data_RA9 # _chem_comp.id RA9 _chem_comp.name "2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N5 O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _chem_comp.pdbx_modified_date 2018-01-12 _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 345.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RA9 _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 5NXW _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 RA9 O2 O1 O 0 1 N N N -7.509 2.637 16.708 -6.919 0.935 0.052 O2 RA9 1 RA9 S2 S1 S 0 1 N N N -6.069 2.593 16.797 -6.183 -0.280 0.100 S2 RA9 2 RA9 O1 O2 O 0 1 N N N -5.496 2.707 18.140 -6.340 -1.243 1.133 O1 RA9 3 RA9 N4 N1 N 0 1 N N N -5.509 1.282 16.057 -6.489 -1.069 -1.324 N4 RA9 4 RA9 C2 C1 C 0 1 Y N N -5.530 3.939 15.945 -4.480 0.169 0.092 C2 RA9 5 RA9 C1 C2 C 0 1 Y N N -4.187 4.114 15.578 -4.090 1.389 -0.429 C1 RA9 6 RA9 C3 C3 C 0 1 Y N N -6.417 4.961 15.526 -3.536 -0.697 0.613 C3 RA9 7 RA9 C4 C4 C 0 1 Y N N -6.009 6.078 14.807 -2.200 -0.347 0.609 C4 RA9 8 RA9 C5 C5 C 0 1 Y N N -4.677 6.234 14.440 -1.804 0.875 0.081 C5 RA9 9 RA9 C C6 C 0 1 Y N N -3.765 5.258 14.850 -2.756 1.744 -0.437 C RA9 10 RA9 N N2 N 0 1 N N N -4.241 7.350 13.752 -0.451 1.232 0.075 N RA9 11 RA9 C6 C7 C 0 1 N N N -2.941 7.737 13.522 0.495 0.284 -0.077 C6 RA9 12 RA9 O O3 O 0 1 N N N -1.884 7.186 13.806 0.173 -0.863 -0.305 O RA9 13 RA9 C7 C8 C 0 1 N N N -2.674 9.069 12.872 1.952 0.650 0.036 C7 RA9 14 RA9 S S2 S 0 1 N N N -1.444 9.884 13.854 2.969 -0.831 -0.216 S RA9 15 RA9 C8 C9 C 0 1 Y N N -1.653 11.535 13.368 4.612 -0.217 -0.051 C8 RA9 16 RA9 N1 N3 N 0 1 Y N N -2.395 11.869 12.293 4.932 1.014 0.199 N1 RA9 17 RA9 S1 S3 S 0 1 Y N N -0.883 12.776 14.294 6.080 -1.179 -0.191 S1 RA9 18 RA9 C9 C10 C 0 1 Y N N -1.635 13.821 13.130 7.061 0.251 0.111 C9 RA9 19 RA9 N2 N4 N 0 1 Y N N -2.386 13.275 12.146 6.283 1.272 0.287 N2 RA9 20 RA9 N3 N5 N 0 1 N N N -1.461 15.161 13.213 8.450 0.279 0.159 N3 RA9 21 RA9 H1 H1 H 0 1 N N N -5.817 0.466 16.546 -7.148 -0.716 -1.942 H1 RA9 22 RA9 H2 H2 H 0 1 N N N -5.852 1.257 15.118 -6.009 -1.883 -1.541 H2 RA9 23 RA9 H3 H3 H 0 1 N N N -3.460 3.364 15.854 -4.831 2.065 -0.831 H3 RA9 24 RA9 H4 H4 H 0 1 N N N -7.463 4.867 15.778 -3.843 -1.647 1.023 H4 RA9 25 RA9 H5 H5 H 0 1 N N N -6.732 6.831 14.531 -1.463 -1.024 1.016 H5 RA9 26 RA9 H6 H6 H 0 1 N N N -2.719 5.376 14.609 -2.452 2.695 -0.848 H6 RA9 27 RA9 H7 H7 H 0 1 N N N -4.952 7.945 13.378 -0.195 2.161 0.181 H7 RA9 28 RA9 H8 H8 H 0 1 N N N -2.303 8.922 11.847 2.200 1.394 -0.722 H8 RA9 29 RA9 H9 H9 H 0 1 N N N -3.596 9.669 12.846 2.148 1.061 1.026 H9 RA9 30 RA9 H10 H10 H 0 1 N N N -1.956 15.609 12.468 8.956 -0.536 0.019 H10 RA9 31 RA9 H11 H11 H 0 1 N N N -1.812 15.489 14.090 8.912 1.114 0.331 H11 RA9 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 RA9 N2 N1 SING Y N 1 RA9 N2 C9 DOUB Y N 2 RA9 N1 C8 DOUB Y N 3 RA9 C7 C6 SING N N 4 RA9 C7 S SING N N 5 RA9 C9 N3 SING N N 6 RA9 C9 S1 SING Y N 7 RA9 C8 S SING N N 8 RA9 C8 S1 SING Y N 9 RA9 C6 N SING N N 10 RA9 C6 O DOUB N N 11 RA9 N C5 SING N N 12 RA9 C5 C4 DOUB Y N 13 RA9 C5 C SING Y N 14 RA9 C4 C3 SING Y N 15 RA9 C C1 DOUB Y N 16 RA9 C3 C2 DOUB Y N 17 RA9 C1 C2 SING Y N 18 RA9 C2 S2 SING N N 19 RA9 N4 S2 SING N N 20 RA9 O2 S2 DOUB N N 21 RA9 S2 O1 DOUB N N 22 RA9 N4 H1 SING N N 23 RA9 N4 H2 SING N N 24 RA9 C1 H3 SING N N 25 RA9 C3 H4 SING N N 26 RA9 C4 H5 SING N N 27 RA9 C H6 SING N N 28 RA9 N H7 SING N N 29 RA9 C7 H8 SING N N 30 RA9 C7 H9 SING N N 31 RA9 N3 H10 SING N N 32 RA9 N3 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 RA9 InChI InChI 1.03 "InChI=1S/C10H11N5O3S3/c11-9-14-15-10(20-9)19-5-8(16)13-6-1-3-7(4-2-6)21(12,17)18/h1-4H,5H2,(H2,11,14)(H,13,16)(H2,12,17,18)" RA9 InChIKey InChI 1.03 XOOCPGSAGIALAP-UHFFFAOYSA-N RA9 SMILES_CANONICAL CACTVS 3.385 "Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1" RA9 SMILES CACTVS 3.385 "Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1" RA9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CSc2nnc(s2)N)S(=O)(=O)N" RA9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)CSc2nnc(s2)N)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 RA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{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 RA9 "Create component" 2017-05-11 EBI RA9 "Initial release" 2018-01-17 RCSB #