data_NSO
# 
_chem_comp.id                                    NSO 
_chem_comp.name                                  "~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 F N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-18 
_chem_comp.pdbx_modified_date                    2023-08-18 
_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                        497.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NSO 
_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        8HY7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NSO C10 C1  C 0 1 Y N N -0.630 52.870 24.263 2.044  -4.227 -0.260 C10  NSO 1  
NSO N12 N1  N 0 1 N N N 0.137  50.639 22.384 3.616  -1.937 0.446  N12  NSO 2  
NSO C13 C2  C 0 1 Y N N 0.862  49.903 21.348 4.381  -0.790 0.674  C13  NSO 3  
NSO C15 C3  C 0 1 Y N N 1.140  48.292 19.559 6.285  0.272  1.680  C15  NSO 4  
NSO C17 C4  C 0 1 Y N N 3.023  49.644 20.298 4.760  1.559  0.345  C17  NSO 5  
NSO C20 C5  C 0 1 N N N 5.462  49.686 19.524 5.316  3.649  -0.644 C20  NSO 6  
NSO C22 C6  C 0 1 N N N 6.874  50.278 19.633 4.914  4.886  -1.332 C22  NSO 7  
NSO C26 C7  C 0 1 Y N N -1.773 52.659 16.439 -2.392 1.707  1.063  C26  NSO 8  
NSO C28 C8  C 0 1 Y N N -1.030 50.682 15.381 -4.340 1.194  -0.238 C28  NSO 9  
NSO C01 C9  C 0 1 Y N N -1.422 52.973 20.160 0.311  -0.568 0.333  C01  NSO 10 
NSO C03 C10 C 0 1 Y N N -0.532 51.866 21.937 2.248  -1.836 0.296  C03  NSO 11 
NSO C04 C11 C 0 1 Y N N -0.905 52.913 22.847 1.470  -2.968 -0.053 C04  NSO 12 
NSO C05 C12 C 0 1 Y N N -1.551 53.997 22.311 0.071  -2.804 -0.193 C05  NSO 13 
NSO C07 C13 C 0 1 Y N N -1.942 55.115 23.154 -0.720 -3.909 -0.537 C07  NSO 14 
NSO C08 C14 C 0 1 Y N N -1.666 55.081 24.534 -0.132 -5.123 -0.732 C08  NSO 15 
NSO C09 C15 C 0 1 Y N N -0.995 53.951 25.088 1.245  -5.284 -0.594 C09  NSO 16 
NSO C14 C16 C 0 1 Y N N 0.314  48.927 20.521 5.528  -0.862 1.454  C14  NSO 17 
NSO C16 C17 C 0 1 Y N N 2.512  48.651 19.463 5.903  1.481  1.131  C16  NSO 18 
NSO C18 C18 C 0 1 Y N N 2.193  50.261 21.233 3.998  0.422  0.116  C18  NSO 19 
NSO C23 C19 C 0 1 N N N 7.294  51.045 18.648 5.840  5.742  -1.755 C23  NSO 20 
NSO C25 C20 C 0 1 Y N N -1.478 52.147 17.677 -1.640 0.848  0.273  C25  NSO 21 
NSO C27 C21 C 0 1 Y N N -1.551 51.941 15.291 -3.738 1.879  0.809  C27  NSO 22 
NSO C29 C22 C 0 1 Y N N -0.746 50.143 16.633 -3.586 0.343  -1.036 C29  NSO 23 
NSO C30 C23 C 0 1 Y N N -0.963 50.882 17.807 -2.241 0.167  -0.778 C30  NSO 24 
NSO C32 C24 C 0 1 N N N -1.516 48.623 14.186 -6.414 0.086  -0.492 C32  NSO 25 
NSO C33 C25 C 0 1 N N N -1.396 47.783 12.913 -7.882 0.314  -0.859 C33  NSO 26 
NSO C35 C26 C 0 1 N N N -1.611 49.692 11.645 -7.774 2.537  0.093  C35  NSO 27 
NSO C36 C27 C 0 1 N N N -1.193 50.532 12.873 -6.305 2.309  0.460  C36  NSO 28 
NSO C37 C28 C 0 1 N N N -3.151 48.231 11.752 -8.514 0.673  1.451  C37  NSO 29 
NSO F11 F1  F 0 1 N N N -0.700 53.870 26.405 1.799  -6.499 -0.800 F11  NSO 30 
NSO N02 N2  N 0 1 Y N N -0.781 51.924 20.617 1.629  -0.679 0.475  N02  NSO 31 
NSO N06 N3  N 0 1 Y N N -1.799 53.961 20.948 -0.460 -1.589 0.010  N06  NSO 32 
NSO N19 N4  N 0 1 N N N 4.407  50.172 20.359 4.378  2.782  -0.215 N19  NSO 33 
NSO N24 N5  N 0 1 N N N -1.770 53.103 18.744 -0.276 0.669  0.534  N24  NSO 34 
NSO N31 N6  N 0 1 N N N -0.828 49.896 14.128 -5.703 1.372  -0.500 N31  NSO 35 
NSO N34 N7  N 0 1 N N N -1.877 48.357 11.770 -8.484 1.250  0.100  N34  NSO 36 
NSO O21 O1  O 0 1 N N N 5.210  48.857 18.740 6.494  3.410  -0.463 O21  NSO 37 
NSO H1  H1  H 0 0 N N N -0.143 52.006 24.691 3.111  -4.362 -0.160 H101 NSO 38 
NSO H2  H2  H 0 0 N N N 0.100  50.327 23.333 4.047  -2.805 0.393  H121 NSO 39 
NSO H3  H3  H 0 0 N N N 0.729  47.539 18.903 7.176  0.213  2.287  H151 NSO 40 
NSO H4  H4  H 0 0 N N N 7.501  50.073 20.488 3.868  5.099  -1.493 H221 NSO 41 
NSO H5  H5  H 0 0 N N N -2.191 53.652 16.366 -1.925 2.237  1.880  H261 NSO 42 
NSO H6  H6  H 0 0 N N N -2.443 55.969 22.723 -1.789 -3.799 -0.647 H071 NSO 43 
NSO H7  H7  H 0 0 N N N -1.960 55.904 25.168 -0.743 -5.973 -0.997 H081 NSO 44 
NSO H8  H8  H 0 0 N N N -0.728 48.656 20.611 5.829  -1.806 1.885  H141 NSO 45 
NSO H9  H9  H 0 0 N N N 3.154  48.158 18.748 6.496  2.366  1.311  H161 NSO 46 
NSO H10 H10 H 0 0 N N N 2.595  51.029 21.877 3.109  0.480  -0.495 H181 NSO 47 
NSO H11 H11 H 0 0 N N N 8.281  51.481 18.686 6.886  5.529  -1.594 H232 NSO 48 
NSO H12 H12 H 0 0 N N N 6.651  51.238 17.802 5.545  6.650  -2.260 H231 NSO 49 
NSO H13 H13 H 0 0 N N N -1.786 52.367 14.327 -4.323 2.547  1.424  H271 NSO 50 
NSO H14 H14 H 0 0 N N N -0.352 49.140 16.702 -4.054 -0.190 -1.850 H291 NSO 51 
NSO H15 H15 H 0 0 N N N -0.733 50.469 18.778 -1.656 -0.501 -1.393 H301 NSO 52 
NSO H16 H16 H 0 0 N N N -2.583 48.816 14.372 -6.352 -0.358 0.502  H322 NSO 53 
NSO H17 H17 H 0 0 N N N -1.098 48.043 15.022 -5.957 -0.586 -1.219 H321 NSO 54 
NSO H18 H18 H 0 0 N N N -1.946 46.844 13.076 -7.945 0.732  -1.864 H331 NSO 55 
NSO H19 H19 H 0 0 N N N -0.330 47.561 12.755 -8.417 -0.635 -0.827 H332 NSO 56 
NSO H20 H20 H 0 0 N N N -0.797 49.783 10.911 -8.231 3.208  0.820  H351 NSO 57 
NSO H21 H21 H 0 0 N N N -2.522 50.157 11.242 -7.836 2.980  -0.901 H352 NSO 58 
NSO H22 H22 H 0 0 N N N -0.324 51.130 12.561 -5.771 3.258  0.427  H361 NSO 59 
NSO H23 H23 H 0 0 N N N -2.037 51.201 13.096 -6.242 1.890  1.464  H362 NSO 60 
NSO H24 H24 H 0 0 N N N -3.416 47.168 11.850 -9.025 1.358  2.127  H372 NSO 61 
NSO H25 H25 H 0 0 N N N -3.587 48.796 12.589 -9.045 -0.278 1.427  H371 NSO 62 
NSO H26 H26 H 0 0 N N N -3.544 48.621 10.802 -7.494 0.512  1.799  H373 NSO 63 
NSO H27 H27 H 0 0 N N N 4.612  50.900 21.013 3.437  3.006  -0.294 H191 NSO 64 
NSO H28 H28 H 0 0 N N N -2.259 53.934 18.478 0.258  1.413  0.857  H241 NSO 65 
# 
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 
NSO C35 N34 SING N N 1  
NSO C35 C36 SING N N 2  
NSO C37 N34 SING N N 3  
NSO N34 C33 SING N N 4  
NSO C36 N31 SING N N 5  
NSO C33 C32 SING N N 6  
NSO N31 C32 SING N N 7  
NSO N31 C28 SING N N 8  
NSO C27 C28 DOUB Y N 9  
NSO C27 C26 SING Y N 10 
NSO C28 C29 SING Y N 11 
NSO C26 C25 DOUB Y N 12 
NSO C29 C30 DOUB Y N 13 
NSO C25 C30 SING Y N 14 
NSO C25 N24 SING N N 15 
NSO C23 C22 DOUB N N 16 
NSO O21 C20 DOUB N N 17 
NSO N24 C01 SING N N 18 
NSO C16 C15 DOUB Y N 19 
NSO C16 C17 SING Y N 20 
NSO C20 C22 SING N N 21 
NSO C20 N19 SING N N 22 
NSO C15 C14 SING Y N 23 
NSO C01 N02 DOUB Y N 24 
NSO C01 N06 SING Y N 25 
NSO C17 N19 SING N N 26 
NSO C17 C18 DOUB Y N 27 
NSO C14 C13 DOUB Y N 28 
NSO N02 C03 SING Y N 29 
NSO N06 C05 DOUB Y N 30 
NSO C18 C13 SING Y N 31 
NSO C13 N12 SING N N 32 
NSO C03 N12 SING N N 33 
NSO C03 C04 DOUB Y N 34 
NSO C05 C04 SING Y N 35 
NSO C05 C07 SING Y N 36 
NSO C04 C10 SING Y N 37 
NSO C07 C08 DOUB Y N 38 
NSO C10 C09 DOUB Y N 39 
NSO C08 C09 SING Y N 40 
NSO C09 F11 SING N N 41 
NSO C10 H1  SING N N 42 
NSO N12 H2  SING N N 43 
NSO C15 H3  SING N N 44 
NSO C22 H4  SING N N 45 
NSO C26 H5  SING N N 46 
NSO C07 H6  SING N N 47 
NSO C08 H7  SING N N 48 
NSO C14 H8  SING N N 49 
NSO C16 H9  SING N N 50 
NSO C18 H10 SING N N 51 
NSO C23 H11 SING N N 52 
NSO C23 H12 SING N N 53 
NSO C27 H13 SING N N 54 
NSO C29 H14 SING N N 55 
NSO C30 H15 SING N N 56 
NSO C32 H16 SING N N 57 
NSO C32 H17 SING N N 58 
NSO C33 H18 SING N N 59 
NSO C33 H19 SING N N 60 
NSO C35 H20 SING N N 61 
NSO C35 H21 SING N N 62 
NSO C36 H22 SING N N 63 
NSO C36 H23 SING N N 64 
NSO C37 H24 SING N N 65 
NSO C37 H25 SING N N 66 
NSO C37 H26 SING N N 67 
NSO N19 H27 SING N N 68 
NSO N24 H28 SING N N 69 
# 
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 
NSO InChI            InChI                1.06  "InChI=1S/C28H28FN7O/c1-3-26(37)30-21-5-4-6-22(18-21)31-27-24-17-19(29)7-12-25(24)33-28(34-27)32-20-8-10-23(11-9-20)36-15-13-35(2)14-16-36/h3-12,17-18H,1,13-16H2,2H3,(H,30,37)(H2,31,32,33,34)" 
NSO InChIKey         InChI                1.06  KDWNVZXLHSMELQ-UHFFFAOYSA-N                                                                                                                                                                      
NSO SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2"                                                                                                                                  
NSO SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2"                                                                                                                                  
NSO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)Nc5cccc(c5)NC(=O)C=C)F"                                                                                                                                  
NSO SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)Nc5cccc(c5)NC(=O)C=C)F"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           NSO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NSO "Create component" 2023-01-18 PDBJ 
NSO "Initial release"  2023-08-23 RCSB 
# 
