data_RXF
# 
_chem_comp.id                                    RXF 
_chem_comp.name                                  "methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N6 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Ethametsulfuron methyl" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-03 
_chem_comp.pdbx_modified_date                    2023-07-28 
_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                        410.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RXF 
_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        8IVS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
RXF C1  C1  C 0 1 N N N -1.895 -21.964 3.778  2.543  -2.891 -0.280 C1  RXF 1  
RXF C10 C2  C 0 1 Y N N 3.545  -23.811 9.817  -3.140 -2.659 -1.686 C10 RXF 2  
RXF C11 C3  C 0 1 Y N N 3.063  -24.759 10.691 -3.331 -1.313 -1.915 C11 RXF 3  
RXF C12 C4  C 0 1 Y N N 2.121  -25.676 10.262 -3.112 -0.395 -0.886 C12 RXF 4  
RXF C13 C5  C 0 1 N N N 1.653  -26.666 11.253 -3.315 1.049  -1.123 C13 RXF 5  
RXF C14 C6  C 0 1 N N N 2.177  -28.507 12.755 -4.114 2.893  -2.411 C14 RXF 6  
RXF C2  C7  C 0 1 Y N N -1.443 -23.893 2.538  3.599  -0.768 -0.219 C2  RXF 7  
RXF C3  C8  C 0 1 Y N N -1.120 -25.823 1.346  4.516  1.342  -0.235 C3  RXF 8  
RXF C4  C9  C 0 1 N N N -1.817 -25.734 -0.933 6.901  1.605  -0.800 C4  RXF 9  
RXF C5  C10 C 0 1 Y N N -0.672 -25.760 3.623  2.295  1.057  0.293  C5  RXF 10 
RXF C6  C11 C 0 1 N N N -0.163 -25.994 5.959  0.037  0.775  0.946  C6  RXF 11 
RXF C7  C12 C 0 1 Y N N 1.612  -25.676 8.875  -2.700 -0.849 0.369  C7  RXF 12 
RXF C8  C13 C 0 1 Y N N 2.137  -24.700 8.056  -2.513 -2.198 0.584  C8  RXF 13 
RXF C9  C14 C 0 1 Y N N 3.070  -23.786 8.519  -2.738 -3.102 -0.439 C9  RXF 14 
RXF O3  O1  O 0 1 N N N -0.786 -26.452 8.781  -3.581 1.116  1.748  O3  RXF 15 
RXF O2  O2  O 0 1 N N N 0.879  -28.041 8.751  -1.929 -0.453 2.775  O2  RXF 16 
RXF N   N1  N 0 1 Y N N -1.486 -24.561 1.400  4.646  0.029  -0.398 N   RXF 17 
RXF C   C15 C 0 1 N N N -2.198 -20.561 3.413  2.904  -4.375 -0.374 C   RXF 18 
RXF O   O3  O 0 1 N N N -1.819 -22.612 2.550  3.731  -2.104 -0.386 O   RXF 19 
RXF N1  N2  N 0 1 N N N -1.184 -26.427 0.163  5.604  2.171  -0.421 N1  RXF 20 
RXF N2  N3  N 0 1 Y N N -0.708 -26.436 2.461  3.339  1.856  0.109  N2  RXF 21 
RXF N3  N4  N 0 1 N N N -0.249 -26.421 4.711  1.069  1.592  0.656  N3  RXF 22 
RXF N4  N5  N 0 1 N N N 0.534  -26.800 6.749  -1.182 1.292  1.198  N4  RXF 23 
RXF N5  N6  N 0 1 Y N N -1.041 -24.477 3.659  2.425  -0.255 0.129  N5  RXF 24 
RXF O1  O4  O 0 1 N N N -0.641 -24.966 6.370  0.205  -0.429 0.980  O1  RXF 25 
RXF O4  O5  O 0 1 N N N 0.506  -26.706 11.598 -3.010 1.854  -0.266 O4  RXF 26 
RXF O5  O6  O 0 1 N N N 2.614  -27.563 11.801 -3.837 1.473  -2.290 O5  RXF 27 
RXF S   S1  S 0 1 N N N 0.523  -26.741 8.329  -2.419 0.301  1.675  S   RXF 28 
RXF H1  H1  H 0 1 N N N -2.697 -22.391 4.398  1.862  -2.632 -1.090 H1  RXF 29 
RXF H2  H2  H 0 1 N N N -0.939 -22.032 4.318  2.061  -2.694 0.677  H2  RXF 30 
RXF H3  H3  H 0 1 N N N 4.286  -23.095 10.142 -3.310 -3.370 -2.482 H3  RXF 31 
RXF H4  H4  H 0 1 N N N 3.420  -24.787 11.710 -3.649 -0.969 -2.888 H4  RXF 32 
RXF H5  H5  H 0 1 N N N 3.029  -29.122 13.080 -4.759 3.209  -1.592 H5  RXF 33 
RXF H6  H6  H 0 1 N N N 1.752  -27.981 13.623 -3.177 3.450  -2.372 H6  RXF 34 
RXF H7  H7  H 0 1 N N N 1.409  -29.154 12.306 -4.612 3.086  -3.361 H7  RXF 35 
RXF H8  H8  H 0 1 N N N -1.787 -26.366 -1.833 7.231  0.907  -0.031 H8  RXF 36 
RXF H9  H9  H 0 1 N N N -2.863 -25.516 -0.673 6.804  1.079  -1.750 H9  RXF 37 
RXF H10 H10 H 0 1 N N N -1.283 -24.792 -1.128 7.632  2.407  -0.901 H10 RXF 38 
RXF H11 H11 H 0 1 N N N 1.813  -24.646 7.027  -2.198 -2.551 1.555  H11 RXF 39 
RXF H12 H12 H 0 1 N N N 3.438  -23.029 7.843  -2.590 -4.158 -0.265 H12 RXF 40 
RXF H13 H13 H 0 1 N N N -2.280 -19.954 4.326  3.653  -4.615 0.381  H13 RXF 41 
RXF H14 H14 H 0 1 N N N -1.390 -20.164 2.780  2.012  -4.978 -0.205 H14 RXF 42 
RXF H15 H15 H 0 1 N N N -3.149 -20.523 2.861  3.305  -4.590 -1.364 H15 RXF 43 
RXF H16 H16 H 0 1 N N N -1.681 -27.284 0.296  5.510  3.129  -0.301 H16 RXF 44 
RXF H17 H17 H 0 1 N N N 0.041  -27.366 4.557  0.954  2.554  0.702  H17 RXF 45 
RXF H18 H18 H 0 1 N N N 1.107  -27.494 6.314  -1.334 2.245  1.100  H18 RXF 46 
# 
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 
RXF C4  N1  SING N N 1  
RXF N1  C3  SING N N 2  
RXF C3  N   DOUB Y N 3  
RXF C3  N2  SING Y N 4  
RXF N   C2  SING Y N 5  
RXF N2  C5  DOUB Y N 6  
RXF C2  O   SING N N 7  
RXF C2  N5  DOUB Y N 8  
RXF O   C1  SING N N 9  
RXF C   C1  SING N N 10 
RXF C5  N5  SING Y N 11 
RXF C5  N3  SING N N 12 
RXF N3  C6  SING N N 13 
RXF C6  O1  DOUB N N 14 
RXF C6  N4  SING N N 15 
RXF N4  S   SING N N 16 
RXF C8  C9  DOUB Y N 17 
RXF C8  C7  SING Y N 18 
RXF S   O2  DOUB N N 19 
RXF S   O3  DOUB N N 20 
RXF S   C7  SING N N 21 
RXF C9  C10 SING Y N 22 
RXF C7  C12 DOUB Y N 23 
RXF C10 C11 DOUB Y N 24 
RXF C12 C11 SING Y N 25 
RXF C12 C13 SING N N 26 
RXF C13 O4  DOUB N N 27 
RXF C13 O5  SING N N 28 
RXF O5  C14 SING N N 29 
RXF C1  H1  SING N N 30 
RXF C1  H2  SING N N 31 
RXF C10 H3  SING N N 32 
RXF C11 H4  SING N N 33 
RXF C14 H5  SING N N 34 
RXF C14 H6  SING N N 35 
RXF C14 H7  SING N N 36 
RXF C4  H8  SING N N 37 
RXF C4  H9  SING N N 38 
RXF C4  H10 SING N N 39 
RXF C8  H11 SING N N 40 
RXF C9  H12 SING N N 41 
RXF C   H13 SING N N 42 
RXF C   H14 SING N N 43 
RXF C   H15 SING N N 44 
RXF N1  H16 SING N N 45 
RXF N3  H17 SING N N 46 
RXF N4  H18 SING N N 47 
# 
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 
RXF InChI            InChI                1.06  "InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)" 
RXF InChIKey         InChI                1.06  ZINJLDJMHCUBIP-UHFFFAOYSA-N                                                                                                                        
RXF SMILES_CANONICAL CACTVS               3.385 "CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1"                                                                                               
RXF SMILES           CACTVS               3.385 "CCOc1nc(NC)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)n1"                                                                                               
RXF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)NC"                                                                                                 
RXF SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)NC"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           RXF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RXF "Create component" 2023-04-03 PDBJ 
RXF "Initial release"  2023-08-02 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      RXF 
_pdbx_chem_comp_synonyms.name         "Ethametsulfuron methyl" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
