data_QRD
# 
_chem_comp.id                                    QRD 
_chem_comp.name                                  "8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 Cl F3 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-14 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        425.835 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QRD 
_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        8BIO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
QRD N1  N1  N  0 1 Y N N 10.134 -10.207 4.847  -3.185 3.169  0.974  N1  QRD 1  
QRD C7  C1  C  0 1 Y N N 6.366  -11.775 10.528 2.793  0.070  0.576  C7  QRD 2  
QRD C8  C2  C  0 1 Y N N 5.309  -12.261 11.305 4.150  -0.121 0.412  C8  QRD 3  
QRD N2  N2  N  0 1 N N N 10.641 -11.814 8.613  -1.736 -0.304 -0.611 N2  QRD 4  
QRD C9  C3  C  0 1 N N N 4.576  -11.380 12.265 5.015  -0.428 1.607  C9  QRD 5  
QRD C1  C4  C  0 1 Y N N 11.325 -10.343 5.463  -3.987 2.182  0.590  C1  QRD 6  
QRD C5  C5  C  0 1 N N N 8.233  -12.137 8.872  0.535  0.553  -0.362 C5  QRD 7  
QRD C6  C6  C  0 1 Y N N 7.084  -12.633 9.678  1.992  0.347  -0.532 C6  QRD 8  
QRD N3  N3  N  0 1 N N N 14.687 -9.600  12.294 -5.082 -5.397 0.513  N3  QRD 9  
QRD C4  C7  C  0 1 N N N 8.064  -11.599 7.638  0.060  1.722  0.169  C4  QRD 10 
QRD C3  C8  C  0 1 Y N N 9.152  -11.146 6.838  -1.336 1.890  0.318  C3  QRD 11 
QRD C2  C9  C  0 1 Y N N 9.062  -10.590 5.552  -1.874 3.068  0.858  C2  QRD 12 
QRD N4  N4  N  0 1 Y N N 11.546 -10.861 6.692  -3.527 1.053  0.075  N4  QRD 13 
QRD O   O1  O  0 1 N N N 9.854  -12.745 10.533 0.004  -1.533 -1.239 O   QRD 14 
QRD C13 C10 C  0 1 N N N 9.592  -12.260 9.424  -0.410 -0.491 -0.764 C13 QRD 15 
QRD C14 C11 C  0 1 N N N 12.004 -11.959 9.130  -2.668 -1.358 -1.017 C14 QRD 16 
QRD C15 C12 C  0 1 N N N 12.452 -10.727 9.857  -2.921 -2.298 0.164  C15 QRD 17 
QRD C16 C13 C  0 1 N N N 13.901 -10.765 10.239 -3.894 -3.399 -0.260 C16 QRD 18 
QRD C17 C14 C  0 1 N N N 14.270 -9.455  10.909 -4.147 -4.339 0.920  C17 QRD 19 
QRD C18 C15 C  0 1 Y N N 10.453 -11.256 7.355  -2.221 0.864  -0.079 C18 QRD 20 
QRD N   N5  N  0 1 N N N 12.400 -9.895  4.808  -5.351 2.340  0.734  N   QRD 21 
QRD C   C16 C  0 1 N N N 13.738 -10.006 5.335  -5.889 3.579  1.301  C   QRD 22 
QRD C12 C17 C  0 1 Y N N 6.694  -13.968 9.636  2.569  0.431  -1.799 C12 QRD 23 
QRD CL  CL1 CL 0 0 N N N 7.474  -15.082 8.582  1.581  0.777  -3.184 CL  QRD 24 
QRD C11 C18 C  0 1 Y N N 5.646  -14.443 10.389 3.929  0.238  -1.950 C11 QRD 25 
QRD C10 C19 C  0 1 Y N N 4.953  -13.592 11.214 4.718  -0.031 -0.847 C10 QRD 26 
QRD F   F1  F  0 1 N N N 4.235  -10.317 11.730 6.303  0.074  1.391  F   QRD 27 
QRD F1  F2  F  0 1 N N N 5.247  -11.150 13.355 4.466  0.170  2.746  F1  QRD 28 
QRD F2  F3  F  0 1 N N N 3.454  -11.896 12.697 5.080  -1.813 1.793  F2  QRD 29 
QRD H1  H1  H  0 1 N N N 6.633  -10.730 10.582 2.352  -0.001 1.559  H1  QRD 30 
QRD H2  H2  H  0 1 N N N 14.914 -8.702  12.670 -4.737 -5.893 -0.294 H2  QRD 31 
QRD H3  H3  H  0 1 N N N 13.943 -10.005 12.825 -5.265 -6.031 1.277  H3  QRD 32 
QRD H5  H5  H  0 1 N N N 7.062  -11.510 7.246  0.741  2.504  0.472  H5  QRD 33 
QRD H6  H6  H  0 1 N N N 8.084  -10.466 5.111  -1.228 3.875  1.173  H6  QRD 34 
QRD H7  H7  H  0 1 N N N 12.034 -12.813 9.823  -3.610 -0.909 -1.332 H7  QRD 35 
QRD H8  H8  H  0 1 N N N 12.687 -12.145 8.288  -2.240 -1.923 -1.845 H8  QRD 36 
QRD H9  H9  H  0 1 N N N 12.284 -9.856  9.207  -1.979 -2.747 0.479  H9  QRD 37 
QRD H10 H10 H  0 1 N N N 11.851 -10.622 10.772 -3.349 -1.734 0.992  H10 QRD 38 
QRD H11 H11 H  0 1 N N N 14.077 -11.598 10.936 -4.836 -2.950 -0.575 H11 QRD 39 
QRD H12 H12 H  0 1 N N N 14.516 -10.904 9.338  -3.466 -3.964 -1.089 H12 QRD 40 
QRD H13 H13 H  0 1 N N N 15.096 -8.998  10.344 -4.575 -3.775 1.749  H13 QRD 41 
QRD H14 H14 H  0 1 N N N 13.393 -8.791  10.879 -3.205 -4.788 1.235  H14 QRD 42 
QRD H15 H15 H  0 1 N N N 12.243 -8.919  4.654  -5.953 1.631  0.459  H15 QRD 43 
QRD H16 H16 H  0 1 N N N 14.451 -9.569  4.621  -5.500 3.716  2.310  H16 QRD 44 
QRD H17 H17 H  0 1 N N N 13.801 -9.467  6.292  -5.590 4.423  0.680  H17 QRD 45 
QRD H18 H18 H  0 1 N N N 13.982 -11.067 5.495  -6.977 3.521  1.336  H18 QRD 46 
QRD H19 H19 H  0 1 N N N 5.368  -15.485 10.331 4.377  0.302  -2.930 H19 QRD 47 
QRD H20 H20 H  0 1 N N N 4.124  -13.966 11.796 5.780  -0.181 -0.969 H20 QRD 48 
# 
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 
QRD N   C   SING N N 1  
QRD N   C1  SING N N 2  
QRD N1  C1  DOUB Y N 3  
QRD N1  C2  SING Y N 4  
QRD C1  N4  SING Y N 5  
QRD C2  C3  DOUB Y N 6  
QRD N4  C18 DOUB Y N 7  
QRD C3  C18 SING Y N 8  
QRD C3  C4  SING N N 9  
QRD C18 N2  SING N N 10 
QRD C4  C5  DOUB N N 11 
QRD CL  C12 SING N N 12 
QRD N2  C14 SING N N 13 
QRD N2  C13 SING N N 14 
QRD C5  C13 SING N N 15 
QRD C5  C6  SING N N 16 
QRD C14 C15 SING N N 17 
QRD C13 O   DOUB N N 18 
QRD C12 C6  DOUB Y N 19 
QRD C12 C11 SING Y N 20 
QRD C6  C7  SING Y N 21 
QRD C15 C16 SING N N 22 
QRD C16 C17 SING N N 23 
QRD C11 C10 DOUB Y N 24 
QRD C7  C8  DOUB Y N 25 
QRD C17 N3  SING N N 26 
QRD C10 C8  SING Y N 27 
QRD C8  C9  SING N N 28 
QRD F   C9  SING N N 29 
QRD C9  F2  SING N N 30 
QRD C9  F1  SING N N 31 
QRD C7  H1  SING N N 32 
QRD N3  H2  SING N N 33 
QRD N3  H3  SING N N 34 
QRD C4  H5  SING N N 35 
QRD C2  H6  SING N N 36 
QRD C14 H7  SING N N 37 
QRD C14 H8  SING N N 38 
QRD C15 H9  SING N N 39 
QRD C15 H10 SING N N 40 
QRD C16 H11 SING N N 41 
QRD C16 H12 SING N N 42 
QRD C17 H13 SING N N 43 
QRD C17 H14 SING N N 44 
QRD N   H15 SING N N 45 
QRD C   H16 SING N N 46 
QRD C   H17 SING N N 47 
QRD C   H18 SING N N 48 
QRD C11 H19 SING N N 49 
QRD C10 H20 SING N N 50 
# 
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 
QRD InChI            InChI                1.06    "InChI=1S/C19H19ClF3N5O/c1-25-18-26-10-11-8-14(13-9-12(19(21,22)23)4-5-15(13)20)17(29)28(16(11)27-18)7-3-2-6-24/h4-5,8-10H,2-3,6-7,24H2,1H3,(H,25,26,27)" 
QRD InChIKey         InChI                1.06    HWGFCLUXIWWFKE-UHFFFAOYSA-N                                                                                                                               
QRD SMILES_CANONICAL CACTVS               3.385   "CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F"                                                                                                      
QRD SMILES           CACTVS               3.385   "CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F"                                                                                                      
QRD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(F)(F)F)CCCCN"                                                                                                    
QRD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(F)(F)F)CCCCN"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           QRD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QRD "Create component" 2022-11-14 PDBE 
QRD "Initial release"  2022-11-23 RCSB 
# 
