data_HZT
#

_chem_comp.id                                   HZT
_chem_comp.name                                 "~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 F N4 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-08
_chem_comp.pdbx_modified_date                   2019-04-26
_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                       352.407
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HZT
_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       6QEJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HZT  C1   C1   C  0  1  Y  N  N  27.084  16.942  16.367   3.028   1.132  -0.649  C1   HZT   1  
HZT  C2   C2   C  0  1  Y  N  N  26.151  15.987  16.025   4.378   1.220  -0.364  C2   HZT   2  
HZT  C3   C3   C  0  1  Y  N  N  24.970  16.367  15.426   5.108   0.071  -0.115  C3   HZT   3  
HZT  C8   C4   C  0  1  N  N  N  27.873  19.314  16.475   0.935  -0.196  -0.990  C8   HZT   4  
HZT  C10  C5   C  0  1  N  N  N  27.202  21.049  18.251  -0.015  -1.540   0.941  C10  HZT   5  
HZT  C11  C6   C  0  1  Y  N  N  25.854  21.325  17.656  -1.201  -2.254   0.346  C11  HZT   6  
HZT  C14  C7   C  0  1  Y  N  N  23.797  21.233  17.020  -3.234  -2.872  -0.048  C14  HZT   7  
HZT  O17  O1   O  0  1  N  N  N  28.978  17.714  18.783  -0.637   0.880   2.295  O17  HZT   8  
HZT  C21  C8   C  0  1  Y  N  N  32.634  20.584  18.854  -4.192   1.806  -1.039  C21  HZT   9  
HZT  C22  C9   C  0  1  Y  N  N  31.823  21.497  19.378  -4.364   1.080   0.067  C22  HZT  10  
HZT  C4   C10  C  0  1  Y  N  N  24.730  17.694  15.156   4.485  -1.166  -0.151  C4   HZT  11  
HZT  C5   C11  C  0  1  Y  N  N  25.667  18.648  15.493   3.136  -1.251  -0.436  C5   HZT  12  
HZT  C6   C12  C  0  1  Y  N  N  26.842  18.274  16.110   2.406  -0.102  -0.680  C6   HZT  13  
HZT  F7   F1   F  0  1  N  N  N  24.055  15.439  15.097   6.427   0.155   0.163  F7   HZT  14  
HZT  N9   N1   N  0  1  N  N  N  27.860  19.800  17.869   0.175  -0.257   0.261  N9   HZT  15  
HZT  N12  N2   N  0  1  Y  N  N  25.519  22.429  17.066  -1.157  -3.187  -0.622  N12  HZT  16  
HZT  N13  N3   N  0  1  Y  N  N  24.310  22.376  16.686  -2.486  -3.572  -0.860  N13  HZT  17  
HZT  N15  N4   N  0  1  Y  N  N  24.763  20.532  17.655  -2.453  -2.079   0.685  N15  HZT  18  
HZT  S16  S1   S  0  1  N  N  N  28.705  19.067  19.103  -0.471   1.125   0.905  S16  HZT  19  
HZT  C18  C13  C  0  1  Y  N  N  30.262  19.868  19.084  -2.090   1.307   0.235  C18  HZT  20  
HZT  O19  O2   O  0  1  N  N  N  28.117  19.482  20.322   0.299   2.204   0.393  O19  HZT  21  
HZT  S20  S2   S  0  1  Y  N  N  31.724  19.127  18.486  -2.486   2.183  -1.237  S20  HZT  22  
HZT  C23  C14  C  0  1  Y  N  N  30.508  21.103  19.504  -3.205   0.809   0.773  C23  HZT  23  
HZT  H1   H1   H  0  1  N  N  N  28.009  16.645  16.839   2.458   2.029  -0.843  H1   HZT  24  
HZT  H2   H2   H  0  1  N  N  N  26.345  14.944  16.226   4.862   2.185  -0.336  H2   HZT  25  
HZT  H3   H3   H  0  1  N  N  N  28.866  18.881  16.282   0.627   0.680  -1.560  H3   HZT  26  
HZT  H4   H4   H  0  1  N  N  N  27.718  20.182  15.818   0.744  -1.096  -1.575  H4   HZT  27  
HZT  H5   H5   H  0  1  N  N  N  27.867  21.875  17.960  -0.191  -1.366   2.003  H5   HZT  28  
HZT  H6   H6   H  0  1  N  N  N  27.085  21.040  19.345   0.878  -2.153   0.817  H6   HZT  29  
HZT  H7   H7   H  0  1  N  N  N  22.787  20.903  16.827  -4.310  -2.932   0.023  H7   HZT  30  
HZT  H8   H8   H  0  1  N  N  N  33.692  20.717  18.681  -4.980   2.112  -1.711  H8   HZT  31  
HZT  H9   H9   H  0  1  N  N  N  32.168  22.474  19.682  -5.335   0.730   0.387  H9   HZT  32  
HZT  H10  H10  H  0  1  N  N  N  23.807  17.989  14.680   5.054  -2.063   0.043  H10  HZT  33  
HZT  H11  H11  H  0  1  N  N  N  25.480  19.689  15.273   2.650  -2.215  -0.465  H11  HZT  34  
HZT  H12  H12  H  0  1  N  N  N  26.127  23.211  16.930  -0.365  -3.525  -1.067  H12  HZT  35  
HZT  H13  H13  H  0  1  N  N  N  29.741  21.746  19.911  -3.202   0.231   1.685  H13  HZT  36  
#   #
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
HZT  F7   C3   SING  N  N   1  
HZT  C4   C3   DOUB  Y  N   2  
HZT  C4   C5   SING  Y  N   3  
HZT  C3   C2   SING  Y  N   4  
HZT  C5   C6   DOUB  Y  N   5  
HZT  C2   C1   DOUB  Y  N   6  
HZT  C6   C1   SING  Y  N   7  
HZT  C6   C8   SING  N  N   8  
HZT  C8   N9   SING  N  N   9  
HZT  N13  C14  DOUB  Y  N  10  
HZT  N13  N12  SING  Y  N  11  
HZT  C14  N15  SING  Y  N  12  
HZT  N12  C11  SING  Y  N  13  
HZT  N15  C11  DOUB  Y  N  14  
HZT  C11  C10  SING  N  N  15  
HZT  N9   C10  SING  N  N  16  
HZT  N9   S16  SING  N  N  17  
HZT  S20  C21  SING  Y  N  18  
HZT  S20  C18  SING  Y  N  19  
HZT  O17  S16  DOUB  N  N  20  
HZT  C21  C22  DOUB  Y  N  21  
HZT  C18  S16  SING  N  N  22  
HZT  C18  C23  DOUB  Y  N  23  
HZT  S16  O19  DOUB  N  N  24  
HZT  C22  C23  SING  Y  N  25  
HZT  C1   H1   SING  N  N  26  
HZT  C2   H2   SING  N  N  27  
HZT  C8   H3   SING  N  N  28  
HZT  C8   H4   SING  N  N  29  
HZT  C10  H5   SING  N  N  30  
HZT  C10  H6   SING  N  N  31  
HZT  C14  H7   SING  N  N  32  
HZT  C21  H8   SING  N  N  33  
HZT  C22  H9   SING  N  N  34  
HZT  C4   H10  SING  N  N  35  
HZT  C5   H11  SING  N  N  36  
HZT  N12  H12  SING  N  N  37  
HZT  C23  H13  SING  N  N  38  
#   #
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
HZT  InChI             InChI                 1.03   "InChI=1S/C14H13FN4O2S2/c15-12-5-3-11(4-6-12)8-19(9-13-16-10-17-18-13)23(20,21)14-2-1-7-22-14/h1-7,10H,8-9H2,(H,16,17,18)"  
HZT  InChIKey          InChI                 1.03   UGVZRLMKBSBNEC-UHFFFAOYSA-N  
HZT  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)cc1"  
HZT  SMILES            CACTVS                3.385  "Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)cc1"  
HZT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)Cc3[nH]ncn3"  
HZT  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)Cc3[nH]ncn3"  
#
_pdbx_chem_comp_identifier.comp_id          HZT
_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       "~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HZT  "Create component"  2019-01-08  EBI   
HZT  "Initial release"   2019-05-01  RCSB  
##
