data_GZE
#

_chem_comp.id                                   GZE
_chem_comp.name                                 "[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H11 Cl F3 N3 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-26
_chem_comp.pdbx_modified_date                   2019-11-15
_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                       409.768
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GZE
_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       6I0J
_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
GZE  C2   C1   C   0  1  Y  N  N   9.056  34.389  15.511  -4.619   0.121   0.116  C2   GZE   1  
GZE  C3   C2   C   0  1  Y  N  N  10.311  33.824  15.305  -3.565   1.008   0.020  C3   GZE   2  
GZE  C4   C3   C   0  1  Y  N  N  11.158  34.328  14.317  -2.378   0.612  -0.581  C4   GZE   3  
GZE  C5   C4   C   0  1  Y  N  N  10.758  35.410  13.546  -2.254  -0.676  -1.085  C5   GZE   4  
GZE  C6   C5   C   0  1  Y  N  N   9.505  35.962  13.727  -3.311  -1.559  -0.987  C6   GZE   5  
GZE  O1   O1   O   0  1  N  N  N  13.039  36.432  19.985   6.195   0.090  -0.517  O1   GZE   6  
GZE  C7   C6   C   0  1  Y  N  N   8.661  35.448  14.691  -4.491  -1.163  -0.382  C7   GZE   7  
GZE  C9   C7   C   0  1  N  N  N   8.184  33.871  16.617  -5.907   0.551   0.770  C9   GZE   8  
GZE  O3   O2   O   0  1  N  N  N  14.367  35.124  21.561   7.920  -1.044   0.621  O3   GZE   9  
GZE  CL8  CL1  CL  0  0  N  N  N   7.074  36.118  14.782  -5.818  -2.276  -0.259  CL8  GZE  10  
GZE  F10  F1   F   0  1  N  N  N   7.558  34.844  17.285  -5.794   1.878   1.196  F10  GZE  11  
GZE  F11  F2   F   0  1  N  N  N   7.211  33.065  16.172  -6.955   0.444  -0.151  F11  GZE  12  
GZE  F12  F3   F   0  1  N  N  N   8.872  33.184  17.535  -6.169  -0.272   1.871  F12  GZE  13  
GZE  N13  N1   N   0  1  N  N  N  12.420  33.782  14.003  -1.308   1.509  -0.680  N13  GZE  14  
GZE  C14  C8   C   0  1  N  N  N  13.021  32.658  14.499  -0.041   1.064  -0.564  C14  GZE  15  
GZE  O15  O3   O   0  1  N  N  N  13.476  31.802  13.748   0.176  -0.128  -0.458  O15  GZE  16  
GZE  N16  N2   N   0  1  N  N  N  13.117  32.584  15.882   0.984   1.938  -0.565  N16  GZE  17  
GZE  C17  C9   C   0  1  Y  N  N  13.138  33.591  16.893   2.305   1.470  -0.553  C17  GZE  18  
GZE  C18  C10  C   0  1  Y  N  N  13.598  34.888  16.674   3.290   2.187   0.112  C18  GZE  19  
GZE  C19  C11  C   0  1  Y  N  N  13.573  35.821  17.703   4.591   1.725   0.124  C19  GZE  20  
GZE  C20  C12  C   0  1  Y  N  N  13.103  35.454  18.956   4.914   0.545  -0.529  C20  GZE  21  
GZE  C21  C13  C   0  1  Y  N  N  12.639  34.166  19.190   3.930  -0.172  -1.194  C21  GZE  22  
GZE  C22  C14  C   0  1  Y  N  N  12.654  33.238  18.157   2.628   0.286  -1.202  C22  GZE  23  
GZE  S2   S1   S   0  1  N  N  N  14.210  36.452  21.086   6.515  -0.832   0.650  S2   GZE  24  
GZE  O5   O4   O   0  1  N  N  N  13.719  37.471  21.950   5.832  -0.302   1.778  O5   GZE  25  
GZE  N6   N3   N   0  1  N  N  N  15.518  36.941  20.339   5.814  -2.296   0.324  N6   GZE  26  
GZE  H1   H1   H   0  1  N  N  N  10.631  32.991  15.913  -3.664   2.010   0.413  H1   GZE  27  
GZE  H2   H2   H   0  1  N  N  N  11.427  35.821  12.804  -1.333  -0.986  -1.557  H2   GZE  28  
GZE  H3   H3   H   0  1  N  N  N   9.186  36.794  13.116  -3.215  -2.561  -1.378  H3   GZE  29  
GZE  H4   H4   H   0  1  N  N  N  12.950  34.288  13.322  -1.478   2.452  -0.832  H4   GZE  30  
GZE  H5   H5   H   0  1  N  N  N  13.184  31.651  16.236   0.807   2.892  -0.575  H5   GZE  31  
GZE  H6   H6   H   0  1  N  N  N  13.975  35.169  15.702   3.038   3.106   0.621  H6   GZE  32  
GZE  H7   H7   H   0  1  N  N  N  13.918  36.829  17.528   5.357   2.283   0.642  H7   GZE  33  
GZE  H8   H8   H   0  1  N  N  N  12.270  33.889  20.166   4.182  -1.091  -1.703  H8   GZE  34  
GZE  H9   H9   H   0  1  N  N  N  12.289  32.236  18.331   1.861  -0.275  -1.716  H9   GZE  35  
GZE  H10  H10  H   0  1  N  N  N  16.280  36.971  20.986   5.313  -2.422  -0.497  H10  GZE  36  
GZE  H11  H11  H   0  1  N  N  N  15.735  36.307  19.597   5.903  -3.028   0.955  H11  GZE  37  
#   #
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
GZE  C5   C6   DOUB  Y  N   1  
GZE  C5   C4   SING  Y  N   2  
GZE  C6   C7   SING  Y  N   3  
GZE  O15  C14  DOUB  N  N   4  
GZE  N13  C4   SING  N  N   5  
GZE  N13  C14  SING  N  N   6  
GZE  C4   C3   DOUB  Y  N   7  
GZE  C14  N16  SING  N  N   8  
GZE  C7   CL8  SING  N  N   9  
GZE  C7   C2   DOUB  Y  N  10  
GZE  C3   C2   SING  Y  N  11  
GZE  C2   C9   SING  N  N  12  
GZE  N16  C17  SING  N  N  13  
GZE  F11  C9   SING  N  N  14  
GZE  C9   F10  SING  N  N  15  
GZE  C9   F12  SING  N  N  16  
GZE  C18  C17  DOUB  Y  N  17  
GZE  C18  C19  SING  Y  N  18  
GZE  C17  C22  SING  Y  N  19  
GZE  C19  C20  DOUB  Y  N  20  
GZE  C22  C21  DOUB  Y  N  21  
GZE  C20  C21  SING  Y  N  22  
GZE  C20  O1   SING  N  N  23  
GZE  O1   S2   SING  N  N  24  
GZE  N6   S2   SING  N  N  25  
GZE  S2   O3   DOUB  N  N  26  
GZE  S2   O5   DOUB  N  N  27  
GZE  C3   H1   SING  N  N  28  
GZE  C5   H2   SING  N  N  29  
GZE  C6   H3   SING  N  N  30  
GZE  N13  H4   SING  N  N  31  
GZE  N16  H5   SING  N  N  32  
GZE  C18  H6   SING  N  N  33  
GZE  C19  H7   SING  N  N  34  
GZE  C21  H8   SING  N  N  35  
GZE  C22  H9   SING  N  N  36  
GZE  N6   H10  SING  N  N  37  
GZE  N6   H11  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
GZE  InChI             InChI                 1.03   "InChI=1S/C14H11ClF3N3O4S/c15-12-6-3-9(7-11(12)14(16,17)18)21-13(22)20-8-1-4-10(5-2-8)25-26(19,23)24/h1-7H,(H2,19,23,24)(H2,20,21,22)"  
GZE  InChIKey          InChI                 1.03   MPRZOKLPIVROML-UHFFFAOYSA-N  
GZE  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1"  
GZE  SMILES            CACTVS                3.385  "N[S](=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1"  
GZE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)OS(=O)(=O)N"  
GZE  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)OS(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          GZE
_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       "[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GZE  "Create component"  2018-10-26  RCSB  
GZE  "Initial release"   2019-11-20  RCSB  
##
