data_75W # _chem_comp.id 75W _chem_comp.name "4-[(E)-diazenyl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-02 _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 185.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75W _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 5T71 _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 75W C4 C1 C 0 1 Y N N 15.804 3.045 16.060 -0.393 -0.062 0.056 C4 75W 1 75W C5 C2 C 0 1 Y N N 17.149 3.138 15.715 0.386 1.082 0.052 C5 75W 2 75W C6 C3 C 0 1 Y N N 17.629 4.239 14.999 1.761 0.983 0.018 C6 75W 3 75W N12 N1 N 0 1 N N N 16.798 6.540 12.876 4.434 0.644 -0.050 N12 75W 4 75W N11 N2 N 0 1 N N N 17.241 6.316 13.953 3.733 -0.379 -0.046 N11 75W 5 75W C1 C4 C 0 1 Y N N 16.758 5.268 14.633 2.367 -0.274 -0.012 C1 75W 6 75W C2 C5 C 0 1 Y N N 15.411 5.189 14.986 1.576 -1.424 -0.008 C2 75W 7 75W C3 C6 C 0 1 Y N N 14.942 4.084 15.699 0.201 -1.311 0.032 C3 75W 8 75W S18 S1 S 0 1 N N N 15.240 1.653 16.957 -2.149 0.073 0.100 S18 75W 9 75W O9 O1 O 0 1 N N N 15.827 1.781 18.321 -2.632 -1.150 0.640 O9 75W 10 75W O10 O2 O 0 1 N N N 13.742 1.690 16.937 -2.440 1.342 0.667 O10 75W 11 75W N8 N3 N 0 1 N N N 15.832 0.431 16.347 -2.676 0.130 -1.469 N8 75W 12 75W H1 H1 H 0 1 N N N 17.830 2.351 16.004 -0.085 2.053 0.075 H1 75W 13 75W H2 H2 H 0 1 N N N 18.673 4.294 14.729 2.368 1.877 0.014 H2 75W 14 75W H3 H3 H 0 1 N N N 16.092 5.881 12.617 4.015 1.519 -0.030 H3 75W 15 75W H4 H4 H 0 1 N N N 14.732 5.981 14.708 2.038 -2.400 -0.031 H4 75W 16 75W H5 H5 H 0 1 N N N 13.899 4.032 15.975 -0.412 -2.200 0.036 H5 75W 17 75W H6 H6 H 0 1 N N N 15.520 -0.377 16.848 -2.036 0.089 -2.197 H6 75W 18 75W H7 H7 H 0 1 N N N 15.544 0.363 15.392 -3.624 0.205 -1.660 H7 75W 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 75W N12 N11 DOUB N N 1 75W N11 C1 SING N N 2 75W C1 C2 DOUB Y N 3 75W C1 C6 SING Y N 4 75W C2 C3 SING Y N 5 75W C6 C5 DOUB Y N 6 75W C3 C4 DOUB Y N 7 75W C5 C4 SING Y N 8 75W C4 S18 SING N N 9 75W N8 S18 SING N N 10 75W O10 S18 DOUB N N 11 75W S18 O9 DOUB N N 12 75W C5 H1 SING N N 13 75W C6 H2 SING N N 14 75W N12 H3 SING N N 15 75W C2 H4 SING N N 16 75W C3 H5 SING N N 17 75W N8 H6 SING N N 18 75W N8 H7 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 75W SMILES ACDLabs 12.01 "c1(S(=O)(=O)N)ccc(/N=N)cc1" 75W InChI InChI 1.03 "InChI=1S/C6H7N3O2S/c7-9-5-1-3-6(4-2-5)12(8,10)11/h1-4,7H,(H2,8,10,11)/b9-7+" 75W InChIKey InChI 1.03 UNIHIQDMSWDAQH-VQHVLOKHSA-N 75W SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)N=N" 75W SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)N=N" 75W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "[H]/N=N/c1ccc(cc1)S(=O)(=O)N" 75W SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1N=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 75W "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-diazenyl]benzene-1-sulfonamide" 75W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 4-diazenylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75W "Other modification" 2016-09-02 EBI 75W "Initial release" 2017-09-06 RCSB #