data_GUQ # _chem_comp.id GUQ _chem_comp.name "3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-10 _chem_comp.pdbx_modified_date 2018-10-12 _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 351.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUQ _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 6HVD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GUQ C14 C1 C 0 1 Y N N 9.161 91.263 2.178 5.918 1.611 0.356 C14 GUQ 1 GUQ C13 C2 C 0 1 Y N N 9.573 91.845 3.341 4.691 1.790 0.943 C13 GUQ 2 GUQ C12 C3 C 0 1 Y N N 10.954 92.032 3.560 3.610 0.943 0.613 C12 GUQ 3 GUQ C16 C4 C 0 1 Y N N 11.423 91.082 1.392 5.075 -0.234 -0.915 C16 GUQ 4 GUQ C15 C5 C 0 1 Y N N 10.084 90.874 1.218 6.116 0.600 -0.574 C15 GUQ 5 GUQ N N1 N 0 1 N N N 13.866 93.443 9.310 -1.441 -2.957 -0.349 N GUQ 6 GUQ C C6 C 0 1 N N N 13.038 88.804 5.607 -5.234 0.569 1.898 C GUQ 7 GUQ O O1 O 0 1 N N N 12.838 89.928 6.447 -4.080 0.130 1.179 O GUQ 8 GUQ C1 C7 C 0 1 Y N N 11.543 90.262 6.746 -3.557 0.990 0.268 C1 GUQ 9 GUQ C10 C8 C 0 1 N N N 12.786 92.585 9.284 -2.299 -1.998 -0.739 C10 GUQ 10 GUQ C11 C9 C 0 1 Y N N 12.875 92.464 4.638 1.521 0.085 0.632 C11 GUQ 11 GUQ C17 C10 C 0 1 Y N N 11.862 91.659 2.559 3.825 -0.075 -0.322 C17 GUQ 12 GUQ C2 C11 C 0 1 Y N N 10.444 89.507 6.343 -4.137 2.233 0.071 C2 GUQ 13 GUQ C3 C12 C 0 1 Y N N 9.171 89.916 6.679 -3.604 3.107 -0.857 C3 GUQ 14 GUQ C4 C13 C 0 1 Y N N 8.985 91.059 7.450 -2.488 2.750 -1.595 C4 GUQ 15 GUQ C5 C14 C 0 1 Y N N 10.074 91.824 7.846 -1.898 1.518 -1.411 C5 GUQ 16 GUQ C6 C15 C 0 1 Y N N 11.373 91.438 7.487 -2.424 0.627 -0.474 C6 GUQ 17 GUQ C7 C16 C 0 1 N N N 12.541 92.259 7.875 -1.793 -0.693 -0.267 C7 GUQ 18 GUQ C8 C17 C 0 1 N N N 13.520 92.935 7.085 -0.625 -0.948 0.400 C8 GUQ 19 GUQ C9 C18 C 0 1 N N N 14.354 93.683 8.032 -0.421 -2.414 0.339 C9 GUQ 20 GUQ N1 N2 N 0 1 N N N 13.735 92.735 5.691 0.199 -0.022 1.013 N1 GUQ 21 GUQ N2 N3 N 0 1 Y N N 11.566 92.503 4.751 2.348 0.966 1.082 N2 GUQ 22 GUQ O1 O2 O 0 1 N N N 12.177 92.148 10.265 -3.319 -2.175 -1.374 O1 GUQ 23 GUQ O2 O3 O 0 1 N N N 15.343 94.385 7.770 0.512 -3.021 0.822 O2 GUQ 24 GUQ S S1 S 0 1 Y N N 13.518 91.922 3.099 2.317 -0.960 -0.537 S GUQ 25 GUQ H10 H1 H 0 1 N N N 8.107 91.104 2.003 6.736 2.266 0.617 H10 GUQ 26 GUQ H9 H2 H 0 1 N N N 8.853 92.158 4.083 4.550 2.583 1.662 H9 GUQ 27 GUQ H12 H3 H 0 1 N N N 12.126 90.797 0.623 5.228 -1.014 -1.646 H12 GUQ 28 GUQ H11 H4 H 0 1 N N N 9.737 90.397 0.314 7.083 0.474 -1.036 H11 GUQ 29 GUQ H7 H5 H 0 1 N N N 14.249 93.842 10.143 -1.544 -3.903 -0.534 H7 GUQ 30 GUQ H H6 H 0 1 N N N 14.116 88.650 5.450 -6.041 0.778 1.195 H GUQ 31 GUQ H1 H7 H 0 1 N N N 12.605 87.911 6.081 -5.549 -0.211 2.591 H1 GUQ 32 GUQ H2 H8 H 0 1 N N N 12.548 88.979 4.638 -4.994 1.475 2.454 H2 GUQ 33 GUQ H3 H9 H 0 1 N N N 10.589 88.604 5.769 -5.007 2.518 0.643 H3 GUQ 34 GUQ H4 H10 H 0 1 N N N 8.316 89.348 6.343 -4.060 4.075 -1.007 H4 GUQ 35 GUQ H5 H11 H 0 1 N N N 7.988 91.353 7.742 -2.079 3.440 -2.319 H5 GUQ 36 GUQ H6 H12 H 0 1 N N N 9.920 92.718 8.432 -1.028 1.243 -1.990 H6 GUQ 37 GUQ H8 H13 H 0 1 N N N 14.695 92.804 5.419 -0.153 0.552 1.712 H8 GUQ 38 # 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 GUQ C15 C16 DOUB Y N 1 GUQ C15 C14 SING Y N 2 GUQ C16 C17 SING Y N 3 GUQ C14 C13 DOUB Y N 4 GUQ C17 S SING Y N 5 GUQ C17 C12 DOUB Y N 6 GUQ S C11 SING Y N 7 GUQ C13 C12 SING Y N 8 GUQ C12 N2 SING Y N 9 GUQ C11 N2 DOUB Y N 10 GUQ C11 N1 SING N N 11 GUQ C O SING N N 12 GUQ N1 C8 SING N N 13 GUQ C2 C3 DOUB Y N 14 GUQ C2 C1 SING Y N 15 GUQ O C1 SING N N 16 GUQ C3 C4 SING Y N 17 GUQ C1 C6 DOUB Y N 18 GUQ C8 C7 DOUB N N 19 GUQ C8 C9 SING N N 20 GUQ C4 C5 DOUB Y N 21 GUQ C6 C5 SING Y N 22 GUQ C6 C7 SING N N 23 GUQ O2 C9 DOUB N N 24 GUQ C7 C10 SING N N 25 GUQ C9 N SING N N 26 GUQ C10 N SING N N 27 GUQ C10 O1 DOUB N N 28 GUQ C14 H10 SING N N 29 GUQ C13 H9 SING N N 30 GUQ C16 H12 SING N N 31 GUQ C15 H11 SING N N 32 GUQ N H7 SING N N 33 GUQ C H SING N N 34 GUQ C H1 SING N N 35 GUQ C H2 SING N N 36 GUQ C2 H3 SING N N 37 GUQ C3 H4 SING N N 38 GUQ C4 H5 SING N N 39 GUQ C5 H6 SING N N 40 GUQ N1 H8 SING N N 41 # 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 GUQ InChI InChI 1.03 "InChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23)" GUQ InChIKey InChI 1.03 DKODQPUAYQCESR-UHFFFAOYSA-N GUQ SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O" GUQ SMILES CACTVS 3.385 "COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O" GUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C2=C(C(=O)NC2=O)Nc3nc4ccccc4s3" GUQ SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C2=C(C(=O)NC2=O)Nc3nc4ccccc4s3" # 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 GUQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GUQ "Create component" 2018-10-10 EBI GUQ "Initial release" 2018-10-17 RCSB #