data_1MM
# 
_chem_comp.id                                    1MM 
_chem_comp.name                                  "METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "METSULFURON 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                        381.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1MM 
_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        1T9D 
_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 
1MM C4     C4     C 0 1 Y N N 139.907 71.261 57.248 -2.588 2.656  -1.825 C4     1MM 1  
1MM C5     C5     C 0 1 Y N N 139.860 72.668 57.083 -3.045 1.681  -2.694 C5     1MM 2  
1MM C6     C6     C 0 1 Y N N 140.870 73.353 56.340 -3.174 0.377  -2.266 C6     1MM 3  
1MM C1     C1     C 0 1 Y N N 141.969 72.630 55.737 -2.840 0.041  -0.952 C1     1MM 4  
1MM C2     C2     C 0 1 Y N N 142.019 71.189 55.906 -2.384 1.030  -0.079 C2     1MM 5  
1MM C3     C3     C 0 1 Y N N 140.990 70.461 56.665 -2.255 2.330  -0.522 C3     1MM 6  
1MM S7     S7     S 0 1 N N N 143.158 69.879 55.370 -1.961 0.617  1.581  S7     1MM 7  
1MM N8     N8     N 0 1 N N N 144.702 70.549 55.389 -0.755 -0.516 1.517  N8     1MM 8  
1MM C9     C9     C 0 1 N N N 145.261 71.042 56.493 0.424  -0.214 0.937  C9     1MM 9  
1MM N10    N10    N 0 1 N N N 146.450 71.466 56.174 1.369  -1.164 0.798  N10    1MM 10 
1MM "C2'"  "C2'"  C 0 1 Y N N 147.354 72.033 56.947 2.620  -0.829 0.306  "C2'"  1MM 11 
1MM "N1'"  "N1'"  N 0 1 Y N N 148.633 72.420 56.424 3.519  -1.781 0.069  "N1'"  1MM 12 
1MM "C6'"  "C6'"  C 0 1 Y N N 149.644 73.037 57.252 4.712  -1.462 -0.401 "C6'"  1MM 13 
1MM "N5'"  "N5'"  N 0 1 Y N N 149.340 73.262 58.640 5.017  -0.197 -0.636 "N5'"  1MM 14 
1MM "C4'"  "C4'"  C 0 1 Y N N 148.033 72.869 59.165 4.123  0.758  -0.401 "C4'"  1MM 15 
1MM "N3'"  "N3'"  N 0 1 Y N N 147.067 72.264 58.319 2.922  0.441  0.066  "N3'"  1MM 16 
1MM O7A    O7A    O 0 1 N N N 143.212 68.811 56.346 -1.365 1.784  2.129  O7A    1MM 17 
1MM O7B    O7B    O 0 1 N N N 143.029 69.547 53.986 -3.094 -0.055 2.112  O7B    1MM 18 
1MM O9     O9     O 0 1 N N N 144.648 71.047 57.604 0.634  0.916  0.541  O9     1MM 19 
1MM C11    C11    C 0 1 N N N 143.111 73.264 54.915 -2.976 -1.355 -0.486 C11    1MM 20 
1MM O12    O12    O 0 1 N N N 143.875 74.049 55.845 -3.395 -2.311 -1.337 O12    1MM 21 
1MM C13    C13    C 0 1 N N N 145.003 74.748 55.335 -3.634 -3.659 -0.853 C13    1MM 22 
1MM O11    O11    O 0 1 N N N 143.262 73.065 53.682 -2.709 -1.640 0.664  O11    1MM 23 
1MM "O4'"  "O4'"  O 0 1 N N N 147.718 73.078 60.500 4.436  2.052  -0.642 "O4'"  1MM 24 
1MM "C5'"  "C5'"  C 0 1 N N N 148.304 73.611 61.680 3.334  2.837  -0.182 "C5'"  1MM 25 
1MM "C7'"  "C7'"  C 0 1 N N N 150.995 73.442 56.690 5.728  -2.542 -0.669 "C7'"  1MM 26 
1MM H4     H4     H 0 1 N N N 139.099 70.788 57.831 -2.489 3.677  -2.166 H4     1MM 27 
1MM H5     H5     H 0 1 N N N 139.030 73.235 57.537 -3.302 1.943  -3.710 H5     1MM 28 
1MM H6     H6     H 0 1 N N N 140.801 74.448 56.231 -3.531 -0.383 -2.945 H6     1MM 29 
1MM H3     H3     H 0 1 N N N 141.029 69.366 56.791 -1.898 3.096  0.150  H3     1MM 30 
1MM HN8    HN8    H 0 1 N N N 144.727 71.282 54.680 -0.897 -1.398 1.896  HN8    1MM 31 
1MM H10    H10    H 0 1 N N N 146.706 71.338 55.195 1.174  -2.082 1.041  H10    1MM 32 
1MM H131   1H13   H 0 0 N N N 144.685 75.391 54.482 -2.694 -4.096 -0.516 H131   1MM 33 
1MM H132   2H13   H 0 0 N N N 145.596 75.357 56.057 -4.338 -3.627 -0.021 H132   1MM 34 
1MM H133   3H13   H 0 0 N N N 145.679 74.030 54.814 -4.050 -4.266 -1.657 H133   1MM 35 
1MM "H5'1" "1H5'" H 0 0 N N N 148.601 74.634 61.349 2.418  2.496  -0.667 "H5'1" 1MM 36 
1MM "H5'2" "2H5'" H 0 0 N N N 148.051 73.779 62.753 3.235  2.727  0.898  "H5'2" 1MM 37 
1MM "H5'3" "3H5'" H 0 0 N N N 149.250 73.025 61.754 3.506  3.885  -0.427 "H5'3" 1MM 38 
1MM "H7'1" "1H7'" H 0 0 N N N 150.816 74.109 55.815 5.620  -2.896 -1.694 "H7'1" 1MM 39 
1MM "H7'2" "2H7'" H 0 0 N N N 151.775 73.918 57.329 6.732  -2.140 -0.527 "H7'2" 1MM 40 
1MM "H7'3" "3H7'" H 0 0 N N N 151.448 72.544 56.208 5.568  -3.371 0.020  "H7'3" 1MM 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 
1MM C4    C5     DOUB Y N 1  
1MM C4    C3     SING Y N 2  
1MM C4    H4     SING N N 3  
1MM C5    C6     SING Y N 4  
1MM C5    H5     SING N N 5  
1MM C6    C1     DOUB Y N 6  
1MM C6    H6     SING N N 7  
1MM C1    C2     SING Y N 8  
1MM C1    C11    SING N N 9  
1MM C2    C3     DOUB Y N 10 
1MM C2    S7     SING N N 11 
1MM C3    H3     SING N N 12 
1MM S7    N8     SING N N 13 
1MM S7    O7A    DOUB N N 14 
1MM S7    O7B    DOUB N N 15 
1MM N8    C9     SING N N 16 
1MM N8    HN8    SING N N 17 
1MM C9    N10    SING N N 18 
1MM C9    O9     DOUB N N 19 
1MM N10   "C2'"  SING N N 20 
1MM N10   H10    SING N N 21 
1MM "C2'" "N1'"  DOUB Y N 22 
1MM "C2'" "N3'"  SING Y N 23 
1MM "N1'" "C6'"  SING Y N 24 
1MM "C6'" "N5'"  DOUB Y N 25 
1MM "C6'" "C7'"  SING N N 26 
1MM "N5'" "C4'"  SING Y N 27 
1MM "C4'" "N3'"  DOUB Y N 28 
1MM "C4'" "O4'"  SING N N 29 
1MM C11   O12    SING N N 30 
1MM C11   O11    DOUB N N 31 
1MM O12   C13    SING N N 32 
1MM C13   H131   SING N N 33 
1MM C13   H132   SING N N 34 
1MM C13   H133   SING N N 35 
1MM "O4'" "C5'"  SING N N 36 
1MM "C5'" "H5'1" SING N N 37 
1MM "C5'" "H5'2" SING N N 38 
1MM "C5'" "H5'3" SING N N 39 
1MM "C7'" "H7'1" SING N N 40 
1MM "C7'" "H7'2" SING N N 41 
1MM "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 
1MM SMILES           ACDLabs              10.04 O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C                                                                                              
1MM InChI            InChI                1.02b InChI=1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H 
1MM InChIKey         InChI                1.02b RSMUVYRMZCOLBH-FQFUPTBWCN                                                                                                                   
1MM SMILES_CANONICAL CACTVS               3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2                                                                                            
1MM SMILES           CACTVS               3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2                                                                                            
1MM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                              
1MM SMILES           "OpenEye OEToolkits" 1.5.0 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                              
# 
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 
1MM "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate" 
1MM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate"   
# 
