data_4WA
# 
_chem_comp.id                                    4WA 
_chem_comp.name                                  "4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 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                     2015-06-11 
_chem_comp.pdbx_modified_date                    2015-07-31 
_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                        276.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4WA 
_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        5BYI 
_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 
4WA O10 O1  O 0 1 N N N 13.673 1.787  16.641 -4.947 -1.413 -0.636 O10 4WA 1  
4WA S18 S1  S 0 1 N N N 15.105 1.727  16.785 -4.701 -0.130 -0.076 S18 4WA 2  
4WA O9  O2  O 0 1 N N N 15.660 1.827  18.119 -5.244 1.069  -0.613 O9  4WA 3  
4WA N8  N1  N 0 1 N N N 15.692 0.419  16.065 -5.201 -0.205 1.501  N8  4WA 4  
4WA C4  C1  C 0 1 Y N N 15.745 3.117  15.907 -2.952 0.079  -0.060 C4  4WA 5  
4WA C5  C2  C 0 1 Y N N 17.113 3.229  15.634 -2.126 -1.031 -0.065 C5  4WA 6  
4WA C6  C3  C 0 1 Y N N 17.614 4.368  14.980 -0.755 -0.875 -0.053 C6  4WA 7  
4WA C1  C4  C 0 1 Y N N 16.744 5.411  14.618 -0.202 0.408  -0.036 C1  4WA 8  
4WA C2  C5  C 0 1 Y N N 15.381 5.292  14.852 -1.043 1.525  -0.031 C2  4WA 9  
4WA C3  C6  C 0 1 Y N N 14.889 4.158  15.502 -2.411 1.353  -0.049 C3  4WA 10 
4WA N11 N2  N 0 1 N N N 17.176 6.544  14.022 1.155  0.571  -0.018 N11 4WA 11 
4WA N12 N3  N 0 1 N N N 18.437 6.572  13.539 1.929  -0.462 -0.022 N12 4WA 12 
4WA C13 C7  C 0 1 Y N N 19.212 7.680  13.576 3.283  -0.300 -0.005 C13 4WA 13 
4WA C18 C8  C 0 1 Y N N 19.038 8.739  14.485 4.124  -1.418 -0.009 C18 4WA 14 
4WA C17 C9  C 0 1 Y N N 19.898 9.854  14.466 5.490  -1.251 0.009  C17 4WA 15 
4WA C16 C10 C 0 1 Y N N 20.951 9.904  13.538 6.035  0.030  0.031  C16 4WA 16 
4WA N19 N4  N 0 1 N N N 21.822 11.020 13.504 7.418  0.195  0.049  N19 4WA 17 
4WA C15 C11 C 0 1 Y N N 21.127 8.842  12.634 5.203  1.145  0.035  C15 4WA 18 
4WA C14 C12 C 0 1 Y N N 20.266 7.735  12.662 3.836  0.986  0.012  C14 4WA 19 
4WA H1  H1  H 0 1 N N N 15.354 -0.399 16.531 -4.552 -0.134 2.219  H1  4WA 20 
4WA H2  H2  H 0 1 N N N 15.397 0.404  15.110 -6.141 -0.320 1.707  H2  4WA 21 
4WA H3  H3  H 0 1 N N N 17.787 2.437  15.927 -2.555 -2.022 -0.079 H3  4WA 22 
4WA H4  H4  H 0 1 N N N 18.668 4.442  14.756 -0.112 -1.742 -0.056 H4  4WA 23 
4WA H5  H5  H 0 1 N N N 14.705 6.072  14.533 -0.622 2.519  -0.018 H5  4WA 24 
4WA H6  H6  H 0 1 N N N 13.830 4.078  15.698 -3.062 2.215  -0.045 H6  4WA 25 
4WA H9  H9  H 0 1 N N N 18.235 8.697  15.206 3.701  -2.412 -0.026 H9  4WA 26 
4WA H10 H10 H 0 1 N N N 19.749 10.667 15.162 6.139  -2.114 0.005  H10 4WA 27 
4WA H11 H11 H 0 1 N N N 21.553 11.675 14.211 7.999  -0.581 0.046  H11 4WA 28 
4WA H12 H12 H 0 1 N N N 22.760 10.716 13.671 7.799  1.087  0.065  H12 4WA 29 
4WA H13 H13 H 0 1 N N N 21.930 8.879  11.913 5.630  2.137  0.049  H13 4WA 30 
4WA H14 H14 H 0 1 N N N 20.420 6.919  11.971 3.190  1.852  0.015  H14 4WA 31 
# 
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 
4WA C15 C14 DOUB Y N 1  
4WA C15 C16 SING Y N 2  
4WA C14 C13 SING Y N 3  
4WA N19 C16 SING N N 4  
4WA C16 C17 DOUB Y N 5  
4WA N12 C13 SING N N 6  
4WA N12 N11 DOUB N N 7  
4WA C13 C18 DOUB Y N 8  
4WA N11 C1  SING N N 9  
4WA C17 C18 SING Y N 10 
4WA C1  C2  DOUB Y N 11 
4WA C1  C6  SING Y N 12 
4WA C2  C3  SING Y N 13 
4WA C6  C5  DOUB Y N 14 
4WA C3  C4  DOUB Y N 15 
4WA C5  C4  SING Y N 16 
4WA C4  S18 SING N N 17 
4WA N8  S18 SING N N 18 
4WA O10 S18 DOUB N N 19 
4WA S18 O9  DOUB N N 20 
4WA N8  H1  SING N N 21 
4WA N8  H2  SING N N 22 
4WA C5  H3  SING N N 23 
4WA C6  H4  SING N N 24 
4WA C2  H5  SING N N 25 
4WA C3  H6  SING N N 26 
4WA C18 H9  SING N N 27 
4WA C17 H10 SING N N 28 
4WA N19 H11 SING N N 29 
4WA N19 H12 SING N N 30 
4WA C15 H13 SING N N 31 
4WA C14 H14 SING N N 32 
# 
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 
4WA SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(cc1)\N=N\c2ccc(N)cc2"                                                                        
4WA InChI            InChI                1.03  "InChI=1S/C12H12N4O2S/c13-9-1-3-10(4-2-9)15-16-11-5-7-12(8-6-11)19(14,17)18/h1-8H,13H2,(H2,14,17,18)/b16-15+" 
4WA InChIKey         InChI                1.03  JSHXITVMUADQEA-FOCLMDBBSA-N                                                                                   
4WA SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1)N=Nc2ccc(cc2)[S](N)(=O)=O"                                                                        
4WA SMILES           CACTVS               3.385 "Nc1ccc(cc1)N=Nc2ccc(cc2)[S](N)(=O)=O"                                                                        
4WA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1N)N=Nc2ccc(cc2)S(=O)(=O)N"                                                                          
4WA SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1N)N=Nc2ccc(cc2)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 
4WA "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide" 
4WA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(4-aminophenyl)diazenyl]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 
4WA "Create component" 2015-06-11 EBI  
4WA "Initial release"  2015-08-05 RCSB 
# 
