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 2020-06-17 _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 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" 1SM InChI InChI 1.03 "InChI=1S/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)" 1SM InChIKey InChI 1.03 ZDXMLEQEMNLCQG-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1SM "Create component" 2004-07-01 RCSB 1SM "Modify descriptor" 2011-06-04 RCSB 1SM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1SM _pdbx_chem_comp_synonyms.name "SULFOMETURON METHYL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##