data_QCR
# 
_chem_comp.id                                    QCR 
_chem_comp.name                                  "(3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 F N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-07 
_chem_comp.pdbx_modified_date                    2022-07-22 
_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                        412.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QCR 
_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        8D73 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
QCR F   F1  F 0 1 N N N -7.782  20.435 0.049  5.233  1.416  1.616  F   QCR 1  
QCR C16 C1  C 0 1 N N S -7.977  20.516 1.399  5.680  0.825  0.430  C16 QCR 2  
QCR C15 C2  C 0 1 N N R -6.997  21.600 1.908  5.359  1.744  -0.752 C15 QCR 3  
QCR O   O1  O 0 1 N N N -7.071  22.729 1.076  5.970  3.019  -0.545 O   QCR 4  
QCR C14 C3  C 0 1 N N N -5.512  21.173 1.794  3.841  1.914  -0.859 C14 QCR 5  
QCR C13 C4  C 0 1 N N N -5.281  19.679 2.081  3.189  0.539  -1.020 C13 QCR 6  
QCR C17 C5  C 0 1 N N N -7.632  19.151 2.006  4.974  -0.519 0.232  C17 QCR 7  
QCR N6  N1  N 0 1 N N N -6.308  18.857 1.407  3.525  -0.302 0.136  N6  QCR 8  
QCR C10 C6  C 0 1 Y N N -5.979  17.503 1.232  2.846  -1.507 0.087  C10 QCR 9  
QCR N4  N2  N 0 1 Y N N -6.893  16.627 0.694  1.524  -1.500 -0.006 N4  QCR 10 
QCR N5  N3  N 0 1 Y N N -4.697  17.050 1.461  3.533  -2.638 0.129  N5  QCR 11 
QCR C11 C7  C 0 1 Y N N -4.378  15.730 1.199  2.919  -3.812 0.084  C11 QCR 12 
QCR C12 C8  C 0 1 Y N N -5.312  14.850 0.695  1.541  -3.849 -0.008 C12 QCR 13 
QCR C9  C9  C 0 1 Y N N -6.592  15.307 0.417  0.843  -2.640 -0.056 C9  QCR 14 
QCR N3  N4  N 0 1 N N N -7.575  14.407 -0.040 -0.540 -2.630 -0.154 N3  QCR 15 
QCR C8  C10 C 0 1 Y N N -8.996  14.531 0.111  -1.234 -1.425 -0.090 C8  QCR 16 
QCR C7  C11 C 0 1 Y N N -9.731  15.645 0.558  -2.616 -1.441 -0.079 C7  QCR 17 
QCR N7  N5  N 0 1 Y N N -9.691  13.370 -0.172 -0.550 -0.284 -0.034 N7  QCR 18 
QCR C18 C12 C 0 1 Y N N -11.066 13.304 -0.030 -1.133 0.892  0.029  C18 QCR 19 
QCR C19 C13 C 0 1 Y N N -11.817 14.384 0.395  -2.527 0.979  0.040  C19 QCR 20 
QCR C1  C14 C 0 1 Y N N -13.216 14.281 0.513  -3.229 2.201  0.106  C1  QCR 21 
QCR N   N6  N 0 1 N N N -13.968 13.094 0.271  -2.548 3.404  0.164  N   QCR 22 
QCR C   C15 C 0 1 N N N -15.383 12.999 0.683  -3.292 4.665  0.233  C   QCR 23 
QCR C6  C16 C 0 1 Y N N -11.134 15.593 0.690  -3.293 -0.218 -0.014 C6  QCR 24 
QCR C2  C17 C 0 1 Y N N -11.915 16.678 1.102  -4.694 -0.105 0.003  C2  QCR 25 
QCR N2  N7  N 0 1 Y N N -13.286 16.518 1.203  -5.234 1.091  0.067  N2  QCR 26 
QCR N1  N8  N 0 1 Y N N -13.900 15.406 0.934  -4.552 2.174  0.110  N1  QCR 27 
QCR C3  C18 C 0 1 N N N -11.425 18.056 1.491  -5.563 -1.335 -0.051 C3  QCR 28 
QCR C5  C19 C 0 1 N N N -11.305 18.137 3.028  -6.436 -1.399 1.204  C5  QCR 29 
QCR C4  C20 C 0 1 N N N -12.398 19.118 0.989  -6.456 -1.275 -1.291 C4  QCR 30 
QCR H1  H1  H 0 1 N N N -9.009  20.794 1.660  6.757  0.666  0.486  H1  QCR 31 
QCR H2  H2  H 0 1 N N N -7.231  21.848 2.954  5.742  1.301  -1.672 H2  QCR 32 
QCR H3  H3  H 0 1 N N N -6.469  23.394 1.389  5.808  3.652  -1.257 H3  QCR 33 
QCR H4  H4  H 0 1 N N N -5.164  21.390 0.773  3.464  2.392  0.045  H4  QCR 34 
QCR H5  H5  H 0 1 N N N -4.924  21.761 2.514  3.604  2.533  -1.724 H5  QCR 35 
QCR H6  H6  H 0 1 N N N -5.334  19.506 3.166  2.107  0.655  -1.082 H6  QCR 36 
QCR H7  H7  H 0 1 N N N -4.286  19.389 1.712  3.556  0.067  -1.931 H7  QCR 37 
QCR H8  H8  H 0 1 N N N -7.568  19.209 3.103  5.333  -0.985 -0.686 H8  QCR 38 
QCR H9  H9  H 0 1 N N N -8.374  18.391 1.722  5.189  -1.170 1.079  H9  QCR 39 
QCR H10 H10 H 0 1 N N N -3.375  15.381 1.394  3.489  -4.728 0.118  H10 QCR 40 
QCR H11 H11 H 0 1 N N N -5.050  13.817 0.519  1.016  -4.792 -0.047 H11 QCR 41 
QCR H12 H12 H 0 1 N N N -7.247  13.594 -0.521 -1.025 -3.463 -0.267 H12 QCR 42 
QCR H13 H13 H 0 1 N N N -9.210  16.558 0.805  -3.159 -2.374 -0.121 H13 QCR 43 
QCR H14 H14 H 0 1 N N N -11.570 12.377 -0.259 -0.534 1.790  0.073  H14 QCR 44 
QCR H15 H15 H 0 1 N N N -13.947 12.940 -0.717 -1.578 3.413  0.160  H15 QCR 45 
QCR H16 H16 H 0 1 N N N -15.780 12.010 0.408  -2.591 5.498  0.272  H16 QCR 46 
QCR H17 H17 H 0 1 N N N -15.458 13.134 1.772  -3.923 4.762  -0.650 H17 QCR 47 
QCR H18 H18 H 0 1 N N N -15.966 13.782 0.176  -3.914 4.671  1.127  H18 QCR 48 
QCR H19 H19 H 0 1 N N N -10.435 18.231 1.045  -4.932 -2.223 -0.100 H19 QCR 49 
QCR H20 H20 H 0 1 N N N -10.602 17.369 3.382  -5.799 -1.442 2.088  H20 QCR 50 
QCR H21 H21 H 0 1 N N N -10.935 19.132 3.315  -7.066 -0.511 1.253  H21 QCR 51 
QCR H22 H22 H 0 1 N N N -12.292 17.968 3.482  -7.064 -2.289 1.165  H22 QCR 52 
QCR H23 H23 H 0 1 N N N -12.033 20.115 1.276  -5.834 -1.230 -2.185 H23 QCR 53 
QCR H24 H24 H 0 1 N N N -12.474 19.057 -0.107 -7.084 -2.165 -1.331 H24 QCR 54 
QCR H25 H25 H 0 1 N N N -13.389 18.947 1.435  -7.087 -0.387 -1.242 H25 QCR 55 
# 
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 
QCR N7  C18 DOUB Y N 1  
QCR N7  C8  SING Y N 2  
QCR N3  C8  SING N N 3  
QCR N3  C9  SING N N 4  
QCR C18 C19 SING Y N 5  
QCR F   C16 SING N N 6  
QCR C8  C7  DOUB Y N 7  
QCR N   C1  SING N N 8  
QCR N   C   SING N N 9  
QCR C19 C1  DOUB Y N 10 
QCR C19 C6  SING Y N 11 
QCR C9  N4  DOUB Y N 12 
QCR C9  C12 SING Y N 13 
QCR C1  N1  SING Y N 14 
QCR C7  C6  SING Y N 15 
QCR C6  C2  DOUB Y N 16 
QCR N4  C10 SING Y N 17 
QCR C12 C11 DOUB Y N 18 
QCR N1  N2  DOUB Y N 19 
QCR C4  C3  SING N N 20 
QCR O   C15 SING N N 21 
QCR C2  N2  SING Y N 22 
QCR C2  C3  SING N N 23 
QCR C11 N5  SING Y N 24 
QCR C10 N6  SING N N 25 
QCR C10 N5  DOUB Y N 26 
QCR C16 C15 SING N N 27 
QCR C16 C17 SING N N 28 
QCR N6  C17 SING N N 29 
QCR N6  C13 SING N N 30 
QCR C3  C5  SING N N 31 
QCR C14 C15 SING N N 32 
QCR C14 C13 SING N N 33 
QCR C16 H1  SING N N 34 
QCR C15 H2  SING N N 35 
QCR O   H3  SING N N 36 
QCR C14 H4  SING N N 37 
QCR C14 H5  SING N N 38 
QCR C13 H6  SING N N 39 
QCR C13 H7  SING N N 40 
QCR C17 H8  SING N N 41 
QCR C17 H9  SING N N 42 
QCR C11 H10 SING N N 43 
QCR C12 H11 SING N N 44 
QCR N3  H12 SING N N 45 
QCR C7  H13 SING N N 46 
QCR C18 H14 SING N N 47 
QCR N   H15 SING N N 48 
QCR C   H16 SING N N 49 
QCR C   H17 SING N N 50 
QCR C   H18 SING N N 51 
QCR C3  H19 SING N N 52 
QCR C5  H20 SING N N 53 
QCR C5  H21 SING N N 54 
QCR C5  H22 SING N N 55 
QCR C4  H23 SING N N 56 
QCR C4  H24 SING N N 57 
QCR C4  H25 SING N N 58 
# 
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 
QCR SMILES           ACDLabs              12.01 "CC(C)c1nnc(NC)c2cnc(cc12)Nc1nc(ncc1)N1CCC(O)C(F)C1"                                                                                                                                             
QCR InChI            InChI                1.03  "InChI=1S/C20H25FN8O/c1-11(2)18-12-8-17(24-9-13(12)19(22-3)28-27-18)25-16-4-6-23-20(26-16)29-7-5-15(30)14(21)10-29/h4,6,8-9,11,14-15,30H,5,7,10H2,1-3H3,(H,22,28)(H,23,24,25,26)/t14-,15+/m0/s1" 
QCR InChIKey         InChI                1.03  NWYLBGFZOQANJV-LSDHHAIUSA-N                                                                                                                                                                      
QCR SMILES_CANONICAL CACTVS               3.385 "CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[C@@H](O)[C@@H](F)C4)ncc12"                                                                                                                                   
QCR SMILES           CACTVS               3.385 "CNc1nnc(C(C)C)c2cc(Nc3ccnc(n3)N4CC[CH](O)[CH](F)C4)ncc12"                                                                                                                                       
QCR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CC[C@H]([C@H](C4)F)O"                                                                                                                                     
QCR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1c2cc(ncc2c(nn1)NC)Nc3ccnc(n3)N4CCC(C(C4)F)O"                                                                                                                                             
# 
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 
QCR "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol"         
QCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},4~{R})-3-fluoranyl-1-[4-[[4-(methylamino)-1-propan-2-yl-pyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QCR "Create component" 2022-06-07 RCSB 
QCR "Initial release"  2022-07-27 RCSB 
# 
