data_LKI
# 
_chem_comp.id                                    LKI 
_chem_comp.name                                  "3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 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                     2023-08-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        282.746 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LKI 
_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        7GCG 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
LKI N1  N1  N  0 1 N N N N N N 9.213  -1.964 24.611 1.757  1.264  0.008  N1  LKI 1  
LKI C4  C1  C  0 1 Y N N N N N 10.317 -4.163 24.415 1.704  -0.854 -1.159 C4  LKI 2  
LKI C5  C2  C  0 1 Y N N N N N 9.562  -3.239 25.143 2.027  -0.106 -0.034 C5  LKI 3  
LKI C6  C3  C  0 1 Y N N N N N 11.000 -0.740 22.962 -0.990 1.099  0.053  C6  LKI 4  
LKI C7  C4  C  0 1 Y N N N N N 11.337 0.362  23.732 -1.574 1.687  1.159  C7  LKI 5  
LKI C8  C5  C  0 1 Y N N N N N 12.589 0.935  23.577 -2.662 1.088  1.768  C8  LKI 6  
LKI C10 C6  C  0 1 Y N N N N N 13.146 -0.707 21.942 -2.581 -0.688 0.163  C10 LKI 7  
LKI S   S1  S  0 1 N N N N N N 9.380  -1.422 23.081 0.396  1.862  -0.722 S   LKI 8  
LKI C9  C7  C  0 1 Y N N N N N 13.500 0.410  22.672 -3.165 -0.099 1.271  C9  LKI 9  
LKI N   N2  N  0 1 Y N N N N N 10.648 -5.377 24.870 1.957  -2.147 -1.202 N   LKI 10 
LKI C1  C8  C  0 1 Y N N N N N 9.136  -3.598 26.433 2.625  -0.742 1.051  C1  LKI 11 
LKI C11 C9  C  0 1 Y N N N N N 11.901 -1.293 22.065 -1.490 -0.091 -0.442 C11 LKI 12 
LKI O1  O1  O  0 1 N N N N N N 8.442  -0.348 22.958 0.334  3.241  -0.387 O1  LKI 13 
LKI C   C10 C  0 1 N N N N N N 8.349  -2.651 27.302 2.992  0.030  2.292  C   LKI 14 
LKI C2  C11 C  0 1 Y N N N N N 9.486  -4.862 26.898 2.873  -2.102 0.962  C2  LKI 15 
LKI O   O2  O  0 1 N N N N N N 9.293  -2.537 22.189 0.418  1.388  -2.062 O   LKI 16 
LKI C3  C12 C  0 1 Y N N N N N 10.228 -5.704 26.095 2.523  -2.778 -0.191 C3  LKI 17 
LKI CL  CL1 CL 0 0 N N N N N N 14.314 -1.423 20.869 -3.209 -2.183 -0.457 CL  LKI 18 
LKI H1  H1  H  0 1 N N N N N N 9.728  -1.311 25.166 2.364  1.864  0.468  H1  LKI 19 
LKI H2  H2  H  0 1 N N N N N N 10.653 -3.881 23.428 1.235  -0.373 -2.005 H2  LKI 20 
LKI H3  H3  H  0 1 N N N N N N 10.633 0.769  24.443 -1.181 2.614  1.548  H3  LKI 21 
LKI H4  H4  H  0 1 N N N N N N 12.858 1.799  24.167 -3.117 1.548  2.632  H4  LKI 22 
LKI H5  H5  H  0 1 N N N N N N 14.470 0.867  22.541 -4.017 -0.565 1.745  H5  LKI 23 
LKI H6  H6  H  0 1 N N N N N N 11.636 -2.160 21.477 -1.034 -0.551 -1.307 H6  LKI 24 
LKI H7  H7  H  0 1 N N N N N N 7.273  -2.799 27.126 2.153  0.021  2.988  H7  LKI 25 
LKI H8  H8  H  0 1 N N N N N N 8.578  -2.848 28.360 3.860  -0.431 2.764  H8  LKI 26 
LKI H9  H9  H  0 1 N N N N N N 8.622  -1.614 27.055 3.229  1.059  2.023  H9  LKI 27 
LKI H10 H10 H  0 1 N N N N N N 9.178  -5.182 27.882 3.335  -2.628 1.785  H10 LKI 28 
LKI H11 H11 H  0 1 N N N N N N 10.483 -6.681 26.478 2.714  -3.839 -0.266 H11 LKI 29 
# 
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 
LKI CL  C10 SING N N 1  
LKI C10 C11 DOUB Y N 2  
LKI C10 C9  SING Y N 3  
LKI C11 C6  SING Y N 4  
LKI O   S   DOUB N N 5  
LKI C9  C8  DOUB Y N 6  
LKI O1  S   DOUB N N 7  
LKI C6  S   SING N N 8  
LKI C6  C7  DOUB Y N 9  
LKI S   N1  SING N N 10 
LKI C8  C7  SING Y N 11 
LKI C4  N   DOUB Y N 12 
LKI C4  C5  SING Y N 13 
LKI N1  C5  SING N N 14 
LKI N   C3  SING Y N 15 
LKI C5  C1  DOUB Y N 16 
LKI C3  C2  DOUB Y N 17 
LKI C1  C2  SING Y N 18 
LKI C1  C   SING N N 19 
LKI N1  H1  SING N N 20 
LKI C4  H2  SING N N 21 
LKI C7  H3  SING N N 22 
LKI C8  H4  SING N N 23 
LKI C9  H5  SING N N 24 
LKI C11 H6  SING N N 25 
LKI C   H7  SING N N 26 
LKI C   H8  SING N N 27 
LKI C   H9  SING N N 28 
LKI C2  H10 SING N N 29 
LKI C3  H11 SING N N 30 
# 
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 
LKI SMILES           ACDLabs              12.01 "O=S(=O)(Nc1cnccc1C)c1cccc(Cl)c1"                                                        
LKI InChI            InChI                1.06  "InChI=1S/C12H11ClN2O2S/c1-9-5-6-14-8-12(9)15-18(16,17)11-4-2-3-10(13)7-11/h2-8,15H,1H3" 
LKI InChIKey         InChI                1.06  XFTYNEPZRSHDOA-UHFFFAOYSA-N                                                              
LKI SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2"                                                      
LKI SMILES           CACTVS               3.385 "Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2"                                                      
LKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NS(=O)(=O)c2cccc(c2)Cl"                                                        
LKI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NS(=O)(=O)c2cccc(c2)Cl"                                                        
# 
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 
LKI "SYSTEMATIC NAME" ACDLabs              12.01 "3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide"    
LKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-chloranyl-~{N}-(4-methylpyridin-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 
LKI "Create component" 2023-08-15 RCSB 
LKI "Initial release"  2023-11-08 RCSB 
# 
