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                   2021-03-01
_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  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"  
1TB  InChI             InChI                 1.03   "InChI=1S/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)"  
1TB  InChIKey          InChI                 1.03   VLCQZHSMCYCDJL-UHFFFAOYSA-N  
#   #
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1TB  "Create component"   2004-07-01  RCSB  
1TB  "Modify descriptor"  2011-06-04  RCSB  
1TB  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1TB
_pdbx_chem_comp_synonyms.name        "TRIBENURON METHYL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
