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 
# 
