77 2P5 C33 H29 SING N N 78 2P5 C34 H30 SING N N 79 2P5 C34 H31 SING N N 80 2P5 C34 H32 SING N N 81 2P5 N4 H33 SING N N 82 2P5 N5 H35 SING N N 83 2P5 N6 H36 SING N N 84 # 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 2P5 SMILES ACDLabs 12.01 "O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6" 2P5 InChI InChI 1.03 "InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)" 2P5 InChIKey InChI 1.03 IGXJXMLDIIGDNE-UHFFFAOYSA-N 2P5 SMILES_CANONICAL CACTVS 3.385 "Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3" 2P5 SMILES CACTVS 3.385 "Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3" 2P5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4" 2P5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4" # 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 2P5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide" 2P5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-tert-butyl-N-[2-methyl-3-[6-[(4-morpholin-4-ylcarbonylphenyl)amino]-7H-purin-2-yl]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2P5 "Create component" 2013-12-23 RCSB 2P5 "Initial release" 2014-04-02 RCSB #