data_5O1
# 
_chem_comp.id                                    5O1 
_chem_comp.name                                  "~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-29 
_chem_comp.pdbx_modified_date                    2016-11-04 
_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                        429.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5O1 
_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        5EHO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5O1 C1  C1  C 0 1 Y N N 1.266  -32.573 -11.851 -1.953 2.344  0.481  C1  5O1 1  
5O1 N5  N1  N 0 1 Y N N 2.578  -34.351 -13.565 -4.663 2.012  0.227  N5  5O1 2  
5O1 C6  C2  C 0 1 Y N N -1.669 -37.682 -8.969  3.785  0.697  -0.644 C6  5O1 3  
5O1 C7  C3  C 0 1 Y N N -1.698 -38.048 -7.631  4.619  -0.310 -0.163 C7  5O1 4  
5O1 C8  C4  C 0 1 Y N N -1.431 -37.085 -6.665  4.071  -1.499 0.311  C8  5O1 5  
5O1 C9  C5  C 0 1 Y N N -1.155 -35.783 -7.056  2.699  -1.678 0.303  C9  5O1 6  
5O1 C10 C6  C 0 1 N N N -1.812 -34.741 -5.083  3.072  -3.829 1.245  C10 5O1 7  
5O1 C11 C7  C 0 1 Y N N -2.037 -39.392 -7.262  6.091  -0.115 -0.156 C11 5O1 8  
5O1 C12 C8  C 0 1 Y N N -2.866 -39.793 -6.174  7.051  -1.041 0.297  C12 5O1 9  
5O1 C13 C9  C 0 1 Y N N -1.660 -40.569 -7.894  6.760  0.990  -0.594 C13 5O1 10 
5O1 C15 C10 C 0 1 Y N N 2.012  -32.083 -12.932 -2.837 3.414  0.704  C15 5O1 11 
5O1 C18 C11 C 0 1 N N N 2.297  -37.177 -13.208 -5.917 -0.371 -0.483 C18 5O1 12 
5O1 C19 C12 C 0 1 N N N 2.644  -38.424 -12.381 -6.250 -1.519 -1.437 C19 5O1 13 
5O1 C20 C13 C 0 1 N N N 1.391  -38.898 -11.657 -7.768 -1.643 -1.576 C20 5O1 14 
5O1 C21 C14 C 0 1 N N N 0.314  -39.265 -12.666 -8.384 -1.926 -0.204 C21 5O1 15 
5O1 C22 C15 C 0 1 N N N -0.023 -38.053 -13.525 -8.051 -0.777 0.751  C22 5O1 16 
5O1 C23 C16 C 0 1 N N N 1.222  -37.548 -14.244 -6.532 -0.653 0.889  C23 5O1 17 
5O1 C14 C17 C 0 1 N N N -2.157 -43.024 -7.488  9.161  1.696  -0.750 C14 5O1 18 
5O1 N4  N2  N 0 1 Y N N -2.263 -41.594 -7.185  8.079  0.767  -0.415 N4  5O1 19 
5O1 N3  N3  N 0 1 Y N N -2.996 -41.136 -6.139  8.234  -0.508 0.142  N3  5O1 20 
5O1 C5  C18 C 0 1 Y N N -1.401 -36.384 -9.356  2.417  0.519  -0.646 C5  5O1 21 
5O1 O   O1  O 0 1 N N N -0.855 -34.843 -6.105  2.162  -2.838 0.766  O   5O1 22 
5O1 C4  C19 C 0 1 Y N N -1.145 -35.402 -8.408  1.869  -0.668 -0.179 C4  5O1 23 
5O1 N2  N4  N 0 1 N N N -0.889 -34.063 -8.721  0.480  -0.846 -0.182 N2  5O1 24 
5O1 C3  C20 C 0 1 Y N N -0.145 -33.625 -9.797  -0.357 0.234  0.041  C3  5O1 25 
5O1 N   N5  N 0 1 Y N N -0.127 -32.213 -9.921  0.185  1.404  0.374  N   5O1 26 
5O1 C2  C21 C 0 1 Y N N 0.566  -31.739 -10.928 -0.558 2.468  0.599  C2  5O1 27 
5O1 N1  N6  N 0 1 Y N N 0.469  -34.492 -10.600 -1.660 0.062  -0.084 N1  5O1 28 
5O1 C   C22 C 0 1 Y N N 1.172  -33.938 -11.624 -2.494 1.083  0.124  C   5O1 29 
5O1 C17 C23 C 0 1 Y N N 1.862  -34.819 -12.525 -3.896 0.962  0.006  C17 5O1 30 
5O1 C16 C24 C 0 1 Y N N 2.632  -33.001 -13.737 -4.175 3.196  0.571  C16 5O1 31 
5O1 N6  N7  N 0 1 N N N 1.782  -36.165 -12.291 -4.462 -0.252 -0.350 N6  5O1 32 
5O1 H1  H1  H 0 1 N N N -1.860 -38.429 -9.725  4.210  1.620  -1.012 H1  5O1 33 
5O1 H2  H2  H 0 1 N N N -1.438 -37.348 -5.618  4.716  -2.281 0.684  H2  5O1 34 
5O1 H3  H3  H 0 1 N N N -1.500 -33.970 -4.364  2.514  -4.702 1.584  H3  5O1 35 
5O1 H4  H4  H 0 1 N N N -2.784 -34.465 -5.517  3.749  -4.120 0.442  H4  5O1 36 
5O1 H5  H5  H 0 1 N N N -1.902 -35.708 -4.567  3.648  -3.422 2.076  H5  5O1 37 
5O1 H6  H6  H 0 1 N N N -3.328 -39.114 -5.472  6.845  -2.020 0.702  H6  5O1 38 
5O1 H7  H7  H 0 1 N N N -1.025 -40.666 -8.762  6.315  1.883  -1.008 H7  5O1 39 
5O1 H8  H8  H 0 1 N N N 2.094  -31.023 -13.122 -2.462 4.389  0.978  H8  5O1 40 
5O1 H9  H9  H 0 1 N N N 3.198  -36.813 -13.724 -6.323 0.560  -0.879 H9  5O1 41 
5O1 H10 H10 H 0 1 N N N 3.009  -39.219 -13.047 -5.811 -1.318 -2.415 H10 5O1 42 
5O1 H11 H11 H 0 1 N N N 3.424  -38.175 -11.646 -5.844 -2.450 -1.042 H11 5O1 43 
5O1 H12 H12 H 0 1 N N N 1.020  -38.093 -11.005 -8.174 -0.712 -1.972 H12 5O1 44 
5O1 H13 H13 H 0 1 N N N 1.635  -39.780 -11.047 -8.006 -2.461 -2.256 H13 5O1 45 
5O1 H14 H14 H 0 1 N N N -0.589 -39.597 -12.132 -9.466 -2.014 -0.302 H14 5O1 46 
5O1 H15 H15 H 0 1 N N N 0.679  -40.079 -13.310 -7.978 -2.856 0.192  H15 5O1 47 
5O1 H16 H16 H 0 1 N N N -0.420 -37.253 -12.883 -8.457 0.154  0.355  H16 5O1 48 
5O1 H17 H17 H 0 1 N N N -0.782 -38.336 -14.270 -8.490 -0.978 1.728  H17 5O1 49 
5O1 H18 H18 H 0 1 N N N 1.608  -38.337 -14.907 -6.126 -1.584 1.285  H18 5O1 50 
5O1 H19 H19 H 0 1 N N N 0.966  -36.660 -14.841 -6.295 0.165  1.569  H19 5O1 51 
5O1 H20 H20 H 0 1 N N N -2.743 -43.599 -6.756  9.371  2.333  0.109  H20 5O1 52 
5O1 H21 H21 H 0 1 N N N -2.546 -43.214 -8.499  10.056 1.132  -1.012 H21 5O1 53 
5O1 H22 H22 H 0 1 N N N -1.102 -43.332 -7.436  8.860  2.314  -1.596 H22 5O1 54 
5O1 H23 H23 H 0 1 N N N -1.390 -36.130 -10.406 1.772  1.301  -1.019 H23 5O1 55 
5O1 H24 H24 H 0 1 N N N -1.276 -33.367 -8.116  0.104  -1.726 -0.341 H24 5O1 56 
5O1 H25 H25 H 0 1 N N N 0.609  -30.669 -11.065 -0.106 3.412  0.868  H25 5O1 57 
5O1 H26 H26 H 0 1 N N N 3.207  -32.626 -14.571 -4.858 4.016  0.737  H26 5O1 58 
5O1 H27 H27 H 0 1 N N N 0.808  -36.366 -12.183 -3.896 -1.023 -0.512 H27 5O1 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 
5O1 C23 C22 SING N N 1  
5O1 C23 C18 SING N N 2  
5O1 C16 N5  DOUB Y N 3  
5O1 C16 C15 SING Y N 4  
5O1 N5  C17 SING Y N 5  
5O1 C22 C21 SING N N 6  
5O1 C18 C19 SING N N 7  
5O1 C18 N6  SING N N 8  
5O1 C15 C1  DOUB Y N 9  
5O1 C21 C20 SING N N 10 
5O1 C17 N6  SING N N 11 
5O1 C17 C   DOUB Y N 12 
5O1 C19 C20 SING N N 13 
5O1 C1  C   SING Y N 14 
5O1 C1  C2  SING Y N 15 
5O1 C   N1  SING Y N 16 
5O1 C2  N   DOUB Y N 17 
5O1 N1  C3  DOUB Y N 18 
5O1 N   C3  SING Y N 19 
5O1 C3  N2  SING N N 20 
5O1 C5  C6  DOUB Y N 21 
5O1 C5  C4  SING Y N 22 
5O1 C6  C7  SING Y N 23 
5O1 N2  C4  SING N N 24 
5O1 C4  C9  DOUB Y N 25 
5O1 C13 C11 DOUB Y N 26 
5O1 C13 N4  SING Y N 27 
5O1 C7  C11 SING N N 28 
5O1 C7  C8  DOUB Y N 29 
5O1 C14 N4  SING N N 30 
5O1 C11 C12 SING Y N 31 
5O1 N4  N3  SING Y N 32 
5O1 C9  C8  SING Y N 33 
5O1 C9  O   SING N N 34 
5O1 C12 N3  DOUB Y N 35 
5O1 O   C10 SING N N 36 
5O1 C6  H1  SING N N 37 
5O1 C8  H2  SING N N 38 
5O1 C10 H3  SING N N 39 
5O1 C10 H4  SING N N 40 
5O1 C10 H5  SING N N 41 
5O1 C12 H6  SING N N 42 
5O1 C13 H7  SING N N 43 
5O1 C15 H8  SING N N 44 
5O1 C18 H9  SING N N 45 
5O1 C19 H10 SING N N 46 
5O1 C19 H11 SING N N 47 
5O1 C20 H12 SING N N 48 
5O1 C20 H13 SING N N 49 
5O1 C21 H14 SING N N 50 
5O1 C21 H15 SING N N 51 
5O1 C22 H16 SING N N 52 
5O1 C22 H17 SING N N 53 
5O1 C23 H18 SING N N 54 
5O1 C23 H19 SING N N 55 
5O1 C14 H20 SING N N 56 
5O1 C14 H21 SING N N 57 
5O1 C14 H22 SING N N 58 
5O1 C5  H23 SING N N 59 
5O1 N2  H24 SING N N 60 
5O1 C2  H25 SING N N 61 
5O1 C16 H26 SING N N 62 
5O1 N6  H27 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 
5O1 InChI            InChI                1.03  "InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)" 
5O1 InChIKey         InChI                1.03  DIBCUQSRSKMAFL-UHFFFAOYSA-N                                                                                                                                             
5O1 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5"                                                                                                                      
5O1 SMILES           CACTVS               3.385 "COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5"                                                                                                                      
5O1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)NC5CCCCC5"                                                                                                                    
5O1 SMILES           "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)NC5CCCCC5"                                                                                                                    
# 
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 
5O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-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 
5O1 "Create component" 2015-10-29 EBI  
5O1 "Initial release"  2016-11-09 RCSB 
# 
