data_6R4 # _chem_comp.id 6R4 _chem_comp.name "methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Propoxycarbazone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-27 _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 398.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5K6T _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 6R4 O01 O1 O 0 1 N N N 68.951 -81.072 -13.695 0.682 -2.158 0.280 O01 6R4 1 6R4 C02 C1 C 0 1 N N N 69.751 -81.327 -14.633 -0.047 -1.204 0.467 C02 6R4 2 6R4 N03 N1 N 0 1 N N N 69.576 -82.563 -15.423 0.434 -0.096 1.066 N03 6R4 3 6R4 S04 S1 S 0 1 N N N 68.327 -83.594 -15.049 1.981 -0.079 1.656 S04 6R4 4 6R4 C05 C2 C 0 1 Y N N 66.769 -82.704 -14.883 3.067 -0.249 0.279 C05 6R4 5 6R4 C06 C3 C 0 1 Y N N 65.925 -83.044 -13.813 3.894 -1.348 0.182 C06 6R4 6 6R4 C07 C4 C 0 1 Y N N 64.716 -82.393 -13.632 4.748 -1.483 -0.898 C07 6R4 7 6R4 C08 C5 C 0 1 Y N N 64.326 -81.382 -14.523 4.778 -0.517 -1.888 C08 6R4 8 6R4 C09 C6 C 0 1 Y N N 65.161 -81.041 -15.588 3.956 0.588 -1.804 C09 6R4 9 6R4 C10 C7 C 0 1 Y N N 66.382 -81.696 -15.772 3.089 0.728 -0.719 C10 6R4 10 6R4 C11 C8 C 0 1 N N N 67.246 -81.292 -16.938 2.205 1.908 -0.623 C11 6R4 11 6R4 O12 O2 O 0 1 N N N 67.674 -79.947 -17.066 2.328 2.915 -1.508 O12 6R4 12 6R4 C13 C9 C 0 1 N N N 68.655 -79.748 -18.044 1.427 4.043 -1.353 C13 6R4 13 6R4 O14 O3 O 0 1 N N N 67.571 -82.128 -17.795 1.368 1.969 0.255 O14 6R4 14 6R4 O15 O4 O 0 1 N N N 68.634 -84.343 -13.832 2.196 1.224 2.179 O15 6R4 15 6R4 O16 O5 O 0 1 N N N 68.220 -84.677 -16.010 2.127 -1.261 2.431 O16 6R4 16 6R4 N17 N2 N 0 1 N N N 70.801 -80.416 -14.912 -1.335 -1.252 0.072 N17 6R4 17 6R4 N18 N3 N 0 1 N N N 71.034 -79.209 -14.201 -2.287 -0.234 0.221 N18 6R4 18 6R4 C19 C10 C 0 1 N N N 72.175 -78.572 -14.770 -3.409 -0.655 -0.283 C19 6R4 19 6R4 O20 O6 O 0 1 N N N 72.727 -77.347 -14.342 -4.567 0.047 -0.327 O20 6R4 20 6R4 C21 C11 C 0 1 N N N 71.871 -76.621 -13.464 -4.550 1.363 0.230 C21 6R4 21 6R4 C22 C12 C 0 1 N N N 72.513 -76.628 -12.056 -5.937 1.994 0.089 C22 6R4 22 6R4 C23 C13 C 0 1 N N N 72.960 -75.241 -11.618 -5.918 3.403 0.685 C23 6R4 23 6R4 N24 N4 N 0 1 N N N 72.651 -79.385 -15.835 -3.225 -1.930 -0.764 N24 6R4 24 6R4 C25 C14 C 0 1 N N N 73.793 -79.089 -16.664 -4.246 -2.758 -1.410 C25 6R4 25 6R4 C26 C15 C 0 1 N N N 71.807 -80.529 -15.930 -1.944 -2.286 -0.545 C26 6R4 26 6R4 O27 O7 O 0 1 N N N 71.920 -81.448 -16.739 -1.431 -3.348 -0.843 O27 6R4 27 6R4 H1 H1 H 0 1 N N N 70.201 -82.777 -16.174 -0.126 0.692 1.150 H1 6R4 28 6R4 H2 H2 H 0 1 N N N 66.222 -83.821 -13.124 3.875 -2.106 0.952 H2 6R4 29 6R4 H3 H3 H 0 1 N N N 64.075 -82.663 -12.806 5.393 -2.345 -0.969 H3 6R4 30 6R4 H4 H4 H 0 1 N N N 63.385 -80.870 -14.386 5.447 -0.627 -2.729 H4 6R4 31 6R4 H5 H5 H 0 1 N N N 64.861 -80.264 -16.276 3.981 1.342 -2.577 H5 6R4 32 6R4 H6 H6 H 0 1 N N N 68.929 -78.683 -18.078 1.576 4.495 -0.372 H6 6R4 33 6R4 H7 H7 H 0 1 N N N 69.544 -80.348 -17.799 1.631 4.781 -2.128 H7 6R4 34 6R4 H8 H8 H 0 1 N N N 68.263 -80.057 -19.024 0.396 3.699 -1.441 H8 6R4 35 6R4 H9 H9 H 0 1 N N N 71.763 -75.586 -13.820 -4.281 1.308 1.285 H9 6R4 36 6R4 H10 H10 H 0 1 N N N 70.882 -77.101 -13.426 -3.818 1.972 -0.300 H10 6R4 37 6R4 H11 H11 H 0 1 N N N 71.776 -77.007 -11.333 -6.205 2.049 -0.966 H11 6R4 38 6R4 H12 H12 H 0 1 N N N 73.388 -77.294 -12.070 -6.669 1.385 0.619 H12 6R4 39 6R4 H13 H13 H 0 1 N N N 73.408 -75.299 -10.615 -5.650 3.348 1.740 H13 6R4 40 6R4 H14 H14 H 0 1 N N N 73.704 -74.854 -12.330 -5.187 4.013 0.155 H14 6R4 41 6R4 H15 H15 H 0 1 N N N 72.091 -74.567 -11.593 -6.906 3.853 0.585 H15 6R4 42 6R4 H16 H16 H 0 1 N N N 74.239 -78.135 -16.347 -4.232 -2.580 -2.485 H16 6R4 43 6R4 H17 H17 H 0 1 N N N 74.537 -79.893 -16.564 -4.039 -3.810 -1.213 H17 6R4 44 6R4 H18 H18 H 0 1 N N N 73.474 -79.013 -17.714 -5.228 -2.501 -1.011 H18 6R4 45 # # 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 6R4 C13 O12 SING N N 1 6R4 O14 C11 DOUB N N 2 6R4 O12 C11 SING N N 3 6R4 C11 C10 SING N N 4 6R4 O27 C26 DOUB N N 5 6R4 C25 N24 SING N N 6 6R4 O16 S04 DOUB N N 7 6R4 C26 N24 SING N N 8 6R4 C26 N17 SING N N 9 6R4 N24 C19 SING N N 10 6R4 C10 C09 DOUB Y N 11 6R4 C10 C05 SING Y N 12 6R4 C09 C08 SING Y N 13 6R4 N03 S04 SING N N 14 6R4 N03 C02 SING N N 15 6R4 S04 C05 SING N N 16 6R4 S04 O15 DOUB N N 17 6R4 N17 C02 SING N N 18 6R4 N17 N18 SING N N 19 6R4 C05 C06 DOUB Y N 20 6R4 C19 O20 SING N N 21 6R4 C19 N18 DOUB N N 22 6R4 C02 O01 DOUB N N 23 6R4 C08 C07 DOUB Y N 24 6R4 O20 C21 SING N N 25 6R4 C06 C07 SING Y N 26 6R4 C21 C22 SING N N 27 6R4 C22 C23 SING N N 28 6R4 N03 H1 SING N N 29 6R4 C06 H2 SING N N 30 6R4 C07 H3 SING N N 31 6R4 C08 H4 SING N N 32 6R4 C09 H5 SING N N 33 6R4 C13 H6 SING N N 34 6R4 C13 H7 SING N N 35 6R4 C13 H8 SING N N 36 6R4 C21 H9 SING N N 37 6R4 C21 H10 SING N N 38 6R4 C22 H11 SING N N 39 6R4 C22 H12 SING N N 40 6R4 C23 H13 SING N N 41 6R4 C23 H14 SING N N 42 6R4 C23 H15 SING N N 43 6R4 C25 H16 SING N N 44 6R4 C25 H17 SING N N 45 6R4 C25 H18 SING N N 46 # # 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 6R4 InChI InChI 1.03 "InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)" 6R4 InChIKey InChI 1.03 JTHMVYBOQLDDIY-UHFFFAOYSA-N 6R4 SMILES_CANONICAL CACTVS 3.385 "CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C" 6R4 SMILES CACTVS 3.385 "CCCOC1=NN(C(=O)N[S](=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C" 6R4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC" 6R4 SMILES "OpenEye OEToolkits" 2.0.5 "CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC" # _pdbx_chem_comp_identifier.comp_id 6R4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]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 6R4 "Create component" 2016-05-27 RCSB 6R4 "Other modification" 2016-06-02 RCSB 6R4 "Initial release" 2017-02-08 RCSB 6R4 "Modify synonyms" 2018-05-24 RCSB 6R4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6R4 _pdbx_chem_comp_synonyms.name Propoxycarbazone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##