data_HKQ
# 
_chem_comp.id                                    HKQ 
_chem_comp.name                                  "~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 Cl N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-12-13 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        344.815 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKQ 
_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        6Q6Y 
_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 
HKQ N1  N1  N  0 1 N N N -10.372 -30.909 21.386 1.454  0.975  1.247  N1  HKQ 1  
HKQ C4  C1  C  0 1 Y N N -10.244 -30.361 22.691 0.293  1.269  0.527  C4  HKQ 2  
HKQ C5  C2  C  0 1 Y N N -9.073  -33.280 21.792 2.272  -1.293 -0.081 C5  HKQ 3  
HKQ C6  C3  C  0 1 Y N N -10.140 -34.066 22.211 1.276  -1.900 -0.823 C6  HKQ 4  
HKQ C7  C4  C  0 1 Y N N -9.890  -35.169 23.015 1.568  -2.437 -2.063 C7  HKQ 5  
HKQ C8  C5  C  0 1 Y N N -8.598  -35.469 23.416 2.856  -2.368 -2.560 C8  HKQ 6  
HKQ C10 C6  C  0 1 Y N N -7.774  -33.564 22.200 3.560  -1.225 -0.577 C10 HKQ 7  
HKQ C13 C7  C  0 1 Y N N -5.397  -30.536 25.773 -4.337 -1.975 0.822  C13 HKQ 8  
HKQ C15 C8  C  0 1 Y N N -6.030  -28.463 26.770 -5.446 -0.494 -0.704 C15 HKQ 9  
HKQ O1  O1  O  0 1 N N N -8.121  -31.282 20.430 3.120  -0.565 2.219  O1  HKQ 10 
HKQ S   S1  S  0 1 N N N -9.363  -31.962 20.654 1.897  -0.601 1.496  S   HKQ 11 
HKQ O   O2  O  0 1 N N N -10.089 -32.491 19.542 0.737  -1.275 1.965  O   HKQ 12 
HKQ C9  C9  C  0 1 Y N N -7.547  -34.662 23.017 3.852  -1.762 -1.817 C9  HKQ 13 
HKQ C   C10 C  0 1 Y N N -11.337 -29.882 23.423 0.243  2.382  -0.307 C   HKQ 14 
HKQ CL  CL1 CL 0 0 N N N -12.934 -30.099 22.785 1.636  3.408  -0.450 CL  HKQ 15 
HKQ C3  C11 C  0 1 Y N N -8.995  -30.231 23.299 -0.826 0.451  0.631  C3  HKQ 16 
HKQ C2  C12 C  0 1 Y N N -8.874  -29.637 24.557 -1.962 0.787  -0.109 C2  HKQ 17 
HKQ C1  C13 C  0 1 Y N N -10.046 -29.169 25.148 -1.932 1.922  -0.916 C1  HKQ 18 
HKQ N   N2  N  0 1 Y N N -11.259 -29.297 24.602 -0.848 2.668  -0.990 N   HKQ 19 
HKQ C11 C14 C  0 1 Y N N -7.555  -29.570 25.255 -3.184 -0.052 -0.035 C11 HKQ 20 
HKQ C16 C15 C  0 1 Y N N -7.238  -28.500 26.095 -4.313 0.291  -0.776 C16 HKQ 21 
HKQ C14 C16 C  0 1 Y N N -5.109  -29.476 26.608 -5.459 -1.624 0.093  C14 HKQ 22 
HKQ C12 C17 C  0 1 Y N N -6.612  -30.590 25.105 -3.200 -1.195 0.762  C12 HKQ 23 
HKQ H1  H1  H  0 1 N N N -10.402 -30.117 20.777 2.003  1.694  1.597  H1  HKQ 24 
HKQ H2  H2  H  0 1 N N N -11.149 -33.822 21.915 0.269  -1.954 -0.435 H2  HKQ 25 
HKQ H3  H3  H  0 1 N N N -10.709 -35.799 23.331 0.790  -2.912 -2.643 H3  HKQ 26 
HKQ H4  H4  H  0 1 N N N -8.412  -36.331 24.039 3.085  -2.789 -3.528 H4  HKQ 27 
HKQ H5  H5  H  0 1 N N N -6.953  -32.938 21.885 4.338  -0.751 0.003  H5  HKQ 28 
HKQ H6  H6  H  0 1 N N N -4.674  -31.327 25.639 -4.352 -2.859 1.443  H6  HKQ 29 
HKQ H7  H7  H  0 1 N N N -5.808  -27.636 27.428 -6.325 -0.225 -1.271 H7  HKQ 30 
HKQ H8  H8  H  0 1 N N N -6.543  -34.889 23.344 4.858  -1.708 -2.205 H8  HKQ 31 
HKQ H9  H9  H  0 1 N N N -8.113  -30.593 22.792 -0.817 -0.423 1.266  H9  HKQ 32 
HKQ H10 H10 H  0 1 N N N -9.969  -28.673 26.104 -2.805 2.191  -1.492 H10 HKQ 33 
HKQ H11 H11 H  0 1 N N N -7.944  -27.692 26.219 -4.302 1.168  -1.405 H11 HKQ 34 
HKQ H12 H12 H  0 1 N N N -4.166  -29.440 27.133 -6.348 -2.236 0.146  H12 HKQ 35 
HKQ H13 H13 H  0 1 N N N -6.831  -31.430 24.462 -2.325 -1.469 1.332  H13 HKQ 36 
# 
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 
HKQ O   S   DOUB N N 1  
HKQ O1  S   DOUB N N 2  
HKQ S   N1  SING N N 3  
HKQ S   C5  SING N N 4  
HKQ N1  C4  SING N N 5  
HKQ C5  C10 DOUB Y N 6  
HKQ C5  C6  SING Y N 7  
HKQ C10 C9  SING Y N 8  
HKQ C6  C7  DOUB Y N 9  
HKQ C4  C3  DOUB Y N 10 
HKQ C4  C   SING Y N 11 
HKQ CL  C   SING N N 12 
HKQ C7  C8  SING Y N 13 
HKQ C9  C8  DOUB Y N 14 
HKQ C3  C2  SING Y N 15 
HKQ C   N   DOUB Y N 16 
HKQ C2  C1  DOUB Y N 17 
HKQ C2  C11 SING N N 18 
HKQ N   C1  SING Y N 19 
HKQ C12 C11 DOUB Y N 20 
HKQ C12 C13 SING Y N 21 
HKQ C11 C16 SING Y N 22 
HKQ C13 C14 DOUB Y N 23 
HKQ C16 C15 DOUB Y N 24 
HKQ C14 C15 SING Y N 25 
HKQ N1  H1  SING N N 26 
HKQ C6  H2  SING N N 27 
HKQ C7  H3  SING N N 28 
HKQ C8  H4  SING N N 29 
HKQ C10 H5  SING N N 30 
HKQ C13 H6  SING N N 31 
HKQ C15 H7  SING N N 32 
HKQ C9  H8  SING N N 33 
HKQ C3  H9  SING N N 34 
HKQ C1  H10 SING N N 35 
HKQ C16 H11 SING N N 36 
HKQ C14 H12 SING N N 37 
HKQ C12 H13 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 
HKQ InChI            InChI                1.03  "InChI=1S/C17H13ClN2O2S/c18-17-16(20-23(21,22)15-9-5-2-6-10-15)11-14(12-19-17)13-7-3-1-4-8-13/h1-12,20H" 
HKQ InChIKey         InChI                1.03  BKSZOJANUXVKCU-UHFFFAOYSA-N                                                                              
HKQ SMILES_CANONICAL CACTVS               3.385 "Clc1ncc(cc1N[S](=O)(=O)c2ccccc2)c3ccccc3"                                                               
HKQ SMILES           CACTVS               3.385 "Clc1ncc(cc1N[S](=O)(=O)c2ccccc2)c3ccccc3"                                                               
HKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc(c(nc2)Cl)NS(=O)(=O)c3ccccc3"                                                             
HKQ SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc(c(nc2)Cl)NS(=O)(=O)c3ccccc3"                                                             
# 
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 
HKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)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 
HKQ "Create component" 2018-12-13 EBI  
HKQ "Initial release"  2018-12-26 RCSB 
# 
