data_HKT
#

_chem_comp.id                                   HKT
_chem_comp.name                                 "1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 F N3 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Vonoprazan
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-10-20
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       345.391
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HKT
_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       5YLU
_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
HKT  CAL  C1   C  0  1  Y  N  N  49.366  -16.072  -2.775   0.897  -0.902  -0.041  CAL  HKT   1  
HKT  CAM  C2   C  0  1  Y  N  N  49.215  -17.279  -3.642   2.066  -0.080  -0.419  CAM  HKT   2  
HKT  CAN  C3   C  0  1  Y  N  N  48.440  -14.522  -5.471  -1.619   1.834   0.264  CAN  HKT   3  
HKT  CAO  C4   C  0  1  Y  N  N  49.076  -14.034  -1.882  -1.049  -1.526   0.830  CAO  HKT   4  
HKT  CAP  C5   C  0  1  Y  N  N  49.983  -14.713  -1.067  -0.525  -2.602   0.204  CAP  HKT   5  
HKT  CAQ  C6   C  0  1  Y  N  N  50.152  -15.979  -1.629   0.709  -2.217  -0.345  CAQ  HKT   6  
HKT  CAR  C7   C  0  1  Y  N  N  50.279  -17.858  -4.319   3.330  -0.377   0.099  CAR  HKT   7  
HKT  CAS  C8   C  0  1  Y  N  N  47.950  -17.868  -3.701   1.914   0.992  -1.298  CAS  HKT   8  
HKT  CAT  C9   C  0  1  Y  N  N  48.314  -15.590  -6.374  -2.967   1.641   0.500  CAT  HKT   9  
HKT  CAU  C10  C  0  1  Y  N  N  49.260  -13.470  -5.879  -1.227   2.659  -0.780  CAU  HKT  10  
HKT  CAV  C11  C  0  1  N  N  N  50.670  -14.169   0.187  -1.152  -3.969   0.112  CAV  HKT  11  
HKT  CAW  C12  C  0  1  Y  N  N  50.041  -19.006  -5.064   4.418   0.397  -0.259  CAW  HKT  12  
HKT  CAX  C13  C  0  1  Y  N  N  47.696  -19.003  -4.442   3.009   1.756  -1.647  CAX  HKT  13  
HKT  CAY  C14  C  0  1  Y  N  N  49.898  -13.509  -7.125  -2.211   3.255  -1.554  CAY  HKT  14  
HKT  CAZ  C15  C  0  1  Y  N  N  48.762  -19.570  -5.124   4.257   1.462  -1.127  CAZ  HKT  15  
HKT  CBA  C16  C  0  1  Y  N  N  49.724  -14.600  -7.969  -3.539   3.010  -1.261  CBA  HKT  16  
HKT  CBB  C17  C  0  1  N  N  N  49.732  -15.715   1.740  -2.622  -5.364  -1.213  CBB  HKT  17  
HKT  FAB  F1   F  0  1  N  N  N  51.529  -17.345  -4.284   3.487  -1.416   0.948  FAB  HKT  18  
HKT  NAI  N1   N  0  1  Y  N  N  48.750  -14.894  -2.857  -0.188  -0.479   0.684  NAI  HKT  19  
HKT  NAJ  N2   N  0  1  Y  N  N  48.930  -15.609  -7.580  -3.875   2.225  -0.257  NAJ  HKT  20  
HKT  NAK  N3   N  0  1  N  N  N  49.830  -14.288   1.396  -1.994  -4.042  -1.090  NAK  HKT  21  
HKT  OAC  O1   O  0  1  N  N  N  47.186  -13.205  -3.685   0.806   1.747   1.070  OAC  HKT  22  
HKT  OAD  O2   O  0  1  N  N  N  46.517  -15.338  -3.984  -1.008   0.895   2.563  OAD  HKT  23  
HKT  SAA  S1   S  0  1  N  N  N  47.696  -14.505  -4.019  -0.413   1.049   1.281  SAA  HKT  24  
HKT  H1   H1   H  0  1  N  N  N  48.712  -13.025  -1.754  -1.993  -1.497   1.353  H1   HKT  25  
HKT  H2   H2   H  0  1  N  N  N  50.789  -16.759  -1.239   1.384  -2.847  -0.906  H2   HKT  26  
HKT  H3   H3   H  0  1  N  N  N  47.141  -17.418  -3.146   0.941   1.224  -1.706  H3   HKT  27  
HKT  H4   H4   H  0  1  N  N  N  47.699  -16.433  -6.095  -3.280   1.004   1.314  H4   HKT  28  
HKT  H5   H5   H  0  1  N  N  N  49.404  -12.619  -5.229  -0.181   2.832  -0.985  H5   HKT  29  
HKT  H6   H6   H  0  1  N  N  N  51.602  -14.731   0.349  -0.368  -4.725   0.053  H6   HKT  30  
HKT  H7   H7   H  0  1  N  N  N  50.906  -13.107   0.026  -1.764  -4.148   0.996  H7   HKT  31  
HKT  H8   H8   H  0  1  N  N  N  50.854  -19.469  -5.604   5.395   0.170   0.140  H8   HKT  32  
HKT  H9   H9   H  0  1  N  N  N  46.706  -19.433  -4.489   2.892   2.586  -2.329  H9   HKT  33  
HKT  H10  H10  H  0  1  N  N  N  50.528  -12.687  -7.432  -1.942   3.904  -2.375  H10  HKT  34  
HKT  H11  H11  H  0  1  N  N  N  48.602  -20.462  -5.711   5.110   2.064  -1.403  H11  HKT  35  
HKT  H12  H12  H  0  1  N  N  N  50.222  -14.635  -8.927  -4.311   3.471  -1.860  H12  HKT  36  
HKT  H13  H13  H  0  1  N  N  N  49.110  -15.834   2.640  -1.849  -6.129  -1.281  H13  HKT  37  
HKT  H14  H14  H  0  1  N  N  N  49.275  -16.263   0.903  -3.245  -5.553  -0.338  H14  HKT  38  
HKT  H15  H15  H  0  1  N  N  N  50.738  -16.115   1.934  -3.240  -5.391  -2.111  H15  HKT  39  
HKT  H16  H16  H  0  1  N  N  N  50.249  -13.784   2.152  -2.688  -3.310  -1.090  H16  HKT  40  
#   #
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
HKT  CBA  NAJ  DOUB  Y  N   1  
HKT  CBA  CAY  SING  Y  N   2  
HKT  NAJ  CAT  SING  Y  N   3  
HKT  CAY  CAU  DOUB  Y  N   4  
HKT  CAT  CAN  DOUB  Y  N   5  
HKT  CAU  CAN  SING  Y  N   6  
HKT  CAN  SAA  SING  N  N   7  
HKT  CAZ  CAW  DOUB  Y  N   8  
HKT  CAZ  CAX  SING  Y  N   9  
HKT  CAW  CAR  SING  Y  N  10  
HKT  CAX  CAS  DOUB  Y  N  11  
HKT  CAR  FAB  SING  N  N  12  
HKT  CAR  CAM  DOUB  Y  N  13  
HKT  SAA  OAD  DOUB  N  N  14  
HKT  SAA  OAC  DOUB  N  N  15  
HKT  SAA  NAI  SING  N  N  16  
HKT  CAS  CAM  SING  Y  N  17  
HKT  CAM  CAL  SING  N  N  18  
HKT  NAI  CAL  SING  Y  N  19  
HKT  NAI  CAO  SING  Y  N  20  
HKT  CAL  CAQ  DOUB  Y  N  21  
HKT  CAO  CAP  DOUB  Y  N  22  
HKT  CAQ  CAP  SING  Y  N  23  
HKT  CAP  CAV  SING  N  N  24  
HKT  CAV  NAK  SING  N  N  25  
HKT  NAK  CBB  SING  N  N  26  
HKT  CAO  H1   SING  N  N  27  
HKT  CAQ  H2   SING  N  N  28  
HKT  CAS  H3   SING  N  N  29  
HKT  CAT  H4   SING  N  N  30  
HKT  CAU  H5   SING  N  N  31  
HKT  CAV  H6   SING  N  N  32  
HKT  CAV  H7   SING  N  N  33  
HKT  CAW  H8   SING  N  N  34  
HKT  CAX  H9   SING  N  N  35  
HKT  CAY  H10  SING  N  N  36  
HKT  CAZ  H11  SING  N  N  37  
HKT  CBA  H12  SING  N  N  38  
HKT  CBB  H13  SING  N  N  39  
HKT  CBB  H14  SING  N  N  40  
HKT  CBB  H15  SING  N  N  41  
HKT  NAK  H16  SING  N  N  42  
#   #
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
HKT  InChI             InChI                 1.03   "InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3"  
HKT  InChIKey          InChI                 1.03   BFDBKMOZYNOTPK-UHFFFAOYSA-N  
HKT  SMILES_CANONICAL  CACTVS                3.385  "CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3"  
HKT  SMILES            CACTVS                3.385  "CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3"  
HKT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F"  
HKT  SMILES            "OpenEye OEToolkits"  2.0.6  "CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F"  
#
_pdbx_chem_comp_identifier.comp_id          HKT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HKT  "Create component"  2017-10-20  RCSB  
HKT  "Initial release"   2018-04-11  RCSB  
HKT  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HKT
_pdbx_chem_comp_synonyms.name        Vonoprazan
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
