data_Q4J
#

_chem_comp.id                                   Q4J
_chem_comp.name                                 Pralsetinib
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H32 F N9 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "BLU-667; trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-20
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       533.600
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q4J
_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       6UDH
_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
Q4J  CAA  C1   C  0  1  Y  N  N   5.376   1.574   -2.215  -2.635  -4.169  -0.996  CAA  Q4J   1  
Q4J  CBA  C2   C  0  1  N  N  N  13.044   5.545   -7.785   1.510   1.142  -3.120  CBA  Q4J   2  
Q4J  CAB  C3   C  0  1  Y  N  N   5.534   0.256   -1.983  -1.444  -3.829  -1.540  CAB  Q4J   3  
Q4J  CBB  C4   C  0  1  Y  N  N  13.073   2.921   -8.876   2.965  -1.052  -0.981  CBB  Q4J   4  
Q4J  CBC  C5   C  0  1  Y  N  N  13.131   1.643   -9.392   4.182  -1.355  -0.396  CBC  Q4J   5  
Q4J  CBD  C6   C  0  1  Y  N  N  11.955   0.932   -9.597   4.973  -0.323   0.094  CBD  Q4J   6  
Q4J  CBM  C7   C  0  1  N  N  N   6.529  -0.693   -2.575  -0.476  -4.766  -2.215  CBM  Q4J   7  
Q4J  NAC  N1   N  0  1  Y  N  N   4.679  -0.164   -1.083  -1.276  -2.500  -1.371  NAC  Q4J   8  
Q4J  NAD  N2   N  0  1  Y  N  N   3.950   0.897   -0.744  -2.401  -2.002  -0.701  NAD  Q4J   9  
Q4J  CAE  C8   C  0  1  Y  N  N   4.346   1.982   -1.422  -3.218  -3.003  -0.474  CAE  Q4J  10  
Q4J  NAF  N3   N  0  1  N  N  N   3.708   3.174   -1.217  -4.457  -2.923   0.175  NAF  Q4J  11  
Q4J  C6   C9   C  0  1  Y  N  N   3.995   4.330   -1.777  -4.869  -1.725   0.737  C6   Q4J  12  
Q4J  N1   N4   N  0  1  Y  N  N   5.082   4.485   -2.546  -4.149  -0.619   0.572  N1   Q4J  13  
Q4J  C5   C10  C  0  1  Y  N  N   3.191   5.442   -1.584  -6.049  -1.659   1.481  C5   Q4J  14  
Q4J  C4   C11  C  0  1  Y  N  N   3.570   6.659   -2.125  -6.416  -0.442   2.021  C4   Q4J  15  
Q4J  CAM  C12  C  0  1  N  N  N   2.730   7.803   -1.919  -7.680  -0.317   2.832  CAM  Q4J  16  
Q4J  N3   N5   N  0  1  Y  N  N   4.669   6.739   -2.915  -5.643   0.616   1.817  N3   Q4J  17  
Q4J  C2   C13  C  0  1  Y  N  N   5.415   5.632   -3.141  -4.541   0.523   1.101  C2   Q4J  18  
Q4J  CAN  C14  C  0  1  N  N  N   6.723   5.560   -3.759  -3.694   1.753   0.896  CAN  Q4J  19  
Q4J  CAS  C15  C  0  1  N  N  N   7.017   4.401   -4.677  -2.295   1.509   1.466  CAS  Q4J  20  
Q4J  CAR  C16  C  0  1  N  N  N   8.102   4.750   -5.718  -1.436   2.758   1.258  CAR  Q4J  21  
Q4J  CAO  C17  C  0  1  N  N  N   7.309   6.814   -4.212  -3.590   2.058  -0.599  CAO  Q4J  22  
Q4J  CAP  C18  C  0  1  N  N  N   8.864   6.750   -4.376  -2.731   3.307  -0.807  CAP  Q4J  23  
Q4J  CAQ  C19  C  0  1  N  N  N   9.330   5.451   -5.093  -1.332   3.063  -0.237  CAQ  Q4J  24  
Q4J  OAU  O1   O  0  1  N  N  N   9.933   4.555   -4.186  -0.529   4.229  -0.431  OAU  Q4J  25  
Q4J  CAV  C20  C  0  1  N  N  N  11.102   4.928   -3.465  -0.460   4.669  -1.789  CAV  Q4J  26  
Q4J  CAT  C21  C  0  1  N  N  N  10.232   5.688   -6.276  -0.698   1.894  -0.946  CAT  Q4J  27  
Q4J  OAX  O2   O  0  1  N  N  N  10.114   6.703   -6.951  -1.391   1.101  -1.547  OAX  Q4J  28  
Q4J  NAW  N6   N  0  1  N  N  N  10.954   4.667   -6.682   0.639   1.729  -0.911  NAW  Q4J  29  
Q4J  CAY  C22  C  0  1  N  N  S  11.718   4.772   -7.982   1.266   0.658  -1.689  CAY  Q4J  30  
Q4J  CAZ  C23  C  0  1  Y  N  N  11.860   3.499   -8.507   2.580   0.279  -1.056  CAZ  Q4J  31  
Q4J  CBF  C24  C  0  1  Y  N  N  10.711   2.789   -8.726   3.414   1.254  -0.543  CBF  Q4J  32  
Q4J  NBE  N7   N  0  1  Y  N  N  10.787   1.492   -9.256   4.571   0.935   0.004  NBE  Q4J  33  
Q4J  NBG  N8   N  0  1  Y  N  N  12.003  -0.334  -10.038   6.204  -0.616   0.688  NBG  Q4J  34  
Q4J  NBH  N9   N  0  1  Y  N  N  13.045  -0.947  -10.366   6.761  -1.891   0.848  NBH  Q4J  35  
Q4J  CBI  C25  C  0  1  Y  N  N  12.816  -2.206  -10.612   7.921  -1.762   1.440  CBI  Q4J  36  
Q4J  CBJ  C26  C  0  1  Y  N  N  11.523  -2.362  -10.407   8.145  -0.400   1.678  CBJ  Q4J  37  
Q4J  FBL  F1   F  0  1  N  N  N  10.885  -3.485  -10.578   9.235   0.134   2.273  FBL  Q4J  38  
Q4J  CBK  C27  C  0  1  Y  N  N  11.006  -1.211  -10.002   7.078   0.288   1.209  CBK  Q4J  39  
Q4J  H1   H1   H  0  1  N  N  N   5.951   2.185   -2.894  -3.062  -5.160  -0.972  H1   Q4J  40  
Q4J  H2   H2   H  0  1  N  N  N  12.831   6.539   -7.366   2.168   2.011  -3.102  H2   Q4J  41  
Q4J  H3   H3   H  0  1  N  N  N  13.694   4.988   -7.094   1.976   0.345  -3.699  H3   Q4J  42  
Q4J  H4   H4   H  0  1  N  N  N  13.551   5.657   -8.755   0.560   1.416  -3.578  H4   Q4J  43  
Q4J  H5   H5   H  0  1  N  N  N  13.986   3.485   -8.756   2.332  -1.833  -1.375  H5   Q4J  44  
Q4J  H6   H6   H  0  1  N  N  N  14.085   1.198   -9.635   4.513  -2.381  -0.321  H6   Q4J  45  
Q4J  H7   H7   H  0  1  N  N  N   7.442  -0.698   -1.962  -0.705  -4.819  -3.280  H7   Q4J  46  
Q4J  H8   H8   H  0  1  N  N  N   6.100  -1.705   -2.601   0.541  -4.398  -2.079  H8   Q4J  47  
Q4J  H9   H9   H  0  1  N  N  N   6.776  -0.374   -3.598  -0.566  -5.759  -1.774  H9   Q4J  48  
Q4J  H10  H10  H  0  1  N  N  N   4.592  -1.093   -0.724  -0.511  -1.981  -1.663  H10  Q4J  49  
Q4J  H11  H11  H  0  1  N  N  N   2.942   3.167   -0.574  -5.027  -3.706   0.231  H11  Q4J  50  
Q4J  H12  H12  H  0  1  N  N  N   2.276   5.360   -1.016  -6.659  -2.537   1.630  H12  Q4J  51  
Q4J  H13  H13  H  0  1  N  N  N   3.132   8.659   -2.481  -7.458  -0.507   3.882  H13  Q4J  52  
Q4J  H14  H14  H  0  1  N  N  N   1.712   7.579   -2.271  -8.085   0.689   2.722  H14  Q4J  53  
Q4J  H15  H15  H  0  1  N  N  N   2.702   8.049   -0.847  -8.412  -1.044   2.478  H15  Q4J  54  
Q4J  H16  H16  H  0  1  N  N  N   7.362   5.317   -2.897  -4.153   2.599   1.409  H16  Q4J  55  
Q4J  H17  H17  H  0  1  N  N  N   6.093   4.123   -5.206  -2.369   1.292   2.531  H17  Q4J  56  
Q4J  H18  H18  H  0  1  N  N  N   7.364   3.549   -4.074  -1.837   0.664   0.953  H18  Q4J  57  
Q4J  H19  H19  H  0  1  N  N  N   7.662   5.418   -6.473  -1.894   3.604   1.771  H19  Q4J  58  
Q4J  H20  H20  H  0  1  N  N  N   8.437   3.820   -6.202  -0.439   2.585   1.664  H20  Q4J  59  
Q4J  H21  H21  H  0  1  N  N  N   7.068   7.597   -3.478  -3.132   1.212  -1.112  H21  Q4J  60  
Q4J  H22  H22  H  0  1  N  N  N   6.866   7.074   -5.185  -4.587   2.231  -1.005  H22  Q4J  61  
Q4J  H23  H23  H  0  1  N  N  N   9.327   6.789   -3.379  -2.657   3.524  -1.872  H23  Q4J  62  
Q4J  H24  H24  H  0  1  N  N  N   9.193   7.617   -4.967  -3.189   4.153  -0.294  H24  Q4J  63  
Q4J  H25  H25  H  0  1  N  N  N  11.414   4.097   -2.815  -0.127   3.845  -2.421  H25  Q4J  64  
Q4J  H26  H26  H  0  1  N  N  N  11.910   5.162   -4.173  -1.446   5.000  -2.114  H26  Q4J  65  
Q4J  H27  H27  H  0  1  N  N  N  10.886   5.813   -2.849   0.245   5.496  -1.868  H27  Q4J  66  
Q4J  H28  H28  H  0  1  N  N  N  10.997   3.830   -6.137   1.187   2.320  -0.371  H28  Q4J  67  
Q4J  H29  H29  H  0  1  N  N  N  11.103   5.371   -8.670   0.608  -0.211  -1.707  H29  Q4J  68  
Q4J  H30  H30  H  0  1  N  N  N   9.751   3.225   -8.492   3.119   2.292  -0.599  H30  Q4J  69  
Q4J  H31  H31  H  0  1  N  N  N  13.529  -2.957  -10.917   8.591  -2.567   1.700  H31  Q4J  70  
Q4J  H32  H32  H  0  1  N  N  N   9.985  -1.024   -9.704   6.946   1.359   1.238  H32  Q4J  71  
#   #
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
Q4J  CBI  CBJ  SING  Y  N   1  
Q4J  CBI  NBH  DOUB  Y  N   2  
Q4J  FBL  CBJ  SING  N  N   3  
Q4J  CBJ  CBK  DOUB  Y  N   4  
Q4J  NBH  NBG  SING  Y  N   5  
Q4J  NBG  CBK  SING  Y  N   6  
Q4J  NBG  CBD  SING  N  N   7  
Q4J  CBD  CBC  DOUB  Y  N   8  
Q4J  CBD  NBE  SING  Y  N   9  
Q4J  CBC  CBB  SING  Y  N  10  
Q4J  NBE  CBF  DOUB  Y  N  11  
Q4J  CBB  CAZ  DOUB  Y  N  12  
Q4J  CBF  CAZ  SING  Y  N  13  
Q4J  CAZ  CAY  SING  N  N  14  
Q4J  CAY  CBA  SING  N  N  15  
Q4J  CAY  NAW  SING  N  N  16  
Q4J  OAX  CAT  DOUB  N  N  17  
Q4J  NAW  CAT  SING  N  N  18  
Q4J  CAT  CAQ  SING  N  N  19  
Q4J  CAR  CAQ  SING  N  N  20  
Q4J  CAR  CAS  SING  N  N  21  
Q4J  CAQ  CAP  SING  N  N  22  
Q4J  CAQ  OAU  SING  N  N  23  
Q4J  CAS  CAN  SING  N  N  24  
Q4J  CAP  CAO  SING  N  N  25  
Q4J  CAO  CAN  SING  N  N  26  
Q4J  OAU  CAV  SING  N  N  27  
Q4J  CAN  C2   SING  N  N  28  
Q4J  C2   N3   DOUB  Y  N  29  
Q4J  C2   N1   SING  Y  N  30  
Q4J  N3   C4   SING  Y  N  31  
Q4J  CBM  CAB  SING  N  N  32  
Q4J  N1   C6   DOUB  Y  N  33  
Q4J  CAA  CAB  DOUB  Y  N  34  
Q4J  CAA  CAE  SING  Y  N  35  
Q4J  C4   CAM  SING  N  N  36  
Q4J  C4   C5   DOUB  Y  N  37  
Q4J  CAB  NAC  SING  Y  N  38  
Q4J  C6   C5   SING  Y  N  39  
Q4J  C6   NAF  SING  N  N  40  
Q4J  CAE  NAF  SING  N  N  41  
Q4J  CAE  NAD  DOUB  Y  N  42  
Q4J  NAC  NAD  SING  Y  N  43  
Q4J  CAA  H1   SING  N  N  44  
Q4J  CBA  H2   SING  N  N  45  
Q4J  CBA  H3   SING  N  N  46  
Q4J  CBA  H4   SING  N  N  47  
Q4J  CBB  H5   SING  N  N  48  
Q4J  CBC  H6   SING  N  N  49  
Q4J  CBM  H7   SING  N  N  50  
Q4J  CBM  H8   SING  N  N  51  
Q4J  CBM  H9   SING  N  N  52  
Q4J  NAC  H10  SING  N  N  53  
Q4J  NAF  H11  SING  N  N  54  
Q4J  C5   H12  SING  N  N  55  
Q4J  CAM  H13  SING  N  N  56  
Q4J  CAM  H14  SING  N  N  57  
Q4J  CAM  H15  SING  N  N  58  
Q4J  CAN  H16  SING  N  N  59  
Q4J  CAS  H17  SING  N  N  60  
Q4J  CAS  H18  SING  N  N  61  
Q4J  CAR  H19  SING  N  N  62  
Q4J  CAR  H20  SING  N  N  63  
Q4J  CAO  H21  SING  N  N  64  
Q4J  CAO  H22  SING  N  N  65  
Q4J  CAP  H23  SING  N  N  66  
Q4J  CAP  H24  SING  N  N  67  
Q4J  CAV  H25  SING  N  N  68  
Q4J  CAV  H26  SING  N  N  69  
Q4J  CAV  H27  SING  N  N  70  
Q4J  NAW  H28  SING  N  N  71  
Q4J  CAY  H29  SING  N  N  72  
Q4J  CBF  H30  SING  N  N  73  
Q4J  CBI  H31  SING  N  N  74  
Q4J  CBK  H32  SING  N  N  75  
#   #
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
Q4J  SMILES            ACDLabs               12.01  "c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C"  
Q4J  InChI             InChI                 1.03   "InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1"  
Q4J  InChIKey          InChI                 1.03   GBLBJPZSROAGMF-BATDWUPUSA-N  
Q4J  SMILES_CANONICAL  CACTVS                3.385  "CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5"  
Q4J  SMILES            CACTVS                3.385  "CO[C]1(CC[CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[CH](C)c4ccc(nc4)n5cc(F)cn5"  
Q4J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H](C)c4ccc(nc4)n5cc(cn5)F)OC)C"  
Q4J  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)OC)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
Q4J  "SYSTEMATIC NAME"  ACDLabs               12.01  "trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide"  
Q4J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[(1~{S})-1-[6-(4-fluoranylpyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q4J  "Create component"  2019-09-20  RCSB  
Q4J  "Modify name"       2020-08-20  RCSB  
Q4J  "Modify synonyms"   2020-08-20  RCSB  
Q4J  "Initial release"   2020-11-11  RCSB  
Q4J  "Modify synonyms"   2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  Q4J  BLU-667                                                                                                                                                               PDB  ?  
2  Q4J  "trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide"  PDB  ?  
##
