data_Q6G
#

_chem_comp.id                                   Q6G
_chem_comp.name                                 Selpercatinib
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H31 N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-24
_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                       525.602
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q6G
_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       6UE1
_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
Q6G  CAA  C1   C  0  1  N  N  N   0.998   8.315   -1.046   10.223  -0.785  -0.306  CAA  Q6G   1  
Q6G  CAB  C2   C  0  1  N  N  N   2.258   7.929   -1.800    8.813  -1.380  -0.327  CAB  Q6G   2  
Q6G  CAE  C3   C  0  1  N  N  N   3.375   8.895   -1.408    8.594  -2.125  -1.645  CAE  Q6G   3  
Q6G  OAC  O1   O  0  1  N  N  N   2.003   8.055   -3.189    8.663  -2.289   0.765  OAC  Q6G   4  
Q6G  CAD  C4   C  0  1  N  N  N   2.650   6.462   -1.514    7.783  -0.255  -0.200  CAD  Q6G   5  
Q6G  OAF  O2   O  0  1  N  N  N   3.867   6.164   -2.221    6.467  -0.810  -0.221  OAF  Q6G   6  
Q6G  CAG  C5   C  0  1  Y  N  N   4.314   4.872   -2.278    5.428   0.061  -0.117  CAG  Q6G   7  
Q6G  CAH  C6   C  0  1  Y  N  N   5.444   4.600   -3.052    4.110  -0.421  -0.125  CAH  Q6G   8  
Q6G  CAL  C7   C  0  1  Y  N  N   3.717   3.827   -1.590    5.671   1.390  -0.001  CAL  Q6G   9  
Q6G  NAK  N1   N  0  1  Y  N  N   4.289   2.561   -1.746    4.647   2.287   0.106  NAK  Q6G  10  
Q6G  NAO  N2   N  0  1  Y  N  N   3.845   1.438   -1.171    4.635   3.681   0.234  NAO  Q6G  11  
Q6G  CAN  C8   C  0  1  Y  N  N   4.615   0.428   -1.546    3.399   4.104   0.303  CAN  Q6G  12  
Q6G  CAM  C9   C  0  1  Y  N  N   5.529   0.954   -2.353    2.539   2.996   0.221  CAM  Q6G  13  
Q6G  CAP  C10  C  0  1  N  N  N   6.497   0.144   -2.922    1.107   3.023   0.257  CAP  Q6G  14  
Q6G  NAQ  N3   N  0  1  N  N  N   7.295  -0.531   -3.388   -0.028   3.045   0.286  NAQ  Q6G  15  
Q6G  CAJ  C11  C  0  1  Y  N  N   5.361   2.282   -2.497    3.352   1.856   0.097  CAJ  Q6G  16  
Q6G  CAI  C12  C  0  1  Y  N  N   5.969   3.306   -3.166    3.062   0.479  -0.018  CAI  Q6G  17  
Q6G  CAR  C13  C  0  1  Y  N  N   7.117   3.201   -3.982    1.659   0.004  -0.023  CAR  Q6G  18  
Q6G  CAS  C14  C  0  1  Y  N  N   8.269   2.522   -3.557    0.856   0.160   1.104  CAS  Q6G  19  
Q6G  NAT  N4   N  0  1  Y  N  N   9.401   2.460   -4.390   -0.393  -0.261   1.104  NAT  Q6G  20  
Q6G  CAW  C15  C  0  1  Y  N  N   7.162   3.854   -5.217    1.119  -0.603  -1.164  CAW  Q6G  21  
Q6G  CAV  C16  C  0  1  Y  N  N   8.286   3.798   -6.006   -0.195  -1.025  -1.124  CAV  Q6G  22  
Q6G  CAU  C17  C  0  1  Y  N  N   9.412   3.098   -5.589   -0.932  -0.844   0.043  CAU  Q6G  23  
Q6G  NAX  N5   N  0  1  N  N  N  10.476   3.051   -6.427   -2.256  -1.266   0.091  NAX  Q6G  24  
Q6G  CAY  C18  C  0  1  N  N  N  11.586   2.065   -6.230   -2.854  -0.986   1.404  CAY  Q6G  25  
Q6G  CBC  C19  C  0  1  N  N  N  10.508   3.959   -7.627   -2.371  -2.689  -0.260  CBC  Q6G  26  
Q6G  CBB  C20  C  0  1  N  N  R  11.858   3.854   -8.376   -3.756  -3.217   0.140  CBB  Q6G  27  
Q6G  CBA  C21  C  0  1  N  N  N  12.994   3.888   -7.340   -3.866  -3.290   1.684  CBA  Q6G  28  
Q6G  CAZ  C22  C  0  1  N  N  S  12.748   2.366   -7.202   -4.160  -1.774   1.568  CAZ  Q6G  29  
Q6G  NBA  N6   N  0  1  N  N  N  12.276   2.452   -8.598   -4.777  -2.172   0.294  NBA  Q6G  30  
Q6G  CBD  C23  C  0  1  N  N  N  11.178   1.522   -8.993   -4.832  -1.162  -0.741  CBD  Q6G  31  
Q6G  CBE  C24  C  0  1  Y  N  N  11.685   0.110   -9.316   -6.072  -0.325  -0.561  CBE  Q6G  32  
Q6G  CBF  C25  C  0  1  Y  N  N  10.794  -0.861   -9.747   -7.254  -0.690  -1.172  CBF  Q6G  33  
Q6G  NBG  N7   N  0  1  Y  N  N  11.263  -2.144  -10.064   -8.347   0.033  -1.017  NBG  Q6G  34  
Q6G  CBJ  C26  C  0  1  Y  N  N  13.040  -0.215   -9.186   -6.039   0.818   0.226  CBJ  Q6G  35  
Q6G  CBI  C27  C  0  1  Y  N  N  13.484  -1.493   -9.487   -7.200   1.558   0.366  CBI  Q6G  36  
Q6G  CBH  C28  C  0  1  Y  N  N  12.571  -2.441   -9.935   -8.356   1.128  -0.275  CBH  Q6G  37  
Q6G  OBK  O3   O  0  1  N  N  N  12.979  -3.695  -10.236   -9.502   1.842  -0.143  OBK  Q6G  38  
Q6G  CBL  C29  C  0  1  N  N  N  14.368  -3.812  -10.567  -10.654   1.351  -0.831  CBL  Q6G  39  
Q6G  H1   H1   H  0  1  N  N  N   1.175   8.224    0.036   10.379  -0.254   0.633  H1   Q6G  40  
Q6G  H2   H2   H  0  1  N  N  N   0.730   9.354   -1.287   10.956  -1.586  -0.396  H2   Q6G  41  
Q6G  H3   H3   H  0  1  N  N  N   0.175   7.647   -1.340   10.337  -0.092  -1.139  H3   Q6G  42  
Q6G  H4   H4   H  0  1  N  N  N   3.579   8.803   -0.331    8.709  -1.432  -2.478  H4   Q6G  43  
Q6G  H5   H5   H  0  1  N  N  N   4.286   8.652   -1.975    9.328  -2.926  -1.736  H5   Q6G  44  
Q6G  H6   H6   H  0  1  N  N  N   3.065   9.926   -1.636    7.590  -2.549  -1.661  H6   Q6G  45  
Q6G  H7   H7   H  0  1  N  N  N   1.760   8.952   -3.387    8.788  -1.884   1.634  H7   Q6G  46  
Q6G  H8   H8   H  0  1  N  N  N   1.849   5.791   -1.857    7.939   0.276   0.738  H8   Q6G  47  
Q6G  H9   H9   H  0  1  N  N  N   2.806   6.324   -0.434    7.898   0.438  -1.034  H9   Q6G  48  
Q6G  H10  H10  H  0  1  N  N  N   5.927   5.410   -3.578    3.915  -1.480  -0.213  H10  Q6G  49  
Q6G  H11  H11  H  0  1  N  N  N   2.851   3.983   -0.963    6.691   1.745   0.008  H11  Q6G  50  
Q6G  H12  H12  H  0  1  N  N  N   4.519  -0.608   -1.256    3.091   5.134   0.405  H12  Q6G  51  
Q6G  H13  H13  H  0  1  N  N  N   8.287   2.046   -2.588    1.261   0.630   1.988  H13  Q6G  52  
Q6G  H14  H14  H  0  1  N  N  N   6.301   4.411   -5.556    1.717  -0.738  -2.054  H14  Q6G  53  
Q6G  H15  H15  H  0  1  N  N  N   8.294   4.303   -6.960   -0.642  -1.501  -1.984  H15  Q6G  54  
Q6G  H16  H16  H  0  1  N  N  N  11.208   1.050   -6.420   -2.151  -1.273   2.192  H16  Q6G  55  
Q6G  H17  H17  H  0  1  N  N  N  11.952   2.132   -5.195   -3.056   0.085   1.493  H17  Q6G  56  
Q6G  H18  H18  H  0  1  N  N  N  10.363   4.997   -7.295   -2.225  -2.815  -1.336  H18  Q6G  57  
Q6G  H19  H19  H  0  1  N  N  N   9.695   3.676   -8.312   -1.597  -3.257   0.266  H19  Q6G  58  
Q6G  H20  H20  H  0  1  N  N  N  11.976   4.541   -9.227   -4.061  -4.127  -0.387  H20  Q6G  59  
Q6G  H21  H21  H  0  1  N  N  N  13.981   4.167   -7.739   -4.711  -3.877   2.037  H21  Q6G  60  
Q6G  H22  H22  H  0  1  N  N  N  12.783   4.478   -6.436   -2.928  -3.521   2.181  H22  Q6G  61  
Q6G  H23  H23  H  0  1  N  N  N  13.655   1.767   -7.036   -4.835  -1.375   2.333  H23  Q6G  62  
Q6G  H25  H25  H  0  1  N  N  N  10.676   1.928   -9.884   -3.950  -0.524  -0.673  H25  Q6G  63  
Q6G  H26  H26  H  0  1  N  N  N  10.457   1.456   -8.164   -4.857  -1.644  -1.718  H26  Q6G  64  
Q6G  H27  H27  H  0  1  N  N  N   9.743  -0.630   -9.838   -7.286  -1.579  -1.785  H27  Q6G  65  
Q6G  H28  H28  H  0  1  N  N  N  13.743   0.533   -8.850   -5.127   1.123   0.719  H28  Q6G  66  
Q6G  H29  H29  H  0  1  N  N  N  14.527  -1.749   -9.375   -7.210   2.452   0.971  H29  Q6G  67  
Q6G  H30  H30  H  0  1  N  N  N  14.604  -4.862  -10.795  -10.451   1.318  -1.902  H30  Q6G  68  
Q6G  H31  H31  H  0  1  N  N  N  14.589  -3.187  -11.445  -10.891   0.349  -0.475  H31  Q6G  69  
Q6G  H32  H32  H  0  1  N  N  N  14.977  -3.476   -9.715  -11.500   2.013  -0.642  H32  Q6G  70  
#   #
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
Q6G  CBL  OBK  SING  N  N   1  
Q6G  OBK  CBH  SING  N  N   2  
Q6G  NBG  CBH  DOUB  Y  N   3  
Q6G  NBG  CBF  SING  Y  N   4  
Q6G  CBH  CBI  SING  Y  N   5  
Q6G  CBF  CBE  DOUB  Y  N   6  
Q6G  CBI  CBJ  DOUB  Y  N   7  
Q6G  CBE  CBJ  SING  Y  N   8  
Q6G  CBE  CBD  SING  N  N   9  
Q6G  CBD  NBA  SING  N  N  10  
Q6G  NBA  CBB  SING  N  N  11  
Q6G  NBA  CAZ  SING  N  N  12  
Q6G  CBB  CBC  SING  N  N  13  
Q6G  CBB  CBA  SING  N  N  14  
Q6G  CBC  NAX  SING  N  N  15  
Q6G  CBA  CAZ  SING  N  N  16  
Q6G  CAZ  CAY  SING  N  N  17  
Q6G  NAX  CAY  SING  N  N  18  
Q6G  NAX  CAU  SING  N  N  19  
Q6G  CAV  CAU  DOUB  Y  N  20  
Q6G  CAV  CAW  SING  Y  N  21  
Q6G  CAU  NAT  SING  Y  N  22  
Q6G  CAW  CAR  DOUB  Y  N  23  
Q6G  NAT  CAS  DOUB  Y  N  24  
Q6G  CAR  CAS  SING  Y  N  25  
Q6G  CAR  CAI  SING  N  N  26  
Q6G  NAQ  CAP  TRIP  N  N  27  
Q6G  OAC  CAB  SING  N  N  28  
Q6G  CAI  CAH  DOUB  Y  N  29  
Q6G  CAI  CAJ  SING  Y  N  30  
Q6G  CAH  CAG  SING  Y  N  31  
Q6G  CAP  CAM  SING  N  N  32  
Q6G  CAJ  CAM  DOUB  Y  N  33  
Q6G  CAJ  NAK  SING  Y  N  34  
Q6G  CAM  CAN  SING  Y  N  35  
Q6G  CAG  OAF  SING  N  N  36  
Q6G  CAG  CAL  DOUB  Y  N  37  
Q6G  OAF  CAD  SING  N  N  38  
Q6G  CAB  CAD  SING  N  N  39  
Q6G  CAB  CAE  SING  N  N  40  
Q6G  CAB  CAA  SING  N  N  41  
Q6G  NAK  CAL  SING  Y  N  42  
Q6G  NAK  NAO  SING  Y  N  43  
Q6G  CAN  NAO  DOUB  Y  N  44  
Q6G  CAA  H1   SING  N  N  45  
Q6G  CAA  H2   SING  N  N  46  
Q6G  CAA  H3   SING  N  N  47  
Q6G  CAE  H4   SING  N  N  48  
Q6G  CAE  H5   SING  N  N  49  
Q6G  CAE  H6   SING  N  N  50  
Q6G  OAC  H7   SING  N  N  51  
Q6G  CAD  H8   SING  N  N  52  
Q6G  CAD  H9   SING  N  N  53  
Q6G  CAH  H10  SING  N  N  54  
Q6G  CAL  H11  SING  N  N  55  
Q6G  CAN  H12  SING  N  N  56  
Q6G  CAS  H13  SING  N  N  57  
Q6G  CAW  H14  SING  N  N  58  
Q6G  CAV  H15  SING  N  N  59  
Q6G  CAY  H16  SING  N  N  60  
Q6G  CAY  H17  SING  N  N  61  
Q6G  CBC  H18  SING  N  N  62  
Q6G  CBC  H19  SING  N  N  63  
Q6G  CBB  H20  SING  N  N  64  
Q6G  CBA  H21  SING  N  N  65  
Q6G  CBA  H22  SING  N  N  66  
Q6G  CAZ  H23  SING  N  N  67  
Q6G  CBD  H25  SING  N  N  68  
Q6G  CBD  H26  SING  N  N  69  
Q6G  CBF  H27  SING  N  N  70  
Q6G  CBJ  H28  SING  N  N  71  
Q6G  CBI  H29  SING  N  N  72  
Q6G  CBL  H30  SING  N  N  73  
Q6G  CBL  H31  SING  N  N  74  
Q6G  CBL  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
Q6G  SMILES            ACDLabs               12.01  "CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O"  
Q6G  InChI             InChI                 1.03   "InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+"  
Q6G  InChIKey          InChI                 1.03   XIIOFHFUYBLOLW-ZRZAMGCNSA-N  
Q6G  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1"  
Q6G  SMILES            CACTVS                3.385  "COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1"  
Q6G  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O"  
Q6G  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)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
Q6G  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile"  
Q6G  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[6-[(1~{S},5~{R})-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]-6-(2-methyl-2-oxidanyl-propoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q6G  "Create component"  2019-09-24  RCSB  
Q6G  "Modify name"       2020-08-20  RCSB  
Q6G  "Modify synonyms"   2020-08-20  RCSB  
Q6G  "Initial release"   2020-11-11  RCSB  
Q6G  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     Q6G
_pdbx_chem_comp_synonyms.name        "6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
