data_90P # _chem_comp.id 90P _chem_comp.name "N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H37 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2018-03-16 _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 427.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90P _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5V9J _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 90P C4 C1 C 0 1 Y N N -1.890 -18.458 -4.325 1.043 0.980 0.095 C4 90P 1 90P C5 C2 C 0 1 Y N N -1.416 -20.193 -2.886 -0.608 -0.644 0.142 C5 90P 2 90P C6 C3 C 0 1 N N N -3.264 -21.116 -1.455 -2.967 0.047 0.296 C6 90P 3 90P N1 N1 N 0 1 Y N N -2.279 -19.313 -3.369 -0.238 0.629 0.158 N1 90P 4 90P C7 C4 C 0 1 N N N -3.249 -21.726 -0.056 -4.221 -0.527 0.962 C7 90P 5 90P C8 C5 C 0 1 N N N -4.665 -22.004 0.427 -5.311 0.547 0.998 C8 90P 6 90P N2 N2 N 0 1 N N N -1.894 -21.067 -1.981 -1.940 -0.994 0.207 N2 90P 7 90P C9 C6 C 0 1 N N N -6.687 -23.280 0.048 -6.754 1.911 -0.387 C9 90P 8 90P C10 C7 C 0 1 N N N -5.504 -22.217 -1.785 -4.440 1.579 -1.015 C10 90P 9 90P C11 C8 C 0 1 N N N -4.132 -21.929 -2.406 -3.325 0.536 -1.110 C11 90P 10 90P C12 C9 C 0 1 Y N N -0.053 -20.239 -3.361 0.400 -1.636 0.067 C12 90P 11 90P N3 N3 N 0 1 N N N -5.366 -22.889 -0.496 -5.617 0.981 -0.371 N3 90P 12 90P C13 C10 C 0 1 Y N N 0.939 -21.123 -2.894 0.092 -3.002 0.055 C13 90P 13 90P C14 C11 C 0 1 Y N N 2.185 -21.137 -3.439 1.099 -3.921 -0.029 C14 90P 14 90P C15 C12 C 0 1 N N N 2.911 -22.987 -2.083 -0.584 -5.601 0.038 C15 90P 15 90P N4 N4 N 0 1 N N N -2.802 -17.519 -4.709 1.363 2.327 0.116 N4 90P 16 90P C16 C13 C 0 1 N N N -4.177 -17.560 -4.209 0.300 3.331 0.206 C16 90P 17 90P C17 C14 C 0 1 N N N -2.438 -16.301 -5.492 2.764 2.747 0.049 C17 90P 18 90P C22 C15 C 0 1 N N N -3.412 -15.990 -6.615 2.976 3.621 -1.190 C22 90P 19 90P C21 C16 C 0 1 N N N -2.873 -14.847 -7.471 4.439 4.060 -1.260 C21 90P 20 90P C20 C17 C 0 1 N N N -2.667 -13.599 -6.633 4.793 4.861 -0.005 C20 90P 21 90P C19 C18 C 0 1 N N N -1.772 -13.887 -5.438 4.582 3.987 1.233 C19 90P 22 90P C18 C19 C 0 1 N N N -2.289 -15.067 -4.618 3.118 3.548 1.304 C18 90P 23 90P N N5 N 0 1 Y N N -0.648 -18.429 -4.892 2.021 0.099 0.019 N 90P 24 90P C3 C20 C 0 1 Y N N 0.270 -19.329 -4.400 1.751 -1.216 0.002 C3 90P 25 90P C2 C21 C 0 1 Y N N 1.571 -19.359 -4.958 2.767 -2.176 -0.079 C2 90P 26 90P O1 O1 O 0 1 N N N 3.196 -21.979 -3.059 0.798 -5.248 -0.040 O1 90P 27 90P C1 C22 C 0 1 Y N N 2.510 -20.240 -4.491 2.438 -3.513 -0.094 C1 90P 28 90P O O2 O 0 1 N N N 3.788 -20.362 -4.972 3.422 -4.447 -0.172 O 90P 29 90P C C23 C 0 1 N N N 4.294 -19.323 -5.810 4.767 -3.969 -0.235 C 90P 30 90P H1 H1 H 0 1 N N N -3.669 -20.095 -1.391 -2.591 0.881 0.887 H1 90P 31 90P H2 H2 H 0 1 N N N -2.684 -22.670 -0.080 -4.576 -1.386 0.391 H2 90P 32 90P H3 H3 H 0 1 N N N -2.762 -21.025 0.638 -3.983 -0.838 1.979 H3 90P 33 90P H4 H4 H 0 1 N N N -5.213 -21.053 0.501 -6.210 0.137 1.458 H4 90P 34 90P H5 H5 H 0 1 N N N -4.621 -22.479 1.418 -4.961 1.400 1.579 H5 90P 35 90P H6 H6 H 0 1 N N N -1.737 -21.969 -2.383 -2.197 -1.929 0.195 H6 90P 36 90P H7 H7 H 0 1 N N N -7.481 -23.626 -0.630 -6.556 2.739 0.294 H7 90P 37 90P H8 H8 H 0 1 N N N -6.749 -23.832 0.997 -6.895 2.296 -1.397 H8 90P 38 90P H10 H10 H 0 1 N N N -6.039 -21.267 -1.640 -4.095 2.427 -0.423 H10 90P 39 90P H11 H11 H 0 1 N N N -6.079 -22.861 -2.466 -4.707 1.919 -2.015 H11 90P 40 90P H12 H12 H 0 1 N N N -3.629 -22.882 -2.626 -2.446 0.984 -1.574 H12 90P 41 90P H13 H13 H 0 1 N N N -4.271 -21.363 -3.339 -3.665 -0.306 -1.713 H13 90P 42 90P H15 H15 H 0 1 N N N 0.706 -21.803 -2.088 -0.937 -3.327 0.105 H15 90P 43 90P H16 H16 H 0 1 N N N 3.819 -23.576 -1.887 -1.007 -5.213 0.965 H16 90P 44 90P H17 H17 H 0 1 N N N 2.576 -22.510 -1.150 -1.117 -5.173 -0.811 H17 90P 45 90P H18 H18 H 0 1 N N N 2.119 -23.650 -2.461 -0.684 -6.686 0.020 H18 90P 46 90P H19 H19 H 0 1 N N N -4.337 -18.494 -3.650 0.095 3.550 1.254 H19 90P 47 90P H20 H20 H 0 1 N N N -4.351 -16.701 -3.545 0.618 4.242 -0.301 H20 90P 48 90P H21 H21 H 0 1 N N N -4.877 -17.516 -5.057 -0.603 2.948 -0.269 H21 90P 49 90P H22 H22 H 0 1 N N N -1.459 -16.489 -5.956 3.405 1.868 -0.014 H22 90P 50 90P H23 H23 H 0 1 N N N -4.382 -15.698 -6.186 2.724 3.050 -2.084 H23 90P 51 90P H24 H24 H 0 1 N N N -3.543 -16.884 -7.242 2.335 4.500 -1.128 H24 90P 52 90P H25 H25 H 0 1 N N N -3.592 -14.628 -8.274 5.080 3.181 -1.323 H25 90P 53 90P H26 H26 H 0 1 N N N -1.911 -15.149 -7.912 4.590 4.682 -2.143 H26 90P 54 90P H27 H27 H 0 1 N N N -2.198 -12.822 -7.254 5.836 5.174 -0.056 H27 90P 55 90P H28 H28 H 0 1 N N N -3.643 -13.242 -6.273 4.152 5.740 0.057 H28 90P 56 90P H29 H29 H 0 1 N N N -0.759 -14.120 -5.799 5.222 3.108 1.171 H29 90P 57 90P H30 H30 H 0 1 N N N -1.736 -12.995 -4.796 4.833 4.558 2.127 H30 90P 58 90P H31 H31 H 0 1 N N N -3.268 -14.808 -4.189 2.477 4.427 1.366 H31 90P 59 90P H32 H32 H 0 1 N N N -1.578 -15.282 -3.807 2.967 2.926 2.186 H32 90P 60 90P H33 H33 H 0 1 N N N 1.825 -18.681 -5.759 3.802 -1.870 -0.129 H33 90P 61 90P H34 H34 H 0 1 N N N 5.324 -19.564 -6.113 4.888 -3.341 -1.118 H34 90P 62 90P H35 H35 H 0 1 N N N 3.661 -19.233 -6.705 4.987 -3.385 0.659 H35 90P 63 90P H36 H36 H 0 1 N N N 4.287 -18.371 -5.258 5.451 -4.815 -0.294 H36 90P 64 90P C23 C24 C 0 1 N N N ? ? ? -8.020 1.176 0.059 C23 90P 65 90P H9 H9 H 0 1 N N N ? ? ? -7.879 0.790 1.069 H9 90P 66 90P H14 H14 H 0 1 N N N ? ? ? -8.864 1.866 0.048 H14 90P 67 90P H37 H37 H 0 1 N N N ? ? ? -8.218 0.348 -0.621 H37 90P 68 # 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 90P C21 C20 SING N N 1 90P C21 C22 SING N N 2 90P C20 C19 SING N N 3 90P C22 C17 SING N N 4 90P C O SING N N 5 90P C17 N4 SING N N 6 90P C17 C18 SING N N 7 90P C19 C18 SING N N 8 90P O C1 SING N N 9 90P C2 C1 DOUB Y N 10 90P C2 C3 SING Y N 11 90P N C3 DOUB Y N 12 90P N C4 SING Y N 13 90P N4 C4 SING N N 14 90P N4 C16 SING N N 15 90P C1 C14 SING Y N 16 90P C3 C12 SING Y N 17 90P C4 N1 DOUB Y N 18 90P C14 O1 SING N N 19 90P C14 C13 DOUB Y N 20 90P N1 C5 SING Y N 21 90P C12 C13 SING Y N 22 90P C12 C5 DOUB Y N 23 90P O1 C15 SING N N 24 90P C5 N2 SING N N 25 90P C11 C10 SING N N 26 90P C11 C6 SING N N 27 90P N2 C6 SING N N 28 90P C10 N3 SING N N 29 90P C6 C7 SING N N 30 90P N3 C9 SING N N 31 90P N3 C8 SING N N 32 90P C7 C8 SING N N 33 90P C6 H1 SING N N 34 90P C7 H2 SING N N 35 90P C7 H3 SING N N 36 90P C8 H4 SING N N 37 90P C8 H5 SING N N 38 90P N2 H6 SING N N 39 90P C9 H7 SING N N 40 90P C9 H8 SING N N 41 90P C10 H10 SING N N 42 90P C10 H11 SING N N 43 90P C11 H12 SING N N 44 90P C11 H13 SING N N 45 90P C13 H15 SING N N 46 90P C15 H16 SING N N 47 90P C15 H17 SING N N 48 90P C15 H18 SING N N 49 90P C16 H19 SING N N 50 90P C16 H20 SING N N 51 90P C16 H21 SING N N 52 90P C17 H22 SING N N 53 90P C22 H23 SING N N 54 90P C22 H24 SING N N 55 90P C21 H25 SING N N 56 90P C21 H26 SING N N 57 90P C20 H27 SING N N 58 90P C20 H28 SING N N 59 90P C19 H29 SING N N 60 90P C19 H30 SING N N 61 90P C18 H31 SING N N 62 90P C18 H32 SING N N 63 90P C2 H33 SING N N 64 90P C H34 SING N N 65 90P C H35 SING N N 66 90P C H36 SING N N 67 90P C9 C23 SING N N 68 90P C23 H9 SING N N 69 90P C23 H14 SING N N 70 90P C23 H37 SING N N 71 # 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 90P SMILES ACDLabs 12.01 "c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4" 90P InChI InChI 1.03 "InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)" 90P InChIKey InChI 1.03 ROYAWJTXZUOQDE-UHFFFAOYSA-N 90P SMILES_CANONICAL CACTVS 3.385 "CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4" 90P SMILES CACTVS 3.385 "CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4" 90P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC" 90P SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC" # 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 90P "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine" 90P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-cyclohexyl-~{N}4-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-~{N}2-methyl-quinazoline-2,4-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 90P "Create component" 2017-03-24 RCSB 90P "Modify model coordinates code" 2017-04-06 RCSB 90P "Initial release" 2018-03-21 RCSB #