data_1TB
# 
_chem_comp.id                                    1TB 
_chem_comp.name                                  "METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "TRIBENURON 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                        395.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1TB 
_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        1T9A 
_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 
1TB C4     C4     C 0 1 Y N N -12.770 107.673 56.126 -2.670 -3.014 1.510  C4     1TB 1  
1TB C5     C5     C 0 1 Y N N -11.621 108.446 55.797 -3.119 -2.164 2.505  C5     1TB 2  
1TB C6     C6     C 0 1 Y N N -10.581 107.872 55.030 -3.266 -0.816 2.252  C6     1TB 3  
1TB C1     C1     C 0 1 Y N N -10.684 106.517 54.585 -2.960 -0.310 0.987  C1     1TB 4  
1TB C2     C2     C 0 1 Y N N -11.871 105.714 54.924 -2.512 -1.174 -0.015 C2     1TB 5  
1TB C3     C3     C 0 1 Y N N -12.892 106.329 55.697 -2.364 -2.519 0.254  C3     1TB 6  
1TB C11    C11    C 0 1 N N N -9.496  105.975 53.748 -3.115 1.132  0.708  C11    1TB 7  
1TB O12    O12    O 0 1 N N N -8.329  105.669 54.475 -3.518 1.968  1.684  O12    1TB 8  
1TB C13    C13    C 0 1 N N N -7.081  105.843 53.881 -3.777 3.365  1.384  C13    1TB 9  
1TB O11    O11    O 0 1 N N N -9.596  105.807 52.517 -2.879 1.565  -0.403 O11    1TB 10 
1TB S7     S7     S 0 1 N N N -12.097 103.981 54.405 -2.123 -0.545 -1.614 S7     1TB 11 
1TB N8     N8     N 0 1 N N N -10.862 103.208 54.222 -0.921 0.578  -1.426 N8     1TB 12 
1TB C9     C9     C 0 1 N N N -9.891  102.925 55.203 0.272  0.210  -0.918 C9     1TB 13 
1TB O7A    O7A    O 0 1 N N N -12.925 103.300 55.426 -1.533 -1.627 -2.321 O7A    1TB 14 
1TB O7B    O7B    O 0 1 N N N -12.777 103.991 53.117 -3.270 0.183  -2.032 O7B    1TB 15 
1TB O9     O9     O 0 1 N N N -10.030 103.346 56.364 0.501  -0.963 -0.695 O9     1TB 16 
1TB N10    N10    N 0 1 N N N -8.771  102.183 54.838 1.209  1.142  -0.656 N10    1TB 17 
1TB "C2'"  "C2'"  C 0 1 Y N N -7.698  101.817 55.652 2.475  0.755  -0.247 "C2'"  1TB 18 
1TB "N1'"  "N1'"  N 0 1 Y N N -6.586  101.046 55.142 3.368  1.673  0.112  "N1'"  1TB 19 
1TB "C6'"  "C6'"  C 0 1 Y N N -5.504  100.688 55.991 4.576  1.304  0.502  "C6'"  1TB 20 
1TB "N5'"  "N5'"  N 0 1 Y N N -5.571  101.116 57.326 4.900  0.023  0.537  "N5'"  1TB 21 
1TB "C4'"  "C4'"  C 0 1 Y N N -6.642  101.871 57.874 4.012  -0.899 0.179  "C4'"  1TB 22 
1TB "N3'"  "N3'"  N 0 1 Y N N -7.724  102.223 57.001 2.797  -0.533 -0.209 "N3'"  1TB 23 
1TB C10    C10    C 0 1 N N N -8.630  101.711 53.474 0.890  2.564  -0.804 C10    1TB 24 
1TB "O4'"  "O4'"  O 0 1 N N N -6.664  102.263 59.218 4.345  -2.210 0.215  "O4'"  1TB 25 
1TB "C5'"  "C5'"  C 0 1 N N N -5.929  102.197 60.427 5.697  -2.280 0.673  "C5'"  1TB 26 
1TB "C7'"  "C7'"  C 0 1 N N N -4.328  99.880  55.447 5.585  2.346  0.909  "C7'"  1TB 27 
1TB H4     H4     H 0 1 N N N -13.580 108.123 56.724 -2.556 -4.068 1.714  H4     1TB 28 
1TB H5     H5     H 0 1 N N N -11.536 109.492 56.137 -3.355 -2.557 3.483  H5     1TB 29 
1TB H6     H6     H 0 1 N N N -9.694  108.478 54.780 -3.616 -0.154 3.030  H6     1TB 30 
1TB H3     H3     H 0 1 N N N -13.793 105.754 55.968 -2.014 -3.187 -0.518 H3     1TB 31 
1TB H131   1H13   H 0 0 N N N -7.006  106.894 53.515 -4.502 3.434  0.573  H131   1TB 32 
1TB H132   2H13   H 0 0 N N N -6.157  105.601 54.457 -4.175 3.859  2.270  H132   1TB 33 
1TB H133   3H13   H 0 0 N N N -7.062  105.273 52.923 -2.849 3.850  1.084  H133   1TB 34 
1TB HN8    HN8    H 0 1 N N N -10.364 103.649 53.449 -1.075 1.501  -1.682 HN8    1TB 35 
1TB H101   1H10   H 0 0 N N N -8.714  102.585 52.787 -0.166 2.676  -1.051 H101   1TB 36 
1TB H102   2H10   H 0 0 N N N -7.733  101.117 53.182 1.101  3.083  0.131  H102   1TB 37 
1TB H103   3H10   H 0 0 N N N -9.542  101.129 53.205 1.497  2.992  -1.602 H103   1TB 38 
1TB "H5'1" "1H5'" H 0 0 N N N -4.947  102.613 60.101 6.342  -1.736 -0.017 "H5'1" 1TB 39 
1TB "H5'2" "2H5'" H 0 0 N N N -5.946  102.509 61.497 5.768  -1.835 1.665  "H5'2" 1TB 40 
1TB "H5'3" "3H5'" H 0 0 N N N -5.789  101.096 60.530 6.011  -3.323 0.718  "H5'3" 1TB 41 
1TB "H7'1" "1H7'" H 0 0 N N N -3.915  100.417 54.561 5.497  2.540  1.979  "H7'1" 1TB 42 
1TB "H7'2" "2H7'" H 0 0 N N N -3.479  99.599  56.113 6.590  1.986  0.687  "H7'2" 1TB 43 
1TB "H7'3" "3H7'" H 0 0 N N N -4.729  98.950  54.980 5.399  3.267  0.357  "H7'3" 1TB 44 
# 
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 
1TB C4    C5     DOUB Y N 1  
1TB C4    C3     SING Y N 2  
1TB C4    H4     SING N N 3  
1TB C5    C6     SING Y N 4  
1TB C5    H5     SING N N 5  
1TB C6    C1     DOUB Y N 6  
1TB C6    H6     SING N N 7  
1TB C1    C2     SING Y N 8  
1TB C1    C11    SING N N 9  
1TB C2    C3     DOUB Y N 10 
1TB C2    S7     SING N N 11 
1TB C3    H3     SING N N 12 
1TB C11   O12    SING N N 13 
1TB C11   O11    DOUB N N 14 
1TB O12   C13    SING N N 15 
1TB C13   H131   SING N N 16 
1TB C13   H132   SING N N 17 
1TB C13   H133   SING N N 18 
1TB S7    N8     SING N N 19 
1TB S7    O7A    DOUB N N 20 
1TB S7    O7B    DOUB N N 21 
1TB N8    C9     SING N N 22 
1TB N8    HN8    SING N N 23 
1TB C9    O9     DOUB N N 24 
1TB C9    N10    SING N N 25 
1TB N10   "C2'"  SING N N 26 
1TB N10   C10    SING N N 27 
1TB "C2'" "N1'"  DOUB Y N 28 
1TB "C2'" "N3'"  SING Y N 29 
1TB "N1'" "C6'"  SING Y N 30 
1TB "C6'" "N5'"  DOUB Y N 31 
1TB "C6'" "C7'"  SING N N 32 
1TB "N5'" "C4'"  SING Y N 33 
1TB "C4'" "N3'"  DOUB Y N 34 
1TB "C4'" "O4'"  SING N N 35 
1TB C10   H101   SING N N 36 
1TB C10   H102   SING N N 37 
1TB C10   H103   SING N N 38 
1TB "O4'" "C5'"  SING N N 39 
1TB "C5'" "H5'1" SING N N 40 
1TB "C5'" "H5'2" SING N N 41 
1TB "C5'" "H5'3" SING N N 42 
1TB "C7'" "H7'1" SING N N 43 
1TB "C7'" "H7'2" SING N N 44 
1TB "C7'" "H7'3" SING N N 45 
# 
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 
1TB SMILES           ACDLabs              10.04 O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(OC)n2)C)C                                                                              
1TB InChI            InChI                1.02b InChI=1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H 
1TB InChIKey         InChI                1.02b VLCQZHSMCYCDJL-LILDFLRNCJ                                                                                                      
1TB SMILES_CANONICAL CACTVS               3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2                                                                            
1TB SMILES           CACTVS               3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2                                                                            
1TB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC                                                                              
1TB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1nc(nc(n1)OC)N(C)C(=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 
1TB "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate" 
1TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate" 
# 
