data_FMW
# 
_chem_comp.id                                    FMW 
_chem_comp.name                                  "~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-20 
_chem_comp.pdbx_modified_date                    2018-09-14 
_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                        446.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMW 
_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        6H3K 
_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 
FMW C12 C1  C 0 1 Y N N 1.320  -36.102 -12.811 -4.089 0.834  -0.090 C12 FMW 1  
FMW C13 C2  C 0 1 N N N 1.752  -38.481 -13.523 -6.053 -0.605 0.323  C13 FMW 2  
FMW C8  C3  C 0 1 Y N N 0.876  -33.802 -12.061 -2.206 2.314  -0.510 C8  FMW 3  
FMW C9  C4  C 0 1 Y N N 0.208  -32.992 -11.103 -0.816 2.507  -0.594 C9  FMW 4  
FMW C10 C5  C 0 1 Y N N 1.704  -33.394 -13.130 -3.135 3.341  -0.746 C10 FMW 5  
FMW C11 C6  C 0 1 Y N N 2.262  -34.322 -13.982 -4.464 3.059  -0.636 C11 FMW 6  
FMW C14 C7  C 0 1 N N N 0.923  -39.739 -13.787 -6.352 -2.058 0.698  C14 FMW 7  
FMW C15 C8  C 0 1 N N N 0.563  -40.423 -12.471 -5.714 -2.377 2.051  C15 FMW 8  
FMW N3  N1  N 0 1 Y N N 1.996  -35.637 -13.871 -4.901 1.847  -0.320 N3  FMW 9  
FMW C1  C9  C 0 1 Y N N -1.878 -38.378 -7.033  3.994  -1.234 -0.191 C1  FMW 10 
FMW C2  C10 C 0 1 Y N N -2.251 -39.290 -8.020  4.471  -0.019 0.303  C2  FMW 11 
FMW C3  C11 C 0 1 Y N N -2.356 -38.868 -9.346  3.573  0.947  0.760  C3  FMW 12 
FMW C4  C12 C 0 1 Y N N -2.106 -37.553 -9.695  2.217  0.700  0.724  C4  FMW 13 
FMW C7  C13 C 0 1 Y N N 0.699  -35.194 -11.859 -2.692 1.025  -0.173 C7  FMW 14 
FMW N1  N2  N 0 1 Y N N -0.044 -35.689 -10.829 -1.814 0.045  0.052  N1  FMW 15 
FMW N2  N3  N 0 1 Y N N -0.525 -33.451 -10.111 -0.027 1.480  -0.354 N2  FMW 16 
FMW C5  C14 C 0 1 Y N N -1.733 -36.628 -8.719  1.741  -0.509 0.234  C5  FMW 17 
FMW C6  C15 C 0 1 Y N N -0.622 -34.788 -10.020 -0.519 0.283  -0.041 C6  FMW 18 
FMW C23 C16 C 0 1 N N N -1.520 -34.753 -4.548  2.428  -4.862 -1.668 C23 FMW 19 
FMW C22 C17 C 0 1 N N N -2.127 -35.838 -5.338  3.138  -3.602 -1.168 C22 FMW 20 
FMW O   O1  O 0 1 N N N -1.274 -36.084 -6.469  2.167  -2.659 -0.710 O   FMW 21 
FMW C   C18 C 0 1 Y N N -1.629 -37.056 -7.371  2.634  -1.475 -0.230 C   FMW 22 
FMW C19 C19 C 0 1 Y N N -2.609 -40.670 -7.640  5.925  0.246  0.341  C19 FMW 23 
FMW N7  N4  N 0 1 Y N N -3.581 -40.971 -6.808  6.885  -0.651 0.280  N7  FMW 24 
FMW N6  N5  N 0 1 Y N N -3.641 -42.357 -6.740  8.029  -0.067 0.340  N6  FMW 25 
FMW C20 C20 C 0 1 Y N N -2.708 -42.820 -7.522  7.868  1.225  0.442  C20 FMW 26 
FMW N5  N6  N 0 1 Y N N -2.017 -41.815 -8.116  6.528  1.471  0.441  N5  FMW 27 
FMW C21 C21 C 0 1 N N N -0.889 -41.983 -9.032  5.869  2.776  0.531  C21 FMW 28 
FMW N   N7  N 0 1 N N N -1.418 -35.290 -9.031  0.365  -0.756 0.199  N   FMW 29 
FMW C18 C22 C 0 1 N N N 3.163  -33.915 -15.109 -5.467 4.157  -0.881 C18 FMW 30 
FMW N4  N8  N 0 1 N N N 1.175  -37.487 -12.635 -4.603 -0.411 0.238  N4  FMW 31 
FMW C17 C23 C 0 1 N N N -0.360 -39.374 -14.528 -7.865 -2.261 0.787  C17 FMW 32 
FMW C16 C24 C 0 1 N N N 1.734  -40.705 -14.643 -5.774 -2.989 -0.370 C16 FMW 33 
FMW H1  H1  H 0 1 N N N 2.710  -38.800 -13.087 -6.507 -0.377 -0.641 H1  FMW 34 
FMW H2  H2  H 0 1 N N N 1.935  -37.994 -14.492 -6.464 0.058  1.084  H2  FMW 35 
FMW H3  H3  H 0 1 N N N 0.309  -31.921 -11.196 -0.405 3.473  -0.848 H3  FMW 36 
FMW H4  H4  H 0 1 N N N 1.902  -32.343 -13.281 -2.803 4.335  -1.005 H4  FMW 37 
FMW H5  H5  H 0 1 N N N -0.023 -39.732 -11.847 -6.125 -1.714 2.812  H5  FMW 38 
FMW H6  H6  H 0 1 N N N -0.032 -41.325 -12.677 -5.927 -3.412 2.318  H6  FMW 39 
FMW H7  H7  H 0 1 N N N 1.484  -40.705 -11.940 -4.635 -2.233 1.988  H7  FMW 40 
FMW H8  H8  H 0 1 N N N -1.783 -38.701 -6.007  4.687  -1.983 -0.545 H8  FMW 41 
FMW H9  H9  H 0 1 N N N -2.636 -39.578 -10.110 3.940  1.888  1.142  H9  FMW 42 
FMW H10 H10 H 0 1 N N N -2.200 -37.242 -10.725 1.523  1.448  1.079  H10 FMW 43 
FMW H11 H11 H 0 1 N N N -2.150 -34.540 -3.672  1.851  -5.301 -0.854 H11 FMW 44 
FMW H12 H12 H 0 1 N N N -0.518 -35.060 -4.213  1.760  -4.602 -2.489 H12 FMW 45 
FMW H13 H13 H 0 1 N N N -1.438 -33.849 -5.169  3.169  -5.582 -2.017 H13 FMW 46 
FMW H14 H14 H 0 1 N N N -3.128 -35.537 -5.682  3.806  -3.863 -0.348 H14 FMW 47 
FMW H15 H15 H 0 1 N N N -2.208 -36.748 -4.725  3.715  -3.163 -1.982 H15 FMW 48 
FMW H16 H16 H 0 1 N N N -2.510 -43.870 -7.678  8.653  1.964  0.510  H16 FMW 49 
FMW H17 H17 H 0 1 N N N -0.696 -43.055 -9.184  5.605  2.979  1.569  H17 FMW 50 
FMW H18 H18 H 0 1 N N N -1.128 -41.513 -9.997  6.545  3.550  0.170  H18 FMW 51 
FMW H19 H19 H 0 1 N N N 0.005  -41.507 -8.604  4.965  2.769  -0.078 H19 FMW 52 
FMW H20 H20 H 0 1 N N N -1.842 -34.605 -8.438  0.030  -1.655 0.343  H20 FMW 53 
FMW H21 H21 H 0 1 N N N 3.465  -34.807 -15.678 -5.679 4.671  0.056  H21 FMW 54 
FMW H22 H22 H 0 1 N N N 2.628  -33.220 -15.773 -5.060 4.867  -1.601 H22 FMW 55 
FMW H23 H23 H 0 1 N N N 4.057  -33.419 -14.703 -6.387 3.727  -1.276 H23 FMW 56 
FMW H24 H24 H 0 1 N N N 0.190  -37.659 -12.638 -4.003 -1.153 0.410  H24 FMW 57 
FMW H25 H25 H 0 1 N N N -0.951 -38.677 -13.917 -8.320 -2.033 -0.178 H25 FMW 58 
FMW H26 H26 H 0 1 N N N -0.107 -38.897 -15.486 -8.078 -3.296 1.054  H26 FMW 59 
FMW H27 H27 H 0 1 N N N -0.947 -40.285 -14.716 -8.277 -1.597 1.548  H27 FMW 60 
FMW H28 H28 H 0 1 N N N 2.661  -40.973 -14.116 -4.696 -2.845 -0.434 H28 FMW 61 
FMW H29 H29 H 0 1 N N N 1.143  -41.614 -14.830 -5.987 -4.024 -0.103 H29 FMW 62 
FMW H30 H30 H 0 1 N N N 1.983  -40.225 -15.601 -6.228 -2.762 -1.335 H30 FMW 63 
# 
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 
FMW C18 C11 SING N N 1  
FMW C16 C14 SING N N 2  
FMW C17 C14 SING N N 3  
FMW C11 N3  DOUB Y N 4  
FMW C11 C10 SING Y N 5  
FMW N3  C12 SING Y N 6  
FMW C14 C13 SING N N 7  
FMW C14 C15 SING N N 8  
FMW C13 N4  SING N N 9  
FMW C10 C8  DOUB Y N 10 
FMW C12 N4  SING N N 11 
FMW C12 C7  DOUB Y N 12 
FMW C8  C7  SING Y N 13 
FMW C8  C9  SING Y N 14 
FMW C7  N1  SING Y N 15 
FMW C9  N2  DOUB Y N 16 
FMW N1  C6  DOUB Y N 17 
FMW N2  C6  SING Y N 18 
FMW C6  N   SING N N 19 
FMW C4  C3  DOUB Y N 20 
FMW C4  C5  SING Y N 21 
FMW C3  C2  SING Y N 22 
FMW C21 N5  SING N N 23 
FMW N   C5  SING N N 24 
FMW C5  C   DOUB Y N 25 
FMW N5  C19 SING Y N 26 
FMW N5  C20 SING Y N 27 
FMW C2  C19 SING N N 28 
FMW C2  C1  DOUB Y N 29 
FMW C19 N7  DOUB Y N 30 
FMW C20 N6  DOUB Y N 31 
FMW C   C1  SING Y N 32 
FMW C   O   SING N N 33 
FMW N7  N6  SING Y N 34 
FMW O   C22 SING N N 35 
FMW C22 C23 SING N N 36 
FMW C13 H1  SING N N 37 
FMW C13 H2  SING N N 38 
FMW C9  H3  SING N N 39 
FMW C10 H4  SING N N 40 
FMW C15 H5  SING N N 41 
FMW C15 H6  SING N N 42 
FMW C15 H7  SING N N 43 
FMW C1  H8  SING N N 44 
FMW C3  H9  SING N N 45 
FMW C4  H10 SING N N 46 
FMW C23 H11 SING N N 47 
FMW C23 H12 SING N N 48 
FMW C23 H13 SING N N 49 
FMW C22 H14 SING N N 50 
FMW C22 H15 SING N N 51 
FMW C20 H16 SING N N 52 
FMW C21 H17 SING N N 53 
FMW C21 H18 SING N N 54 
FMW C21 H19 SING N N 55 
FMW N   H20 SING N N 56 
FMW C18 H21 SING N N 57 
FMW C18 H22 SING N N 58 
FMW C18 H23 SING N N 59 
FMW N4  H24 SING N N 60 
FMW C17 H25 SING N N 61 
FMW C17 H26 SING N N 62 
FMW C17 H27 SING N N 63 
FMW C16 H28 SING N N 64 
FMW C16 H29 SING N N 65 
FMW C16 H30 SING N N 66 
# 
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 
FMW InChI            InChI                1.03  "InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)" 
FMW InChIKey         InChI                1.03  SGWLRDAOCLITOM-UHFFFAOYSA-N                                                                                                                                              
FMW SMILES_CANONICAL CACTVS               3.385 "CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C"                                                                                                                    
FMW SMILES           CACTVS               3.385 "CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C"                                                                                                                    
FMW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C"                                                                                                                    
FMW SMILES           "OpenEye OEToolkits" 2.0.6 "CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C"                                                                                                                    
# 
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 
FMW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-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 
FMW "Create component" 2018-07-20 EBI  
FMW "Initial release"  2018-09-19 RCSB 
# 
