data_G8A # _chem_comp.id G8A _chem_comp.name "ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 I N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "iodomuron methyl" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-14 _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 506.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8A _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 6DEN _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 G8A C02 C1 C 0 1 Y N N -58.649 -56.798 -10.003 3.139 0.324 -0.113 C02 G8A 1 G8A C04 C2 C 0 1 Y N N -56.720 -57.798 -9.289 1.402 1.665 0.589 C04 G8A 2 G8A C06 C3 C 0 1 N N N -54.437 -58.725 -8.753 -0.652 0.667 1.223 C06 G8A 3 G8A C09 C4 C 0 1 Y N N -52.053 -60.943 -9.068 -2.938 -1.474 0.382 C09 G8A 4 G8A C10 C5 C 0 1 Y N N -52.614 -61.351 -10.253 -3.559 -0.900 -0.730 C10 G8A 5 G8A C11 C6 C 0 1 N N N -53.176 -60.389 -11.270 -4.134 0.458 -0.639 C11 G8A 6 G8A C13 C7 C 0 1 N N N -55.076 -59.480 -12.469 -5.281 2.339 -1.558 C13 G8A 7 G8A C14 C8 C 0 1 N N N -56.557 -59.773 -12.455 -6.168 2.690 -2.755 C14 G8A 8 G8A C16 C9 C 0 1 Y N N -52.714 -62.688 -10.562 -3.634 -1.615 -1.927 C16 G8A 9 G8A C17 C10 C 0 1 Y N N -52.219 -63.621 -9.687 -3.095 -2.883 -2.004 C17 G8A 10 G8A C18 C11 C 0 1 Y N N -51.644 -63.214 -8.514 -2.481 -3.446 -0.899 C18 G8A 11 G8A C19 C12 C 0 1 Y N N -51.565 -61.888 -8.184 -2.398 -2.740 0.289 C19 G8A 12 G8A C24 C13 C 0 1 Y N N -58.694 -58.791 -8.656 3.336 2.702 -0.112 C24 G8A 13 G8A C26 C14 C 0 1 N N N -60.757 -59.938 -8.262 3.396 5.075 -0.060 C26 G8A 14 G8A C27 C15 C 0 1 Y N N -59.415 -57.800 -9.328 3.898 1.452 -0.365 C27 G8A 15 G8A I01 I1 I 0 1 N N N -59.492 -55.225 -11.117 3.928 -1.585 -0.465 I01 G8A 16 G8A N03 N1 N 0 1 Y N N -57.331 -56.860 -9.946 1.908 0.464 0.358 N03 G8A 17 G8A N05 N2 N 0 1 N N N -55.322 -57.773 -9.333 0.108 1.770 1.084 N05 G8A 18 G8A N07 N3 N 0 1 N N N -53.117 -58.341 -9.086 -1.939 0.779 1.606 N07 G8A 19 G8A N23 N4 N 0 1 Y N N -57.354 -58.781 -8.647 2.097 2.768 0.361 N23 G8A 20 G8A O12 O1 O 0 1 N N N -54.575 -60.357 -11.428 -4.843 0.959 -1.669 O12 G8A 21 G8A O15 O2 O 0 1 N N N -52.484 -59.685 -11.942 -3.967 1.122 0.363 O15 G8A 22 G8A O20 O3 O 0 1 N N N -51.861 -59.193 -7.144 -4.156 -0.136 2.188 O20 G8A 23 G8A O21 O4 O 0 1 N N N -50.733 -58.606 -9.149 -2.075 -1.384 2.787 O21 G8A 24 G8A O22 O5 O 0 1 N N N -54.679 -59.708 -8.089 -0.177 -0.431 1.002 O22 G8A 25 G8A O25 O6 O 0 1 N N N -59.360 -59.831 -7.944 4.044 3.834 -0.345 O25 G8A 26 G8A S08 S1 S 0 1 N N N -51.924 -59.233 -8.573 -2.839 -0.581 1.897 S08 G8A 27 G8A H1 H1 H 0 1 N N N -54.631 -59.726 -13.445 -4.412 2.996 -1.545 H1 G8A 28 G8A H2 H2 H 0 1 N N N -54.877 -58.425 -12.230 -5.848 2.467 -0.636 H2 G8A 29 G8A H3 H3 H 0 1 N N N -57.060 -59.158 -13.216 -6.425 3.749 -2.718 H3 G8A 30 G8A H4 H4 H 0 1 N N N -56.722 -60.838 -12.677 -5.632 2.477 -3.679 H4 G8A 31 G8A H5 H5 H 0 1 N N N -56.968 -59.537 -11.462 -7.080 2.094 -2.718 H5 G8A 32 G8A H6 H6 H 0 1 N N N -53.178 -63.000 -11.486 -4.113 -1.177 -2.790 H6 G8A 33 G8A H7 H7 H 0 1 N N N -52.283 -64.673 -9.923 -3.152 -3.437 -2.929 H7 G8A 34 G8A H8 H8 H 0 1 N N N -51.245 -63.953 -7.835 -2.062 -4.438 -0.965 H8 G8A 35 G8A H9 H9 H 0 1 N N N -51.127 -61.583 -7.245 -1.914 -3.184 1.146 H9 G8A 36 G8A H10 H10 H 0 1 N N N -61.205 -60.756 -7.679 2.495 5.162 -0.667 H10 G8A 37 G8A H11 H11 H 0 1 N N N -61.263 -58.993 -8.015 3.127 5.110 0.996 H11 G8A 38 G8A H12 H12 H 0 1 N N N -60.874 -60.146 -9.336 4.071 5.899 -0.290 H12 G8A 39 G8A H13 H13 H 0 1 N N N -60.495 -57.791 -9.337 4.904 1.366 -0.749 H13 G8A 40 G8A H14 H14 H 0 1 N N N -54.902 -57.008 -9.822 -0.248 2.639 1.330 H14 G8A 41 G8A H15 H15 H 0 1 N N N -52.945 -57.523 -9.634 -2.339 1.656 1.711 H15 G8A 42 # # 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 G8A C13 C14 SING N N 1 G8A C13 O12 SING N N 2 G8A O15 C11 DOUB N N 3 G8A O12 C11 SING N N 4 G8A C11 C10 SING N N 5 G8A I01 C02 SING N N 6 G8A C16 C10 DOUB Y N 7 G8A C16 C17 SING Y N 8 G8A C10 C09 SING Y N 9 G8A C02 N03 DOUB Y N 10 G8A C02 C27 SING Y N 11 G8A N03 C04 SING Y N 12 G8A C17 C18 DOUB Y N 13 G8A N05 C04 SING N N 14 G8A N05 C06 SING N N 15 G8A C27 C24 DOUB Y N 16 G8A C04 N23 DOUB Y N 17 G8A O21 S08 DOUB N N 18 G8A N07 C06 SING N N 19 G8A N07 S08 SING N N 20 G8A C09 S08 SING N N 21 G8A C09 C19 DOUB Y N 22 G8A C06 O22 DOUB N N 23 G8A C24 N23 SING Y N 24 G8A C24 O25 SING N N 25 G8A S08 O20 DOUB N N 26 G8A C18 C19 SING Y N 27 G8A C26 O25 SING N N 28 G8A C13 H1 SING N N 29 G8A C13 H2 SING N N 30 G8A C14 H3 SING N N 31 G8A C14 H4 SING N N 32 G8A C14 H5 SING N N 33 G8A C16 H6 SING N N 34 G8A C17 H7 SING N N 35 G8A C18 H8 SING N N 36 G8A C19 H9 SING N N 37 G8A C26 H10 SING N N 38 G8A C26 H11 SING N N 39 G8A C26 H12 SING N N 40 G8A C27 H13 SING N N 41 G8A N05 H14 SING N N 42 G8A N07 H15 SING N N 43 # # 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 G8A SMILES ACDLabs 12.01 "c1(nc(nc(OC)c1)NC(=O)NS(c2ccccc2C(OCC)=O)(=O)=O)I" G8A InChI InChI 1.03 "InChI=1S/C15H15IN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)" G8A InChIKey InChI 1.03 MBKBRLAPOVKBPR-UHFFFAOYSA-N G8A SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2" G8A SMILES CACTVS 3.385 "CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2" G8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC" G8A SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)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 G8A "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" G8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[(4-iodanyl-6-methoxy-pyrimidin-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 G8A "Create component" 2018-05-14 RCSB G8A "Modify name" 2018-05-14 RCSB G8A "Modify name" 2018-05-15 RCSB G8A "Initial release" 2018-09-26 RCSB G8A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G8A _pdbx_chem_comp_synonyms.name "iodomuron methyl" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##