data_1SM
# 
_chem_comp.id                                    1SM 
_chem_comp.name                                  "METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SULFOMETURON METHYL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        364.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1SM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1T9C 
_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 
1SM C4     C4     C 0 1 Y N N -12.866 107.338 55.901 -3.076 -0.815 -2.491 C4     1SM 1  
1SM C5     C5     C 0 1 Y N N -11.798 108.250 55.761 -2.439 -1.970 -2.910 C5     1SM 2  
1SM C6     C6     C 0 1 Y N N -10.630 107.849 55.072 -1.063 -2.008 -3.003 C6     1SM 3  
1SM C1     C1     C 0 1 Y N N -10.477 106.553 54.504 -0.313 -0.877 -2.675 C1     1SM 4  
1SM C2     C2     C 0 1 Y N N -11.581 105.640 54.660 -0.962 0.282  -2.248 C2     1SM 5  
1SM C3     C3     C 0 1 Y N N -12.760 106.038 55.353 -2.338 0.308  -2.165 C3     1SM 6  
1SM S7     S7     S 0 1 N N N -11.884 103.979 54.166 -0.025 1.715  -1.831 S7     1SM 7  
1SM N8     N8     N 0 1 N N N -10.391 103.135 54.105 0.937  1.320  -0.543 N8     1SM 8  
1SM C9     C9     C 0 1 N N N -9.623  102.935 55.182 0.379  0.936  0.621  C9     1SM 9  
1SM N10    N10    N 0 1 N N N -8.502  102.253 55.039 1.156  0.711  1.699  N10    1SM 10 
1SM "C2'"  "C2'"  C 0 1 Y N N -7.464  101.819 55.718 0.596  0.211  2.867  "C2'"  1SM 11 
1SM "N1'"  "N1'"  N 0 1 Y N N -6.412  101.039 55.142 -0.682 -0.132 2.875  "N1'"  1SM 12 
1SM "C6'"  "C6'"  C 0 1 Y N N -5.327  100.617 55.987 -1.246 -0.617 3.969  "C6'"  1SM 13 
1SM "C5'"  "C5'"  C 0 1 Y N N -5.246  100.954 57.423 -0.483 -0.752 5.119  "C5'"  1SM 14 
1SM "C4'"  "C4'"  C 0 1 Y N N -6.370  101.761 57.935 0.850  -0.377 5.077  "C4'"  1SM 15 
1SM "N3'"  "N3'"  N 0 1 Y N N -7.455  102.181 57.098 1.352  0.094  3.948  "N3'"  1SM 16 
1SM O7A    O7A    O 0 1 N N N -12.837 103.169 55.332 0.859  1.929  -2.923 O7A    1SM 17 
1SM O7B    O7B    O 0 1 N N N -12.290 103.909 52.513 -0.963 2.660  -1.336 O7B    1SM 18 
1SM O9     O9     O 0 1 N N N -9.968  103.386 56.297 -0.825 0.792  0.700  O9     1SM 19 
1SM C11    C11    C 0 1 N N N -9.282  106.081 53.779 1.160  -0.910 -2.772 C11    1SM 20 
1SM O12    O12    O 0 1 N N N -8.092  105.792 54.544 1.776  -1.987 -3.299 O12    1SM 21 
1SM C13    C13    C 0 1 N N N -6.923  105.335 53.842 3.226  -2.067 -3.295 C13    1SM 22 
1SM O11    O11    O 0 1 N N N -9.334  105.948 52.543 1.816  0.032  -2.378 O11    1SM 23 
1SM "C8'"  "C8'"  C 0 1 N N N -6.360  102.137 59.351 1.717  -0.506 6.303  "C8'"  1SM 24 
1SM "C7'"  "C7'"  C 0 1 N N N -4.259  99.818  55.386 -2.700 -1.011 3.968  "C7'"  1SM 25 
1SM H4     H4     H 0 1 N N N -13.781 107.640 56.437 -4.153 -0.791 -2.419 H4     1SM 26 
1SM H5     H5     H 0 1 N N N -11.875 109.265 56.186 -3.020 -2.844 -3.164 H5     1SM 27 
1SM H6     H6     H 0 1 N N N -9.806  108.576 54.974 -0.568 -2.910 -3.331 H6     1SM 28 
1SM H3     H3     H 0 1 N N N -13.600 105.332 55.467 -2.842 1.207  -1.839 H3     1SM 29 
1SM HN8    HN8    H 0 1 N N N -9.813  103.589 53.398 1.902  1.365  -0.627 HN8    1SM 30 
1SM H10    H10    H 0 1 N N N -8.404  101.960 54.067 2.107  0.898  1.659  H10    1SM 31 
1SM "H5'"  "H5'"  H 0 1 N N N -4.410  100.628 58.064 -0.919 -1.141 6.027  "H5'"  1SM 32 
1SM H131   1H13   H 0 0 N N N -6.671  106.068 53.041 3.536  -3.039 -3.678 H131   1SM 33 
1SM H132   2H13   H 0 0 N N N -6.004  105.112 54.433 3.635  -1.280 -3.928 H132   1SM 34 
1SM H133   3H13   H 0 0 N N N -7.191  104.439 53.235 3.594  -1.943 -2.277 H133   1SM 35 
1SM "H8'1" "1H8'" H 0 0 N N N -5.401  102.657 59.584 1.667  0.415  6.882  "H8'1" 1SM 36 
1SM "H8'2" "2H8'" H 0 0 N N N -7.209  102.747 59.738 1.363  -1.338 6.912  "H8'2" 1SM 37 
1SM "H8'3" "3H8'" H 0 0 N N N -6.259  101.217 59.972 2.748  -0.690 6.001  "H8'3" 1SM 38 
1SM "H7'1" "1H7'" H 0 0 N N N -3.846  100.364 54.506 -3.315 -0.133 4.164  "H7'1" 1SM 39 
1SM "H7'2" "2H7'" H 0 0 N N N -3.418  99.491  56.041 -2.962 -1.428 2.995  "H7'2" 1SM 40 
1SM "H7'3" "3H7'" H 0 0 N N N -4.706  98.924  54.891 -2.875 -1.758 4.742  "H7'3" 1SM 41 
# 
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 
1SM C4    C5     DOUB Y N 1  
1SM C4    C3     SING Y N 2  
1SM C4    H4     SING N N 3  
1SM C5    C6     SING Y N 4  
1SM C5    H5     SING N N 5  
1SM C6    C1     DOUB Y N 6  
1SM C6    H6     SING N N 7  
1SM C1    C2     SING Y N 8  
1SM C1    C11    SING N N 9  
1SM C2    C3     DOUB Y N 10 
1SM C2    S7     SING N N 11 
1SM C3    H3     SING N N 12 
1SM S7    N8     SING N N 13 
1SM S7    O7A    DOUB N N 14 
1SM S7    O7B    DOUB N N 15 
1SM N8    C9     SING N N 16 
1SM N8    HN8    SING N N 17 
1SM C9    N10    SING N N 18 
1SM C9    O9     DOUB N N 19 
1SM N10   "C2'"  SING N N 20 
1SM N10   H10    SING N N 21 
1SM "C2'" "N1'"  DOUB Y N 22 
1SM "C2'" "N3'"  SING Y N 23 
1SM "N1'" "C6'"  SING Y N 24 
1SM "C6'" "C5'"  DOUB Y N 25 
1SM "C6'" "C7'"  SING N N 26 
1SM "C5'" "C4'"  SING Y N 27 
1SM "C5'" "H5'"  SING N N 28 
1SM "C4'" "N3'"  DOUB Y N 29 
1SM "C4'" "C8'"  SING N N 30 
1SM C11   O12    SING N N 31 
1SM C11   O11    DOUB N N 32 
1SM O12   C13    SING N N 33 
1SM C13   H131   SING N N 34 
1SM C13   H132   SING N N 35 
1SM C13   H133   SING N N 36 
1SM "C8'" "H8'1" SING N N 37 
1SM "C8'" "H8'2" SING N N 38 
1SM "C8'" "H8'3" SING N N 39 
1SM "C7'" "H7'1" SING N N 40 
1SM "C7'" "H7'2" SING N N 41 
1SM "C7'" "H7'3" 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 
1SM SMILES           ACDLabs              10.04 O=C(Nc1nc(cc(n1)C)C)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                         
1SM InChI            InChI                1.02b InChI=1/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/f/h18-19H 
1SM InChIKey         InChI                1.02b ZDXMLEQEMNLCQG-VEWCPZSHCF                                                                                                             
1SM SMILES_CANONICAL CACTVS               3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2                                                                                       
1SM SMILES           CACTVS               3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2                                                                                       
1SM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C                                                                                         
1SM SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C                                                                                         
# 
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 
1SM "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" 
1SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate"   
# 
