data_Q9I
# 
_chem_comp.id                                    Q9I 
_chem_comp.name                                  "4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 Cl N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-17 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        235.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q9I 
_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        8BCG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
Q9I C10  C1  C  0 1 Y N N -7.447  -13.003 -18.124 2.312  1.081  0.416  C10  Q9I 1  
Q9I C13  C2  C  0 1 Y N N -9.007  -13.527 -15.887 0.796  -0.938 -0.712 C13  Q9I 2  
Q9I C01  C3  C  0 1 N N N -9.281  -12.744 -12.240 -2.665 0.973  1.768  C01  Q9I 3  
Q9I C04  C4  C  0 1 N N N -10.960 -10.585 -12.447 -3.918 -1.724 0.382  C04  Q9I 4  
Q9I C08  C5  C  0 1 Y N N -8.006  -12.623 -15.813 0.203  0.262  -0.366 C08  Q9I 5  
Q9I C09  C6  C  0 1 Y N N -7.211  -12.349 -16.947 0.962  1.273  0.193  C09  Q9I 6  
Q9I C11  C7  C  0 1 Y N N -8.471  -13.931 -18.203 2.905  -0.122 0.076  C11  Q9I 7  
Q9I C12  C8  C  0 1 Y N N -9.254  -14.198 -17.092 2.146  -1.132 -0.489 C12  Q9I 8  
Q9I N02  N1  N  0 1 N N N -9.122  -11.758 -13.262 -2.308 0.002  0.731  N02  Q9I 9  
Q9I O03  O1  O  0 1 N N N -10.234 -10.866 -13.587 -2.635 -1.366 0.899  O03  Q9I 10 
Q9I O06  O2  O  0 1 N N N -6.517  -12.311 -13.538 -1.722 1.907  -0.724 O06  Q9I 11 
Q9I O07  O3  O  0 1 N N N -7.224  -10.352 -14.521 -1.895 -0.401 -1.669 O07  Q9I 12 
Q9I S05  S1  S  0 1 N N N -7.689  -11.749 -14.256 -1.521 0.503  -0.638 S05  Q9I 13 
Q9I CL14 CL1 CL 0 0 N N N -8.789  -14.789 -19.747 4.601  -0.364 0.356  CL14 Q9I 14 
Q9I H1   H1  H  0 1 N N N -6.836  -12.796 -18.990 2.906  1.870  0.853  H1   Q9I 15 
Q9I H2   H2  H  0 1 N N N -9.616  -13.732 -15.019 0.202  -1.728 -1.148 H2   Q9I 16 
Q9I H3   H3  H  0 1 N N N -10.240 -12.588 -11.725 -1.849 1.054  2.486  H3   Q9I 17 
Q9I H4   H4  H  0 1 N N N -9.267  -13.747 -12.693 -2.843 1.946  1.308  H4   Q9I 18 
Q9I H5   H5  H  0 1 N N N -8.458  -12.657 -11.516 -3.569 0.642  2.280  H5   Q9I 19 
Q9I H6   H6  H  0 1 N N N -11.794 -9.914  -12.699 -4.689 -1.144 0.889  H6   Q9I 20 
Q9I H7   H7  H  0 1 N N N -11.357 -11.520 -12.025 -3.951 -1.514 -0.688 H7   Q9I 21 
Q9I H8   H8  H  0 1 N N N -10.308 -10.097 -11.708 -4.094 -2.786 0.549  H8   Q9I 22 
Q9I H9   H9  H  0 1 N N N -6.415  -11.622 -16.885 0.500  2.213  0.455  H9   Q9I 23 
Q9I H10  H10 H  0 1 N N N -10.053 -14.922 -17.154 2.608  -2.071 -0.754 H10  Q9I 24 
# 
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 
Q9I CL14 C11 SING N N 1  
Q9I C11  C10 DOUB Y N 2  
Q9I C11  C12 SING Y N 3  
Q9I C10  C09 SING Y N 4  
Q9I C12  C13 DOUB Y N 5  
Q9I C09  C08 DOUB Y N 6  
Q9I C13  C08 SING Y N 7  
Q9I C08  S05 SING N N 8  
Q9I O07  S05 DOUB N N 9  
Q9I S05  O06 DOUB N N 10 
Q9I S05  N02 SING N N 11 
Q9I O03  N02 SING N N 12 
Q9I O03  C04 SING N N 13 
Q9I N02  C01 SING N N 14 
Q9I C10  H1  SING N N 15 
Q9I C13  H2  SING N N 16 
Q9I C01  H3  SING N N 17 
Q9I C01  H4  SING N N 18 
Q9I C01  H5  SING N N 19 
Q9I C04  H6  SING N N 20 
Q9I C04  H7  SING N N 21 
Q9I C04  H8  SING N N 22 
Q9I C09  H9  SING N N 23 
Q9I C12  H10 SING N N 24 
# 
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 
Q9I InChI            InChI                1.06    "InChI=1S/C8H10ClNO3S/c1-10(13-2)14(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3" 
Q9I InChIKey         InChI                1.06    RVRVDFJSEKCDKN-UHFFFAOYSA-N                                            
Q9I SMILES_CANONICAL CACTVS               3.385   "CON(C)[S](=O)(=O)c1ccc(Cl)cc1"                                        
Q9I SMILES           CACTVS               3.385   "CON(C)[S](=O)(=O)c1ccc(Cl)cc1"                                        
Q9I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(OC)S(=O)(=O)c1ccc(cc1)Cl"                                          
Q9I SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(OC)S(=O)(=O)c1ccc(cc1)Cl"                                          
# 
_pdbx_chem_comp_identifier.comp_id           Q9I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "4-chloranyl-~{N}-methoxy-~{N}-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 
Q9I "Create component" 2022-10-17 PDBE 
Q9I "Initial release"  2023-03-08 RCSB 
# 
