data_JKY
# 
_chem_comp.id                                    JKY 
_chem_comp.name                                  "N-[(4-chlorophenyl)methyl]methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 Cl N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        219.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKY 
_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        5QEU 
_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 
JKY C10  C1  C  0 1 Y N N 11.421 -36.060 -9.940  3.249  -0.006 -0.025 C10  JKY 1  
JKY C13  C2  C  0 1 Y N N 13.752 -35.733 -9.592  1.276  1.330  0.219  C13  JKY 2  
JKY C01  C3  C  0 1 N N N 17.679 -39.031 -6.503  -4.016 1.347  0.477  C01  JKY 3  
JKY S02  S1  S  0 1 N N N 16.287 -39.651 -7.243  -3.319 -0.169 -0.236 S02  JKY 4  
JKY O03  O1  O  0 1 N N N 16.597 -40.104 -8.503  -3.425 -1.247 0.684  O03  JKY 5  
JKY O04  O2  O  0 1 N N N 15.760 -40.652 -6.441  -3.727 -0.317 -1.589 O04  JKY 6  
JKY N05  N1  N  0 1 N N N 15.288 -38.429 -7.399  -1.693 0.130  -0.330 N05  JKY 7  
JKY C06  C4  C  0 1 N N N 15.261 -37.486 -8.483  -0.910 0.317  0.895  C06  JKY 8  
JKY C07  C5  C  0 1 Y N N 13.907 -36.986 -8.991  0.558  0.204  0.575  C07  JKY 9  
JKY C08  C6  C  0 1 Y N N 12.770 -37.718 -8.919  1.186  -1.026 0.637  C08  JKY 10 
JKY C09  C7  C  0 1 Y N N 11.566 -37.312 -9.378  2.530  -1.133 0.332  C09  JKY 11 
JKY CL11 CL1 CL 0 0 N N N 9.851  -35.526 -10.534 4.937  -0.139 -0.408 CL11 JKY 12 
JKY C12  C8  C  0 1 Y N N 12.538 -35.276 -10.046 2.622  1.226  -0.081 C12  JKY 13 
JKY H131 H1  H  0 0 N N N 14.620 -35.100 -9.704  0.785  2.290  0.170  H131 JKY 14 
JKY H011 H2  H  0 0 N N N 17.429 -38.669 -5.495  -5.096 1.238  0.576  H011 JKY 15 
JKY H012 H3  H  0 0 N N N 18.439 -39.823 -6.430  -3.577 1.522  1.459  H012 JKY 16 
JKY H013 H4  H  0 0 N N N 18.074 -38.198 -7.104  -3.795 2.191  -0.176 H013 JKY 17 
JKY H051 H5  H  0 0 N N N 15.421 -37.877 -6.576  -1.258 0.180  -1.195 H051 JKY 18 
JKY H062 H6  H  0 0 N N N 15.772 -37.958 -9.335  -1.117 1.303  1.310  H062 JKY 19 
JKY H061 H7  H  0 0 N N N 15.830 -36.603 -8.158  -1.184 -0.448 1.621  H061 JKY 20 
JKY H081 H8  H  0 0 N N N 12.830 -38.695 -8.463  0.624  -1.906 0.915  H081 JKY 21 
JKY H091 H9  H  0 0 N N N 10.713 -37.970 -9.305  3.018  -2.095 0.371  H091 JKY 22 
JKY H121 H10 H  0 0 N N N 12.465 -34.294 -10.489 3.183  2.106  -0.358 H121 JKY 23 
# 
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 
JKY CL11 C10  SING N N 1  
JKY C12  C10  DOUB Y N 2  
JKY C12  C13  SING Y N 3  
JKY C10  C09  SING Y N 4  
JKY C13  C07  DOUB Y N 5  
JKY C09  C08  DOUB Y N 6  
JKY C07  C08  SING Y N 7  
JKY C07  C06  SING N N 8  
JKY O03  S02  DOUB N N 9  
JKY C06  N05  SING N N 10 
JKY N05  S02  SING N N 11 
JKY S02  C01  SING N N 12 
JKY S02  O04  DOUB N N 13 
JKY C13  H131 SING N N 14 
JKY C01  H011 SING N N 15 
JKY C01  H012 SING N N 16 
JKY C01  H013 SING N N 17 
JKY N05  H051 SING N N 18 
JKY C06  H062 SING N N 19 
JKY C06  H061 SING N N 20 
JKY C08  H081 SING N N 21 
JKY C09  H091 SING N N 22 
JKY C12  H121 SING N N 23 
# 
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 
JKY SMILES           ACDLabs              12.01 "c1(ccc(cc1)CNS(C)(=O)=O)Cl"                                             
JKY InChI            InChI                1.03  "InChI=1S/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3" 
JKY InChIKey         InChI                1.03  CRYRIYLKDDYXOB-UHFFFAOYSA-N                                              
JKY SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCc1ccc(Cl)cc1"                                             
JKY SMILES           CACTVS               3.385 "C[S](=O)(=O)NCc1ccc(Cl)cc1"                                             
JKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCc1ccc(cc1)Cl"                                               
JKY SMILES           "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCc1ccc(cc1)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 
JKY "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-chlorophenyl)methyl]methanesulfonamide"    
JKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-chlorophenyl)methyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JKY "Create component" 2018-09-11 RCSB 
JKY "Initial release"  2018-10-10 RCSB 
# 
