data_5OE
# 
_chem_comp.id                                    5OE 
_chem_comp.name                                  "~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 N8 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                    2016-04-15 
_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                        412.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5OE 
_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        5EI8 
_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 
5OE C21 C1  C 0 1 N N N 1.038  -39.072 -11.708 7.525  2.506  1.533  C21 5OE 1  
5OE N6  N1  N 0 1 Y N N 1.359  -37.817 -12.374 6.417  1.827  0.858  N6  5OE 2  
5OE C19 C2  C 0 1 Y N N 1.457  -36.603 -11.823 6.196  0.498  0.846  C19 5OE 3  
5OE N7  N2  N 0 1 Y N N 1.585  -37.809 -13.697 5.401  2.447  0.121  N7  5OE 4  
5OE C20 C3  C 0 1 Y N N 1.830  -36.543 -13.977 4.589  1.528  -0.326 C20 5OE 5  
5OE C18 C4  C 0 1 Y N N 1.760  -35.730 -12.837 5.065  0.274  0.111  C18 5OE 6  
5OE C17 C5  C 0 1 Y N N 1.921  -34.299 -12.739 4.449  -1.043 -0.169 C17 5OE 7  
5OE N5  N3  N 0 1 Y N N 2.659  -33.736 -13.690 5.211  -2.109 -0.346 N5  5OE 8  
5OE C16 C6  C 0 1 Y N N 2.812  -32.400 -13.708 4.713  -3.309 -0.598 C16 5OE 9  
5OE C15 C7  C 0 1 Y N N 2.256  -31.559 -12.797 3.370  -3.530 -0.693 C15 5OE 10 
5OE C1  C8  C 0 1 Y N N 1.474  -32.111 -11.765 2.493  -2.447 -0.518 C1  5OE 11 
5OE C   C9  C 0 1 Y N N 1.305  -33.511 -11.740 3.043  -1.169 -0.243 C   5OE 12 
5OE N1  N4  N 0 1 Y N N 0.526  -34.118 -10.804 2.215  -0.137 -0.069 N1  5OE 13 
5OE C3  C10 C 0 1 Y N N -0.082 -33.308 -9.918  0.910  -0.315 -0.148 C3  5OE 14 
5OE N   N5  N 0 1 Y N N -0.003 -31.966 -9.866  0.359  -1.501 -0.400 N   5OE 15 
5OE C2  C11 C 0 1 Y N N 0.761  -31.404 -10.774 1.095  -2.574 -0.598 C2  5OE 16 
5OE N2  N6  N 0 1 N N N -0.843 -33.912 -8.971  0.079  0.777  0.037  N2  5OE 17 
5OE C4  C12 C 0 1 Y N N -1.074 -35.249 -8.658  -1.310 0.600  0.082  C4  5OE 18 
5OE C9  C13 C 0 1 Y N N -1.168 -35.605 -7.308  -2.153 1.582  -0.435 C9  5OE 19 
5OE O   O1  O 0 1 N N N -0.953 -34.580 -6.430  -1.628 2.711  -0.983 O   5OE 20 
5OE C10 C14 C 0 1 N N N -1.428 -34.736 -5.097  -2.552 3.674  -1.494 C10 5OE 21 
5OE C8  C15 C 0 1 Y N N -1.448 -36.908 -6.943  -3.525 1.407  -0.391 C8  5OE 22 
5OE C7  C16 C 0 1 Y N N -1.639 -37.877 -7.921  -4.060 0.250  0.170  C7  5OE 23 
5OE C6  C17 C 0 1 Y N N -1.526 -37.529 -9.261  -3.213 -0.728 0.686  C6  5OE 24 
5OE C5  C18 C 0 1 Y N N -1.246 -36.227 -9.632  -1.844 -0.554 0.636  C5  5OE 25 
5OE C11 C19 C 0 1 Y N N -2.005 -39.258 -7.514  -5.531 0.060  0.219  C11 5OE 26 
5OE C13 C20 C 0 1 Y N N -2.393 -39.670 -6.230  -6.503 0.959  -0.261 C13 5OE 27 
5OE N4  N7  N 0 1 Y N N -2.672 -40.960 -6.188  -7.682 0.440  -0.039 N4  5OE 28 
5OE N3  N8  N 0 1 Y N N -2.465 -41.384 -7.444  -7.511 -0.801 0.586  N3  5OE 29 
5OE C14 C21 C 0 1 N N N -2.683 -42.786 -7.773  -8.583 -1.707 1.005  C14 5OE 30 
5OE C12 C22 C 0 1 Y N N -2.066 -40.405 -8.265  -6.188 -1.020 0.732  C12 5OE 31 
5OE H1  H1  H 0 1 N N N 1.028  -39.887 -12.446 8.371  2.588  0.850  H1  5OE 32 
5OE H2  H2  H 0 1 N N N 1.795  -39.283 -10.939 7.208  3.503  1.839  H2  5OE 33 
5OE H3  H3  H 0 1 N N N 0.048  -38.993 -11.236 7.822  1.933  2.412  H3  5OE 34 
5OE H4  H4  H 0 1 N N N 1.323  -36.357 -10.780 6.802  -0.254 1.329  H4  5OE 35 
5OE H5  H5  H 0 1 N N N 2.058  -36.177 -14.967 3.708  1.697  -0.928 H5  5OE 36 
5OE H6  H6  H 0 1 N N N 3.414  -31.969 -14.495 5.391  -4.140 -0.733 H6  5OE 37 
5OE H7  H7  H 0 1 N N N 2.410  -30.492 -12.863 2.988  -4.519 -0.901 H7  5OE 38 
5OE H8  H8  H 0 1 N N N 0.850  -30.328 -10.761 0.637  -3.531 -0.801 H8  5OE 39 
5OE H9  H9  H 0 1 N N N -1.335 -33.271 -8.382  0.459  1.664  0.137  H9  5OE 40 
5OE H10 H10 H 0 1 N N N -1.183 -33.837 -4.512  -3.154 3.219  -2.281 H10 5OE 41 
5OE H11 H11 H 0 1 N N N -2.519 -34.879 -5.111  -3.204 4.015  -0.689 H11 5OE 42 
5OE H12 H12 H 0 1 N N N -0.949 -35.613 -4.638  -2.003 4.523  -1.902 H12 5OE 43 
5OE H13 H13 H 0 1 N N N -1.518 -37.173 -5.898  -4.180 2.167  -0.792 H13 5OE 44 
5OE H14 H14 H 0 1 N N N -1.658 -38.284 -10.022 -3.627 -1.626 1.122  H14 5OE 45 
5OE H15 H15 H 0 1 N N N -1.161 -35.969 -10.677 -1.189 -1.314 1.036  H15 5OE 46 
5OE H16 H16 H 0 1 N N N -2.456 -39.010 -5.377  -6.308 1.912  -0.731 H16 5OE 47 
5OE H17 H17 H 0 1 N N N -3.010 -43.328 -6.873  -8.820 -2.391 0.190  H17 5OE 48 
5OE H18 H18 H 0 1 N N N -3.458 -42.864 -8.549  -8.258 -2.278 1.875  H18 5OE 49 
5OE H19 H19 H 0 1 N N N -1.746 -43.225 -8.145  -9.470 -1.127 1.261  H19 5OE 50 
5OE H20 H20 H 0 1 N N N -1.836 -40.500 -9.316  -5.731 -1.893 1.176  H20 5OE 51 
# 
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 
5OE C20 N7  DOUB Y N 1  
5OE C20 C18 SING Y N 2  
5OE C16 N5  DOUB Y N 3  
5OE C16 C15 SING Y N 4  
5OE N7  N6  SING Y N 5  
5OE N5  C17 SING Y N 6  
5OE C18 C17 SING N N 7  
5OE C18 C19 DOUB Y N 8  
5OE C15 C1  DOUB Y N 9  
5OE C17 C   DOUB Y N 10 
5OE N6  C19 SING Y N 11 
5OE N6  C21 SING N N 12 
5OE C1  C   SING Y N 13 
5OE C1  C2  SING Y N 14 
5OE C   N1  SING Y N 15 
5OE N1  C3  DOUB Y N 16 
5OE C2  N   DOUB Y N 17 
5OE C3  N   SING Y N 18 
5OE C3  N2  SING N N 19 
5OE C5  C6  DOUB Y N 20 
5OE C5  C4  SING Y N 21 
5OE C6  C7  SING Y N 22 
5OE N2  C4  SING N N 23 
5OE C4  C9  DOUB Y N 24 
5OE C12 C11 DOUB Y N 25 
5OE C12 N3  SING Y N 26 
5OE C7  C11 SING N N 27 
5OE C7  C8  DOUB Y N 28 
5OE C14 N3  SING N N 29 
5OE C11 C13 SING Y N 30 
5OE N3  N4  SING Y N 31 
5OE C9  C8  SING Y N 32 
5OE C9  O   SING N N 33 
5OE O   C10 SING N N 34 
5OE C13 N4  DOUB Y N 35 
5OE C21 H1  SING N N 36 
5OE C21 H2  SING N N 37 
5OE C21 H3  SING N N 38 
5OE C19 H4  SING N N 39 
5OE C20 H5  SING N N 40 
5OE C16 H6  SING N N 41 
5OE C15 H7  SING N N 42 
5OE C2  H8  SING N N 43 
5OE N2  H9  SING N N 44 
5OE C10 H10 SING N N 45 
5OE C10 H11 SING N N 46 
5OE C10 H12 SING N N 47 
5OE C8  H13 SING N N 48 
5OE C6  H14 SING N N 49 
5OE C5  H15 SING N N 50 
5OE C13 H16 SING N N 51 
5OE C14 H17 SING N N 52 
5OE C14 H18 SING N N 53 
5OE C14 H19 SING N N 54 
5OE C12 H20 SING N N 55 
# 
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 
5OE InChI            InChI                1.03  "InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)" 
5OE InChIKey         InChI                1.03  WURIOZMXFUGBMX-UHFFFAOYSA-N                                                                                                                        
5OE SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5"                                                                                                
5OE SMILES           CACTVS               3.385 "COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5"                                                                                                
5OE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C"                                                                                              
5OE SMILES           "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C"                                                                                              
# 
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 
5OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5OE "Create component" 2015-10-29 EBI  
5OE "Initial release"  2016-04-20 RCSB 
# 
