data_WM3 # _chem_comp.id WM3 _chem_comp.name benzenesulfonohydrazide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-16 _chem_comp.pdbx_modified_date 2015-08-07 _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 172.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WM3 _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 4N1R _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 WM3 OAB OAB O 0 1 N N N -2.669 -15.535 4.496 -1.448 -1.787 -0.153 OAB WM3 1 WM3 SAD SAD S 0 1 N N N -1.281 -15.433 4.615 -1.219 -0.393 -0.305 SAD WM3 2 WM3 OAE OAE O 0 1 N N N -0.804 -15.941 5.860 -1.610 0.338 -1.459 OAE WM3 3 WM3 NAC NAC N 0 1 N N N -0.491 -16.220 3.425 -1.951 0.344 0.985 NAC WM3 4 WM3 NAA NAA N 0 1 N N N 0.842 -16.601 3.651 -1.791 1.686 1.187 NAA WM3 5 WM3 CAG CAG C 0 1 Y N N -0.691 -13.933 4.527 0.517 -0.151 -0.127 CAG WM3 6 WM3 CAF CAF C 0 1 Y N N -0.099 -13.384 5.647 1.276 -1.074 0.569 CAF WM3 7 WM3 CAH CAH C 0 1 Y N N -0.759 -13.207 3.320 1.121 0.959 -0.687 CAH WM3 8 WM3 CAK CAK C 0 1 Y N N -0.223 -11.906 3.289 2.484 1.149 -0.548 CAK WM3 9 WM3 CAJ CAJ C 0 1 Y N N 0.348 -11.341 4.425 3.241 0.229 0.152 CAJ WM3 10 WM3 CAI CAI C 0 1 Y N N 0.447 -12.087 5.610 2.638 -0.883 0.709 CAI WM3 11 WM3 H1 H1 H 0 1 N N N -0.497 -15.625 2.621 -2.494 -0.177 1.597 H1 WM3 12 WM3 H2 H2 H 0 1 N N N 1.197 -17.071 2.842 -2.075 2.210 0.373 H2 WM3 13 WM3 H3 H3 H 0 1 N N N 1.395 -15.788 3.833 -2.293 1.991 2.007 H3 WM3 14 WM3 H4 H4 H 0 1 N N N -0.054 -13.956 6.562 0.804 -1.943 1.003 H4 WM3 15 WM3 H5 H5 H 0 1 N N N -1.212 -13.639 2.440 0.529 1.678 -1.234 H5 WM3 16 WM3 H6 H6 H 0 1 N N N -0.255 -11.338 2.371 2.956 2.015 -0.987 H6 WM3 17 WM3 H7 H7 H 0 1 N N N 0.716 -10.326 4.395 4.306 0.377 0.260 H7 WM3 18 WM3 H8 H8 H 0 1 N N N 0.935 -11.672 6.480 3.230 -1.602 1.256 H8 WM3 19 # 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 WM3 CAK CAH DOUB Y N 1 WM3 CAK CAJ SING Y N 2 WM3 CAH CAG SING Y N 3 WM3 NAC NAA SING N N 4 WM3 NAC SAD SING N N 5 WM3 CAJ CAI DOUB Y N 6 WM3 OAB SAD DOUB N N 7 WM3 CAG SAD SING N N 8 WM3 CAG CAF DOUB Y N 9 WM3 SAD OAE DOUB N N 10 WM3 CAI CAF SING Y N 11 WM3 NAC H1 SING N N 12 WM3 NAA H2 SING N N 13 WM3 NAA H3 SING N N 14 WM3 CAF H4 SING N N 15 WM3 CAH H5 SING N N 16 WM3 CAK H6 SING N N 17 WM3 CAJ H7 SING N N 18 WM3 CAI H8 SING N N 19 # 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 WM3 SMILES ACDLabs 12.01 "O=S(=O)(NN)c1ccccc1" WM3 InChI InChI 1.03 "InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2" WM3 InChIKey InChI 1.03 VJRITMATACIYAF-UHFFFAOYSA-N WM3 SMILES_CANONICAL CACTVS 3.385 "NN[S](=O)(=O)c1ccccc1" WM3 SMILES CACTVS 3.385 "NN[S](=O)(=O)c1ccccc1" WM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NN" WM3 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NN" # 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 WM3 "SYSTEMATIC NAME" ACDLabs 12.01 benzenesulfonohydrazide WM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 benzenesulfonohydrazide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WM3 "Create component" 2013-10-16 RCSB WM3 "Initial release" 2015-08-12 RCSB #