data_75Y # _chem_comp.id 75Y _chem_comp.name "2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-05 _chem_comp.pdbx_modified_date 2017-09-01 _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 309.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75Y _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 5T74 _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 75Y C4 C1 C 0 1 Y N N 15.812 3.171 15.878 -3.191 -0.082 -0.019 C4 75Y 1 75Y C5 C2 C 0 1 Y N N 17.097 3.284 15.359 -2.194 0.862 -0.180 C5 75Y 2 75Y C6 C3 C 0 1 Y N N 17.451 4.414 14.607 -0.911 0.466 -0.501 C6 75Y 3 75Y C20 C4 C 0 1 N N N 15.083 8.939 10.257 4.568 -0.353 1.139 C20 75Y 4 75Y O17 O1 O 0 1 N N N 15.747 11.040 12.726 4.439 1.255 -1.819 O17 75Y 5 75Y C16 C5 C 0 1 N N N 15.357 10.413 11.742 4.655 0.862 -0.690 C16 75Y 6 75Y C18 C6 C 0 1 N N N 14.414 10.857 10.923 5.572 1.492 0.285 C18 75Y 7 75Y C19 C7 C 0 1 N N N 14.237 9.931 9.985 5.519 0.749 1.403 C19 75Y 8 75Y O21 O2 O 0 1 N N N 15.189 7.909 9.593 4.258 -1.227 1.923 O21 75Y 9 75Y N15 N1 N 0 1 N N N 15.790 9.214 11.350 4.100 -0.220 -0.115 N15 75Y 10 75Y C14 C8 C 0 1 N N N 16.822 8.386 11.969 3.134 -1.115 -0.755 C14 75Y 11 75Y C12 C9 C 0 1 N N N 16.122 7.353 12.885 1.736 -0.618 -0.491 C12 75Y 12 75Y O13 O3 O 0 1 N N N 14.891 7.346 12.918 1.564 0.386 0.167 O13 75Y 13 75Y N11 N2 N 0 1 N N N 16.958 6.511 13.591 0.677 -1.288 -0.987 N11 75Y 14 75Y C1 C10 C 0 1 Y N N 16.536 5.457 14.358 -0.622 -0.883 -0.662 C1 75Y 15 75Y C2 C11 C 0 1 Y N N 15.251 5.321 14.892 -1.626 -1.829 -0.500 C2 75Y 16 75Y C3 C12 C 0 1 Y N N 14.902 4.200 15.633 -2.906 -1.426 -0.173 C3 75Y 17 75Y S18 S1 S 0 1 N N N 15.326 1.761 16.813 -4.827 0.428 0.390 S18 75Y 18 75Y O9 O4 O 0 1 N N N 15.918 1.898 18.195 -5.451 -0.686 1.014 O9 75Y 19 75Y O10 O5 O 0 1 N N N 13.821 1.739 16.776 -4.707 1.700 1.012 O10 75Y 20 75Y N8 N3 N 0 1 N N N 15.926 0.533 16.197 -5.634 0.679 -1.034 N8 75Y 21 75Y H1 H1 H 0 1 N N N 17.822 2.503 15.535 -2.419 1.911 -0.055 H1 75Y 22 75Y H2 H2 H 0 1 N N N 18.452 4.487 14.208 -0.132 1.204 -0.627 H2 75Y 23 75Y H3 H3 H 0 1 N N N 13.887 11.796 11.003 6.170 2.378 0.128 H3 75Y 24 75Y H4 H4 H 0 1 N N N 13.541 9.975 9.161 6.065 0.924 2.318 H4 75Y 25 75Y H5 H5 H 0 1 N N N 17.398 7.864 11.191 3.315 -1.136 -1.830 H5 75Y 26 75Y H6 H6 H 0 1 N N N 17.498 9.016 12.566 3.244 -2.120 -0.348 H6 75Y 27 75Y H7 H7 H 0 1 N N N 17.942 6.683 13.539 0.816 -2.052 -1.569 H7 75Y 28 75Y H8 H8 H 0 1 N N N 14.520 6.098 14.726 -1.405 -2.879 -0.625 H8 75Y 29 75Y H9 H9 H 0 1 N N N 13.901 4.122 16.030 -3.687 -2.161 -0.047 H9 75Y 30 75Y H10 H10 H 0 1 N N N 15.653 -0.272 16.724 -6.593 0.537 -1.080 H10 75Y 31 75Y H11 H11 H 0 1 N N N 15.602 0.440 15.255 -5.148 0.966 -1.823 H11 75Y 32 # 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 75Y O21 C20 DOUB N N 1 75Y C19 C20 SING N N 2 75Y C19 C18 DOUB N N 3 75Y C20 N15 SING N N 4 75Y C18 C16 SING N N 5 75Y N15 C16 SING N N 6 75Y N15 C14 SING N N 7 75Y C16 O17 DOUB N N 8 75Y C14 C12 SING N N 9 75Y C12 O13 DOUB N N 10 75Y C12 N11 SING N N 11 75Y N11 C1 SING N N 12 75Y C1 C6 DOUB Y N 13 75Y C1 C2 SING Y N 14 75Y C6 C5 SING Y N 15 75Y C2 C3 DOUB Y N 16 75Y C5 C4 DOUB Y N 17 75Y C3 C4 SING Y N 18 75Y C4 S18 SING N N 19 75Y N8 S18 SING N N 20 75Y O10 S18 DOUB N N 21 75Y S18 O9 DOUB N N 22 75Y C5 H1 SING N N 23 75Y C6 H2 SING N N 24 75Y C18 H3 SING N N 25 75Y C19 H4 SING N N 26 75Y C14 H5 SING N N 27 75Y C14 H6 SING N N 28 75Y N11 H7 SING N N 29 75Y C2 H8 SING N N 30 75Y C3 H9 SING N N 31 75Y N8 H10 SING N N 32 75Y N8 H11 SING N N 33 # 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 75Y InChI InChI 1.03 "InChI=1S/C12H11N3O5S/c13-21(19,20)9-3-1-8(2-4-9)14-10(16)7-15-11(17)5-6-12(15)18/h1-6H,7H2,(H,14,16)(H2,13,19,20)" 75Y InChIKey InChI 1.03 UXHVNEWXEIRLPY-UHFFFAOYSA-N 75Y SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O)cc1" 75Y SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O)cc1" 75Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1NC(=O)CN2C(=O)C=CC2=O)S(=O)(=O)N" 75Y SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1NC(=O)CN2C(=O)C=CC2=O)S(=O)(=O)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 75Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75Y "Create component" 2016-09-05 EBI 75Y "Initial release" 2017-09-06 RCSB #