data_8PT # _chem_comp.id 8PT _chem_comp.name "~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-21 _chem_comp.pdbx_modified_date 2017-05-26 _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 407.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PT _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 5N7V _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 8PT C4 C1 C 0 1 Y N N 36.203 43.224 37.906 1.199 2.385 -0.299 C4 8PT 1 8PT C5 C2 C 0 1 Y N N 36.627 42.389 38.906 2.585 2.243 -0.127 C5 8PT 2 8PT C6 C3 C 0 1 Y N N 36.281 42.683 40.179 3.110 0.963 0.067 C6 8PT 3 8PT C8 C4 C 0 1 Y N N 37.343 41.670 36.996 2.080 4.364 -0.406 C8 8PT 4 8PT C2 C5 C 0 1 Y N N 35.108 44.534 39.480 0.970 0.098 -0.086 C2 8PT 5 8PT CAU C6 C 0 1 N N N 38.423 41.477 42.735 5.238 -1.238 -0.914 CAU 8PT 6 8PT CAV C7 C 0 1 N N N 38.029 41.373 44.221 5.796 -2.647 -0.703 CAV 8PT 7 8PT CAW C8 C 0 1 N N N 36.806 40.466 44.545 7.121 -2.562 0.056 CAW 8PT 8 8PT CAX C9 C 0 1 N N N 35.802 40.321 43.393 6.889 -1.896 1.414 CAX 8PT 9 8PT CAY C10 C 0 1 N N N 36.620 39.824 42.262 6.331 -0.488 1.203 CAY 8PT 10 8PT CAK C11 C 0 1 N N N 37.410 40.979 41.656 5.006 -0.572 0.444 CAK 8PT 11 8PT N6 N1 N 0 1 N N N 36.538 42.046 41.331 4.471 0.776 0.242 N6 8PT 12 8PT N1 N2 N 0 1 Y N N 35.540 43.736 40.425 2.276 -0.072 0.080 N1 8PT 13 8PT N7 N3 N 0 1 Y N N 37.331 41.432 38.337 3.113 3.516 -0.200 N7 8PT 14 8PT N9 N4 N 0 1 Y N N 36.639 42.767 36.722 0.959 3.701 -0.459 N9 8PT 15 8PT N3 N5 N 0 1 Y N N 35.436 44.303 38.185 0.431 1.291 -0.273 N3 8PT 16 8PT N2 N6 N 0 1 N N N 34.374 45.538 39.956 0.142 -1.014 -0.064 N2 8PT 17 8PT CAM C12 C 0 1 Y N N 34.192 45.619 41.317 -1.249 -0.852 -0.113 CAM 8PT 18 8PT CAR C13 C 0 1 Y N N 34.264 46.898 41.898 -2.050 -1.877 -0.599 CAR 8PT 19 8PT CAS C14 C 0 1 N N N 34.526 48.039 41.156 -1.423 -3.163 -1.074 CAS 8PT 20 8PT CAQ C15 C 0 1 Y N N 34.079 47.039 43.258 -3.421 -1.718 -0.646 CAQ 8PT 21 8PT CAN C16 C 0 1 Y N N 33.939 44.503 42.139 -1.827 0.331 0.330 CAN 8PT 22 8PT CAO C17 C 0 1 Y N N 33.748 44.665 43.502 -3.197 0.489 0.282 CAO 8PT 23 8PT CAP C18 C 0 1 Y N N 33.820 45.944 44.063 -3.998 -0.534 -0.208 CAP 8PT 24 8PT NAT N7 N 0 1 N N N 33.629 46.149 45.374 -5.388 -0.373 -0.256 NAT 8PT 25 8PT CAZ C19 C 0 1 N N N 32.637 47.160 45.784 -5.783 0.948 0.253 CAZ 8PT 26 8PT CBA C20 C 0 1 N N N 32.684 47.203 47.309 -7.301 1.105 0.127 CBA 8PT 27 8PT OBB O1 O 0 1 N N N 32.451 45.865 47.809 -7.944 0.039 0.831 OBB 8PT 28 8PT CBC C21 C 0 1 N N N 33.563 44.993 47.619 -7.583 -1.262 0.361 CBC 8PT 29 8PT CBD C22 C 0 1 N N N 34.396 45.391 46.392 -6.068 -1.443 0.489 CBD 8PT 30 8PT H1 H1 H 0 1 N N N 37.849 41.059 36.263 2.170 5.436 -0.507 H1 8PT 31 8PT H2 H2 H 0 1 N N N 39.348 40.897 42.604 5.950 -0.648 -1.491 H2 8PT 32 8PT H3 H3 H 0 1 N N N 38.895 40.977 44.771 5.084 -3.237 -0.127 H3 8PT 33 8PT H4 H4 H 0 1 N N N 36.278 40.896 45.409 7.519 -3.565 0.206 H4 8PT 34 8PT H5 H5 H 0 1 N N N 37.179 39.464 44.804 7.833 -1.972 -0.521 H5 8PT 35 8PT H6 H6 H 0 1 N N N 35.346 41.291 43.148 6.177 -2.487 1.991 H6 8PT 36 8PT H7 H7 H 0 1 N N N 35.013 39.599 43.651 7.834 -1.836 1.955 H7 8PT 37 8PT H8 H8 H 0 1 N N N 35.960 39.390 41.496 6.166 -0.014 2.171 H8 8PT 38 8PT H9 H9 H 0 1 N N N 37.317 39.054 42.625 7.043 0.103 0.626 H9 8PT 39 8PT H10 H10 H 0 1 N N N 37.963 40.629 40.772 4.294 -1.163 1.021 H10 8PT 40 8PT H11 H11 H 0 1 N N N 36.829 42.780 41.944 5.071 1.539 0.230 H11 8PT 41 8PT H12 H12 H 0 1 N N N 37.776 40.669 38.805 4.049 3.757 -0.121 H12 8PT 42 8PT H14 H14 H 0 1 N N N 33.967 46.214 39.342 0.525 -1.903 -0.015 H14 8PT 43 8PT H15 H15 H 0 1 N N N 33.579 48.474 40.804 -1.350 -3.861 -0.240 H15 8PT 44 8PT H16 H16 H 0 1 N N N 35.054 48.771 41.784 -2.040 -3.599 -1.860 H16 8PT 45 8PT H17 H17 H 0 1 N N N 35.153 47.778 40.291 -0.427 -2.958 -1.465 H17 8PT 46 8PT H18 H18 H 0 1 N N N 34.137 48.022 43.702 -4.044 -2.515 -1.024 H18 8PT 47 8PT H19 H19 H 0 1 N N N 33.894 43.515 41.704 -1.204 1.126 0.712 H19 8PT 48 8PT H20 H20 H 0 1 N N N 33.545 43.808 44.127 -3.646 1.409 0.627 H20 8PT 49 8PT H21 H21 H 0 1 N N N 32.898 48.143 45.366 -5.493 1.037 1.300 H21 8PT 50 8PT H22 H22 H 0 1 N N N 31.633 46.871 45.441 -5.288 1.726 -0.329 H22 8PT 51 8PT H23 H23 H 0 1 N N N 33.671 47.557 47.641 -7.605 2.060 0.555 H23 8PT 52 8PT H24 H24 H 0 1 N N N 31.905 47.882 47.686 -7.584 1.070 -0.925 H24 8PT 53 8PT H25 H25 H 0 1 N N N 33.191 43.967 47.480 -8.091 -2.019 0.958 H25 8PT 54 8PT H26 H26 H 0 1 N N N 34.203 45.033 48.512 -7.875 -1.366 -0.684 H26 8PT 55 8PT H27 H27 H 0 1 N N N 34.785 44.475 45.924 -5.781 -2.411 0.079 H27 8PT 56 8PT H28 H28 H 0 1 N N N 35.237 46.015 46.730 -5.783 -1.392 1.540 H28 8PT 57 8PT H13 H13 H 0 1 N N N 38.623 42.538 42.526 4.293 -1.298 -1.455 H13 8PT 58 8PT H29 H29 H 0 1 N N N 37.799 42.387 44.579 5.961 -3.121 -1.671 H29 8PT 59 # 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 8PT N9 C8 DOUB Y N 1 8PT N9 C4 SING Y N 2 8PT C8 N7 SING Y N 3 8PT C4 N3 DOUB Y N 4 8PT C4 C5 SING Y N 5 8PT N3 C2 SING Y N 6 8PT N7 C5 SING Y N 7 8PT C5 C6 DOUB Y N 8 8PT C2 N2 SING N N 9 8PT C2 N1 DOUB Y N 10 8PT N2 CAM SING N N 11 8PT C6 N1 SING Y N 12 8PT C6 N6 SING N N 13 8PT CAS CAR SING N N 14 8PT CAM CAR DOUB Y N 15 8PT CAM CAN SING Y N 16 8PT N6 CAK SING N N 17 8PT CAK CAY SING N N 18 8PT CAK CAU SING N N 19 8PT CAR CAQ SING Y N 20 8PT CAN CAO DOUB Y N 21 8PT CAY CAX SING N N 22 8PT CAU CAV SING N N 23 8PT CAQ CAP DOUB Y N 24 8PT CAX CAW SING N N 25 8PT CAO CAP SING Y N 26 8PT CAP NAT SING N N 27 8PT CAV CAW SING N N 28 8PT NAT CAZ SING N N 29 8PT NAT CBD SING N N 30 8PT CAZ CBA SING N N 31 8PT CBD CBC SING N N 32 8PT CBA OBB SING N N 33 8PT CBC OBB SING N N 34 8PT C8 H1 SING N N 35 8PT CAU H2 SING N N 36 8PT CAV H3 SING N N 37 8PT CAW H4 SING N N 38 8PT CAW H5 SING N N 39 8PT CAX H6 SING N N 40 8PT CAX H7 SING N N 41 8PT CAY H8 SING N N 42 8PT CAY H9 SING N N 43 8PT CAK H10 SING N N 44 8PT N6 H11 SING N N 45 8PT N7 H12 SING N N 46 8PT N2 H14 SING N N 47 8PT CAS H15 SING N N 48 8PT CAS H16 SING N N 49 8PT CAS H17 SING N N 50 8PT CAQ H18 SING N N 51 8PT CAN H19 SING N N 52 8PT CAO H20 SING N N 53 8PT CAZ H21 SING N N 54 8PT CAZ H22 SING N N 55 8PT CBA H23 SING N N 56 8PT CBA H24 SING N N 57 8PT CBC H25 SING N N 58 8PT CBC H26 SING N N 59 8PT CBD H27 SING N N 60 8PT CBD H28 SING N N 61 8PT CAU H13 SING N N 62 8PT CAV H29 SING N N 63 # 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 8PT InChI InChI 1.03 "InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)" 8PT InChIKey InChI 1.03 OVJBNYKNHXJGSA-UHFFFAOYSA-N 8PT SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)N5CCOCC5" 8PT SMILES CACTVS 3.385 "Cc1cc(ccc1Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)N5CCOCC5" 8PT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)[nH]cn3)N5CCOCC5" 8PT SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)[nH]cn3)N5CCOCC5" # 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 8PT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8PT "Create component" 2017-02-21 RCSB 8PT "Initial release" 2017-05-31 RCSB #