data_56F
# 
_chem_comp.id                                    56F 
_chem_comp.name                                  "1-(4-chlorophenyl)-N-methylmethanesulfonamide" 
_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                     2015-08-04 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                     56F 
_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        5CVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
56F N2  N1  N  0 1 N N N 6.080 -14.604 -0.540 3.807  0.218  0.156  N2  56F 1  
56F C6  C1  C  0 1 Y N N 5.860 -14.136 -5.154 -0.831 -1.258 0.261  C6  56F 2  
56F C7  C2  C  0 1 Y N N 5.198 -13.130 -5.857 -2.174 -1.239 -0.067 C7  56F 3  
56F C9  C3  C  0 1 Y N N 3.650 -12.874 -3.954 -2.283 1.081  0.524  C9  56F 4  
56F C10 C4  C  0 1 Y N N 4.305 -13.871 -3.245 -0.939 1.061  0.846  C10 56F 5  
56F CL  CL1 CL 0 0 N N N 3.280 -11.131 -6.079 -4.587 -0.043 -0.348 CL  56F 6  
56F C8  C5  C  0 1 Y N N 4.108 -12.501 -5.240 -2.901 -0.069 0.064  C8  56F 7  
56F C5  C6  C  0 1 Y N N 5.414 -14.493 -3.857 -0.215 -0.110 0.720  C5  56F 8  
56F C4  C7  C  0 1 N N N 6.159 -15.578 -3.098 1.248  -0.134 1.083  C4  56F 9  
56F S3  S1  S  0 1 N N N 7.062 -14.857 -1.836 2.241  0.280  -0.377 S3  56F 10 
56F OS1 O1  O  0 1 N N N 7.700 -13.625 -2.276 2.048  1.640  -0.742 OS1 56F 11 
56F OS2 O2  O  0 1 N N N 8.200 -15.724 -1.639 2.159  -0.756 -1.346 OS2 56F 12 
56F C1  C8  C  0 1 N N N 5.732 -15.659 0.386  4.379  -1.055 0.602  C1  56F 13 
56F H1  H1  H  0 1 N N N 6.517 -13.889 0.005  4.347  1.024  0.170  H1  56F 14 
56F H2  H2  H  0 1 N N N 6.707 -14.640 -5.595 -0.265 -2.173 0.162  H2  56F 15 
56F H3  H3  H  0 1 N N N 5.516 -12.844 -6.849 -2.656 -2.136 -0.426 H3  56F 16 
56F H4  H4  H  0 1 N N N 2.790 -12.382 -3.524 -2.849 1.995  0.622  H4  56F 17 
56F H5  H5  H  0 1 N N N 3.977 -14.161 -2.258 -0.454 1.961  1.196  H5  56F 18 
56F H6  H6  H  0 1 N N N 5.438 -16.292 -2.674 1.438  0.595  1.871  H6  56F 19 
56F H7  H7  H  0 1 N N N 6.839 -16.106 -3.783 1.518  -1.129 1.436  H7  56F 20 
56F H8  H8  H  0 1 N N N 5.069 -15.258 1.167  5.413  -0.900 0.910  H8  56F 21 
56F H9  H9  H  0 1 N N N 5.215 -16.466 -0.155 3.802  -1.437 1.444  H9  56F 22 
56F H10 H10 H  0 1 N N N 6.647 -16.056 0.850  4.347  -1.774 -0.216 H10 56F 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 
56F CL  C8  SING N N 1  
56F C7  C8  DOUB Y N 2  
56F C7  C6  SING Y N 3  
56F C8  C9  SING Y N 4  
56F C6  C5  DOUB Y N 5  
56F C9  C10 DOUB Y N 6  
56F C5  C10 SING Y N 7  
56F C5  C4  SING N N 8  
56F C4  S3  SING N N 9  
56F OS1 S3  DOUB N N 10 
56F S3  OS2 DOUB N N 11 
56F S3  N2  SING N N 12 
56F N2  C1  SING N N 13 
56F N2  H1  SING N N 14 
56F C6  H2  SING N N 15 
56F C7  H3  SING N N 16 
56F C9  H4  SING N N 17 
56F C10 H5  SING N N 18 
56F C4  H6  SING N N 19 
56F C4  H7  SING N N 20 
56F C1  H8  SING N N 21 
56F C1  H9  SING N N 22 
56F C1  H10 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 
56F SMILES           ACDLabs              12.01 "N(C)S(Cc1ccc(cc1)Cl)(=O)=O"                                             
56F InChI            InChI                1.03  "InChI=1S/C8H10ClNO2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3" 
56F InChIKey         InChI                1.03  YPYACBWYLBGTPU-UHFFFAOYSA-N                                              
56F SMILES_CANONICAL CACTVS               3.385 "CN[S](=O)(=O)Cc1ccc(Cl)cc1"                                             
56F SMILES           CACTVS               3.385 "CN[S](=O)(=O)Cc1ccc(Cl)cc1"                                             
56F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNS(=O)(=O)Cc1ccc(cc1)Cl"                                               
56F SMILES           "OpenEye OEToolkits" 1.9.2 "CNS(=O)(=O)Cc1ccc(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 
56F "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-chlorophenyl)-N-methylmethanesulfonamide"  
56F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(4-chlorophenyl)-N-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 
56F "Create component" 2015-08-04 PDBJ 
56F "Initial release"  2016-08-03 RCSB 
# 
