data_9HK
# 
_chem_comp.id                                    9HK 
_chem_comp.name                                  "4-[(4-nitrophenyl)methyl]benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-20 
_chem_comp.pdbx_modified_date                    2018-01-12 
_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                        292.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9HK 
_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        5NXO 
_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 
9HK CAA C1  C 0  1 Y N N -3.075 8.873  14.801 -2.485 -1.018 1.194  CAA 9HK 1  
9HK CAB C2  C 0  1 Y N N -2.038 9.758  15.047 -3.573 -0.166 1.196  CAB 9HK 2  
9HK CAC C3  C 0  1 Y N N -1.036 9.947  14.100 -4.114 0.267  0.000  CAC 9HK 3  
9HK NAR N1  N 1  1 N N N -0.039 10.806 14.353 -5.280 1.179  0.002  NAR 9HK 4  
9HK OAT O1  O 0  1 N N N -0.146 11.591 15.398 -5.763 1.548  1.058  OAT 9HK 5  
9HK OAS O2  O -1 1 N N N 0.966  10.886 13.473 -5.757 1.561  -1.052 OAS 9HK 6  
9HK CAD C4  C 0  1 Y N N -1.069 9.196  12.927 -3.566 -0.151 -1.198 CAD 9HK 7  
9HK CAE C5  C 0  1 Y N N -2.129 8.323  12.682 -2.478 -1.003 -1.200 CAE 9HK 8  
9HK CAF C6  C 0  1 Y N N -3.137 8.145  13.627 -1.933 -1.432 -0.003 CAF 9HK 9  
9HK CAG C7  C 0  1 N N N -4.273 7.312  13.354 -0.747 -2.361 -0.005 CAG 9HK 10 
9HK CAH C8  C 0  1 Y N N -4.652 6.251  14.252 0.525  -1.552 -0.004 CAH 9HK 11 
9HK CAI C9  C 0  1 Y N N -5.980 6.126  14.656 1.108  -1.183 1.195  CAI 9HK 12 
9HK CAJ C10 C 0  1 Y N N -6.392 5.065  15.453 2.274  -0.441 1.196  CAJ 9HK 13 
9HK CAK C11 C 0  1 Y N N -5.472 4.078  15.835 2.857  -0.067 0.000  CAK 9HK 14 
9HK SAN S1  S 0  1 N N N -6.067 2.672  16.782 4.343  0.879  0.002  SAN 9HK 15 
9HK OAO O3  O 0  1 N N N -5.480 2.825  18.143 4.390  1.556  -1.246 OAO 9HK 16 
9HK OAP O4  O 0  1 N N N -7.525 2.711  16.698 4.389  1.552  1.253  OAP 9HK 17 
9HK NAQ N2  N 0  1 N N N -5.499 1.384  16.069 5.607  -0.191 0.001  NAQ 9HK 18 
9HK CAL C12 C 0  1 Y N N -4.121 4.182  15.471 2.275  -0.437 -1.198 CAL 9HK 19 
9HK CAM C13 C 0  1 Y N N -3.744 5.272  14.676 1.111  -1.183 -1.200 CAM 9HK 20 
9HK H1  H1  H 0  1 N N N -3.851 8.749  15.542 -2.063 -1.356 2.129  H1  9HK 21 
9HK H2  H2  H 0  1 N N N -2.007 10.304 15.978 -4.002 0.162  2.132  H2  9HK 22 
9HK H3  H3  H 0  1 N N N -0.271 9.290  12.205 -3.988 0.187  -2.132 H3  9HK 23 
9HK H4  H4  H 0  1 N N N -2.169 7.779  11.750 -2.049 -1.330 -2.136 H4  9HK 24 
9HK H5  H5  H 0  1 N N N -5.141 7.983  13.280 -0.777 -2.991 0.883  H5  9HK 25 
9HK H6  H6  H 0  1 N N N -4.088 6.842  12.377 -0.777 -2.987 -0.897 H6  9HK 26 
9HK H7  H7  H 0  1 N N N -6.701 6.867  14.344 0.652  -1.475 2.129  H7  9HK 27 
9HK H8  H8  H 0  1 N N N -7.420 5.001  15.778 2.729  -0.153 2.132  H8  9HK 28 
9HK H9  H9  H 0  1 N N N -5.804 0.568  16.561 5.433  -1.146 -0.001 H9  9HK 29 
9HK H10 H10 H 0  1 N N N -5.834 1.350  15.127 6.520  0.136  0.002  H10 9HK 30 
9HK H11 H11 H 0  1 N N N -3.397 3.448  15.792 2.731  -0.146 -2.132 H11 9HK 31 
9HK H12 H12 H 0  1 N N N -2.710 5.361  14.377 0.658  -1.474 -2.136 H12 9HK 32 
# 
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 
9HK CAE CAD DOUB Y N 1  
9HK CAE CAF SING Y N 2  
9HK CAD CAC SING Y N 3  
9HK CAG CAF SING N N 4  
9HK CAG CAH SING N N 5  
9HK OAS NAR SING N N 6  
9HK CAF CAA DOUB Y N 7  
9HK CAC NAR SING N N 8  
9HK CAC CAB DOUB Y N 9  
9HK CAH CAI DOUB Y N 10 
9HK CAH CAM SING Y N 11 
9HK NAR OAT DOUB N N 12 
9HK CAI CAJ SING Y N 13 
9HK CAM CAL DOUB Y N 14 
9HK CAA CAB SING Y N 15 
9HK CAJ CAK DOUB Y N 16 
9HK CAL CAK SING Y N 17 
9HK CAK SAN SING N N 18 
9HK NAQ SAN SING N N 19 
9HK OAP SAN DOUB N N 20 
9HK SAN OAO DOUB N N 21 
9HK CAA H1  SING N N 22 
9HK CAB H2  SING N N 23 
9HK CAD H3  SING N N 24 
9HK CAE H4  SING N N 25 
9HK CAG H5  SING N N 26 
9HK CAG H6  SING N N 27 
9HK CAI H7  SING N N 28 
9HK CAJ H8  SING N N 29 
9HK NAQ H9  SING N N 30 
9HK NAQ H10 SING N N 31 
9HK CAL H11 SING N N 32 
9HK CAM H12 SING N N 33 
# 
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 
9HK InChI            InChI                1.03  "InChI=1S/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)" 
9HK InChIKey         InChI                1.03  BTYDYHYETOUTRB-UHFFFAOYSA-N                                                                              
9HK SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1"                                                          
9HK SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1"                                                          
9HK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]"                                                            
9HK SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]"                                                            
# 
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 
9HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(4-nitrophenyl)methyl]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 
9HK "Create component" 2017-05-20 EBI  
9HK "Initial release"  2018-01-17 RCSB 
# 
