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 
# 
