data_5WM # _chem_comp.id 5WM _chem_comp.name "1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-16 _chem_comp.pdbx_modified_date 2016-05-13 _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 274.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WM _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 5FDI _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 5WM O1 O1 O 0 1 N N N -6.868 1.087 16.302 3.563 1.190 0.642 O1 5WM 1 5WM O2 O2 O 0 1 N N N -4.807 1.291 17.617 4.055 0.027 -1.515 O2 5WM 2 5WM C1 C1 C 0 1 N N N -5.585 3.100 14.696 1.120 -0.521 0.892 C1 5WM 3 5WM C2 C2 C 0 1 N N N -4.705 4.126 14.046 -0.336 -0.574 0.504 C2 5WM 4 5WM C3 C3 C 0 1 Y N N -5.290 5.236 13.233 -1.089 0.666 0.277 C3 5WM 5 5WM C4 C4 C 0 1 Y N N -6.640 5.533 12.934 -0.641 1.999 0.373 C4 5WM 6 5WM C5 C5 C 0 1 Y N N -6.960 6.650 12.127 -1.497 3.045 0.121 C5 5WM 7 5WM C6 C6 C 0 1 Y N N -5.955 7.481 11.607 -2.815 2.818 -0.233 C6 5WM 8 5WM C7 C7 C 0 1 Y N N -4.586 7.216 11.888 -3.277 1.514 -0.333 C7 5WM 9 5WM C8 C8 C 0 1 Y N N -4.291 6.093 12.699 -2.429 0.472 -0.083 C8 5WM 10 5WM C9 C9 C 0 1 N N N -3.387 4.162 14.112 -0.947 -1.737 0.360 C9 5WM 11 5WM S1 S1 S 0 1 N N N -5.438 0.913 16.383 3.532 0.041 -0.193 S1 5WM 12 5WM N1 N1 N 0 1 N N N -5.065 -0.583 16.076 4.318 -1.160 0.633 N1 5WM 13 5WM N2 N2 N 0 1 N N N -4.818 1.868 15.166 1.942 -0.406 -0.315 N2 5WM 14 5WM S2 S2 S 0 1 N N N -2.713 5.507 13.216 -2.610 -1.293 -0.099 S2 5WM 15 5WM O3 O3 O 0 1 N N N -2.114 6.470 14.110 -2.808 -1.695 -1.448 O3 5WM 16 5WM O4 O4 O 0 1 N N N -1.943 5.039 12.081 -3.467 -1.649 0.976 O4 5WM 17 5WM H1 H1 H 0 1 N N N -6.076 3.560 15.566 1.294 0.342 1.534 H1 5WM 18 5WM H2 H2 H 0 1 N N N -6.348 2.782 13.970 1.386 -1.433 1.428 H2 5WM 19 5WM H3 H3 H 0 1 N N N -7.428 4.906 13.323 0.384 2.200 0.647 H3 5WM 20 5WM H4 H4 H 0 1 N N N -7.995 6.867 11.907 -1.135 4.059 0.200 H4 5WM 21 5WM H5 H5 H 0 1 N N N -6.223 8.326 10.990 -3.478 3.648 -0.428 H5 5WM 22 5WM H6 H6 H 0 1 N N N -3.801 7.847 11.498 -4.304 1.322 -0.608 H6 5WM 23 5WM H7 H7 H 0 1 N N N -2.792 3.444 14.657 -0.534 -2.726 0.487 H7 5WM 24 5WM H8 H8 H 0 1 N N N -5.429 -1.173 16.797 3.827 -1.938 0.941 H8 5WM 25 5WM H9 H9 H 0 1 N N N -5.458 -0.851 15.196 5.269 -1.085 0.810 H9 5WM 26 5WM H10 H10 H 0 1 N N N -4.702 1.278 14.367 1.556 -0.592 -1.185 H10 5WM 27 # 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 5WM C6 C7 DOUB Y N 1 5WM C6 C5 SING Y N 2 5WM C7 C8 SING Y N 3 5WM O4 S2 DOUB N N 4 5WM C5 C4 DOUB Y N 5 5WM C8 S2 SING N N 6 5WM C8 C3 DOUB Y N 7 5WM C4 C3 SING Y N 8 5WM S2 O3 DOUB N N 9 5WM S2 C9 SING N N 10 5WM C3 C2 SING N N 11 5WM C2 C9 DOUB N N 12 5WM C2 C1 SING N N 13 5WM C1 N2 SING N N 14 5WM N2 S1 SING N N 15 5WM N1 S1 SING N N 16 5WM O1 S1 DOUB N N 17 5WM S1 O2 DOUB N N 18 5WM C1 H1 SING N N 19 5WM C1 H2 SING N N 20 5WM C4 H3 SING N N 21 5WM C5 H4 SING N N 22 5WM C6 H5 SING N N 23 5WM C7 H6 SING N N 24 5WM C9 H7 SING N N 25 5WM N1 H8 SING N N 26 5WM N1 H9 SING N N 27 5WM N2 H10 SING N N 28 # 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 5WM InChI InChI 1.03 "InChI=1S/C9H10N2O4S2/c10-17(14,15)11-5-7-6-16(12,13)9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H2,10,14,15)" 5WM InChIKey InChI 1.03 KCPWPUJVAMOFBB-UHFFFAOYSA-N 5WM SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)NCC1=C[S](=O)(=O)c2ccccc12" 5WM SMILES CACTVS 3.385 "N[S](=O)(=O)NCC1=C[S](=O)(=O)c2ccccc12" 5WM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=CS2(=O)=O)CNS(=O)(=O)N" 5WM SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=CS2(=O)=O)CNS(=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 5WM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WM "Create component" 2015-12-16 EBI 5WM "Initial release" 2016-05-18 RCSB #