data_WW3 # _chem_comp.id WW3 _chem_comp.name "4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-25 _chem_comp.pdbx_modified_date 2014-11-21 _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 282.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WW3 _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 4Q6D _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 WW3 O9 O9 O 0 1 N N N -7.384 0.853 16.677 -5.126 -1.144 -0.714 O9 WW3 1 WW3 S7 S7 S 0 1 N N N -5.956 0.810 16.789 -4.641 0.108 -0.250 S7 WW3 2 WW3 O8 O8 O 0 1 N N N -5.393 0.894 18.122 -4.838 1.327 -0.953 O8 WW3 3 WW3 N10 N10 N 0 1 N N N -5.384 -0.497 16.034 -5.287 0.329 1.259 N10 WW3 4 WW3 C3 C3 C 0 1 Y N N -5.408 2.238 15.948 -2.900 -0.075 -0.050 C3 WW3 5 WW3 C2 C2 C 0 1 Y N N -6.284 3.241 15.543 -2.358 -1.333 0.143 C2 WW3 6 WW3 C4 C4 C 0 1 Y N N -4.016 2.390 15.660 -2.081 1.039 -0.092 C4 WW3 7 WW3 C5 C5 C 0 1 Y N N -3.580 3.538 14.956 -0.717 0.902 0.064 C5 WW3 8 WW3 C6 C6 C 0 1 Y N N -4.506 4.495 14.560 -0.164 -0.363 0.265 C6 WW3 9 WW3 C1 C1 C 0 1 Y N N -5.832 4.349 14.851 -0.995 -1.483 0.301 C1 WW3 10 WW3 N11 N11 N 0 1 N N N -4.119 5.621 13.812 1.192 -0.506 0.420 N11 WW3 11 WW3 N12 N12 N 0 1 N N N -2.892 5.896 13.848 1.958 0.532 0.386 N12 WW3 12 WW3 N13 N13 N 0 1 N N N -2.392 7.011 13.295 3.342 0.386 0.545 N13 WW3 13 WW3 C16 C16 C 0 1 N N N -1.326 7.455 14.165 4.147 1.537 0.503 C16 WW3 14 WW3 C15 C15 C 0 1 N N N -0.313 8.528 13.842 5.190 1.419 -0.640 C15 WW3 15 WW3 C17 C17 C 0 1 N N N -1.093 9.785 14.150 6.226 0.394 -0.246 C17 WW3 16 WW3 C18 C18 C 0 1 N N N -2.135 10.025 13.060 5.915 -1.026 -0.749 C18 WW3 17 WW3 C19 C19 C 0 1 N N N -2.382 9.003 11.931 4.446 -1.413 -0.581 C19 WW3 18 WW3 C14 C14 C 0 1 N N N -3.136 7.753 12.334 3.887 -0.967 0.756 C14 WW3 19 WW3 H1 H1 H 0 1 N N N -5.694 -1.320 16.510 -5.944 -0.297 1.602 H1 WW3 20 WW3 H2 H2 H 0 1 N N N -5.719 -0.511 15.092 -5.009 1.085 1.800 H2 WW3 21 WW3 H3 H3 H 0 1 N N N -7.335 3.152 15.773 -3.002 -2.199 0.171 H3 WW3 22 WW3 H4 H4 H 0 1 N N N -3.307 1.639 15.975 -2.510 2.018 -0.247 H4 WW3 23 WW3 H5 H5 H 0 1 N N N -2.533 3.669 14.728 -0.078 1.773 0.031 H5 WW3 24 WW3 H6 H6 H 0 1 N N N -6.535 5.107 14.537 -0.573 -2.465 0.456 H6 WW3 25 WW3 H7 H7 H 0 1 N N N -1.825 7.795 15.084 3.518 2.411 0.330 H7 WW3 26 WW3 H8 H8 H 0 1 N N N -0.734 6.553 14.381 4.667 1.649 1.454 H8 WW3 27 WW3 H9 H9 H 0 1 N N N -0.013 8.491 12.784 4.693 1.104 -1.557 H9 WW3 28 WW3 H10 H10 H 0 1 N N N 0.579 8.443 14.480 5.672 2.385 -0.795 H10 WW3 29 WW3 H11 H11 H 0 1 N N N -0.404 10.642 14.192 7.191 0.702 -0.648 H11 WW3 30 WW3 H12 H12 H 0 1 N N N -1.598 9.673 15.121 6.294 0.368 0.841 H12 WW3 31 WW3 H13 H13 H 0 1 N N N -1.855 10.968 12.567 6.175 -1.089 -1.806 H13 WW3 32 WW3 H14 H14 H 0 1 N N N -3.098 10.153 13.576 6.529 -1.737 -0.195 H14 WW3 33 WW3 H15 H15 H 0 1 N N N -1.404 8.695 11.533 3.864 -0.953 -1.379 H15 WW3 34 WW3 H16 H16 H 0 1 N N N -2.958 9.505 11.140 4.355 -2.497 -0.658 H16 WW3 35 WW3 H17 H17 H 0 1 N N N -4.105 8.039 12.769 4.681 -0.942 1.502 H17 WW3 36 WW3 H18 H18 H 0 1 N N N -3.303 7.128 11.444 3.095 -1.645 1.074 H18 WW3 37 # 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 WW3 C19 C14 SING N N 1 WW3 C19 C18 SING N N 2 WW3 C14 N13 SING N N 3 WW3 C18 C17 SING N N 4 WW3 N13 N12 SING N N 5 WW3 N13 C16 SING N N 6 WW3 N11 N12 DOUB N N 7 WW3 N11 C6 SING N N 8 WW3 C15 C17 SING N N 9 WW3 C15 C16 SING N N 10 WW3 C6 C1 DOUB Y N 11 WW3 C6 C5 SING Y N 12 WW3 C1 C2 SING Y N 13 WW3 C5 C4 DOUB Y N 14 WW3 C2 C3 DOUB Y N 15 WW3 C4 C3 SING Y N 16 WW3 C3 S7 SING N N 17 WW3 N10 S7 SING N N 18 WW3 O9 S7 DOUB N N 19 WW3 S7 O8 DOUB N N 20 WW3 N10 H1 SING N N 21 WW3 N10 H2 SING N N 22 WW3 C2 H3 SING N N 23 WW3 C4 H4 SING N N 24 WW3 C5 H5 SING N N 25 WW3 C1 H6 SING N N 26 WW3 C16 H7 SING N N 27 WW3 C16 H8 SING N N 28 WW3 C15 H9 SING N N 29 WW3 C15 H10 SING N N 30 WW3 C17 H11 SING N N 31 WW3 C17 H12 SING N N 32 WW3 C18 H13 SING N N 33 WW3 C18 H14 SING N N 34 WW3 C19 H15 SING N N 35 WW3 C19 H16 SING N N 36 WW3 C14 H17 SING N N 37 WW3 C14 H18 SING N N 38 # 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 WW3 SMILES ACDLabs 12.01 "O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2" WW3 InChI InChI 1.03 "InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+" WW3 InChIKey InChI 1.03 CIAKXEZVKQYCME-CCEZHUSRSA-N WW3 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2" WW3 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2" WW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1/N=N/N2CCCCCC2)S(=O)(=O)N" WW3 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N=NN2CCCCCC2)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 WW3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide" WW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WW3 "Create component" 2014-04-25 RCSB WW3 "Initial release" 2014-11-26 RCSB #