data_JFY
# 
_chem_comp.id                                    JFY 
_chem_comp.name                                  "N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 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                     2018-09-10 
_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                        227.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JFY 
_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        5QDN 
_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 
JFY C10  C1  C 0 1 Y N N -35.150 31.451 -7.310  1.175  -1.284 -0.448 C10  JFY 1  
JFY C15  C2  C 0 1 N N N -39.274 28.320 -9.629  -2.928 1.733  -0.659 C15  JFY 2  
JFY C01  C3  C 0 1 N N N -34.124 32.217 -3.601  5.765  -0.193 0.364  C01  JFY 3  
JFY C02  C4  C 0 1 N N N -34.878 33.224 -4.260  4.290  -0.093 0.758  C02  JFY 4  
JFY C03  C5  C 0 1 N N S -34.626 33.319 -5.680  3.420  -0.178 -0.498 C03  JFY 5  
JFY C04  C6  C 0 1 N N N -34.851 34.757 -6.050  3.685  1.039  -1.385 C04  JFY 6  
JFY C05  C7  C 0 1 Y N N -35.563 32.452 -6.451  1.966  -0.204 -0.101 C05  JFY 7  
JFY C06  C8  C 0 1 Y N N -36.871 32.677 -6.322  1.426  0.853  0.609  C06  JFY 8  
JFY C07  C9  C 0 1 Y N N -37.782 31.959 -6.946  0.095  0.833  0.974  C07  JFY 9  
JFY C08  C10 C 0 1 Y N N -37.422 30.951 -7.771  -0.703 -0.250 0.627  C08  JFY 10 
JFY C09  C11 C 0 1 Y N N -36.076 30.682 -7.948  -0.159 -1.308 -0.091 C09  JFY 11 
JFY N11  N1  N 0 1 N N N -38.496 30.239 -8.395  -2.050 -0.274 0.995  N11  JFY 12 
JFY S12  S1  S 0 1 N N N -38.335 29.584 -9.786  -3.223 0.021  -0.137 S12  JFY 13 
JFY O13  O1  O 0 1 N N N -38.948 30.453 -10.683 -4.441 -0.077 0.587  O13  JFY 14 
JFY O14  O2  O 0 1 N N N -37.087 29.085 -10.042 -2.924 -0.881 -1.194 O14  JFY 15 
JFY H101 H1  H 0 0 N N N -34.097 31.279 -7.475  1.600  -2.108 -1.002 H101 JFY 16 
JFY H152 H2  H 0 0 N N N -38.818 27.609 -8.924  -1.938 1.811  -1.107 H152 JFY 17 
JFY H153 H3  H 0 0 N N N -40.255 28.638 -9.246  -3.682 2.025  -1.389 H153 JFY 18 
JFY H151 H4  H 0 0 N N N -39.402 27.834 -10.608 -2.987 2.392  0.208  H151 JFY 19 
JFY H013 H5  H 0 0 N N N -34.375 32.212 -2.530  5.944  -1.144 -0.137 H013 JFY 20 
JFY H011 H6  H 0 0 N N N -34.362 31.236 -4.038  6.017  0.626  -0.309 H011 JFY 21 
JFY H012 H7  H 0 0 N N N -33.051 32.422 -3.725  6.385  -0.132 1.259  H012 JFY 22 
JFY H022 H8  H 0 0 N N N -34.634 34.193 -3.801  4.037  -0.912 1.432  H022 JFY 23 
JFY H021 H9  H 0 0 N N N -35.946 33.007 -4.113  4.111  0.858  1.260  H021 JFY 24 
JFY H031 H10 H 0 0 N N N -33.587 33.037 -5.906  3.663  -1.088 -1.046 H031 JFY 25 
JFY H043 H11 H 0 0 N N N -34.159 35.395 -5.481  3.442  1.949  -0.836 H043 JFY 26 
JFY H042 H12 H 0 0 N N N -34.671 34.891 -7.127  4.736  1.057  -1.672 H042 JFY 27 
JFY H041 H13 H 0 0 N N N -35.888 35.038 -5.814  3.065  0.978  -2.280 H041 JFY 28 
JFY H061 H14 H 0 0 N N N -37.197 33.481 -5.679  2.047  1.695  0.879  H061 JFY 29 
JFY H071 H15 H 0 0 N N N -38.829 32.178 -6.797  -0.326 1.659  1.529  H071 JFY 30 
JFY H091 H16 H 0 0 N N N -35.762 29.869 -8.586  -0.776 -2.151 -0.362 H091 JFY 31 
JFY H111 H17 H 0 0 N N N -39.254 30.886 -8.475  -2.299 -0.463 1.913  H111 JFY 32 
# 
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 
JFY O13 S12  DOUB N N 1  
JFY O14 S12  DOUB N N 2  
JFY S12 C15  SING N N 3  
JFY S12 N11  SING N N 4  
JFY N11 C08  SING N N 5  
JFY C09 C08  DOUB Y N 6  
JFY C09 C10  SING Y N 7  
JFY C08 C07  SING Y N 8  
JFY C10 C05  DOUB Y N 9  
JFY C07 C06  DOUB Y N 10 
JFY C05 C06  SING Y N 11 
JFY C05 C03  SING N N 12 
JFY C04 C03  SING N N 13 
JFY C03 C02  SING N N 14 
JFY C02 C01  SING N N 15 
JFY C10 H101 SING N N 16 
JFY C15 H152 SING N N 17 
JFY C15 H153 SING N N 18 
JFY C15 H151 SING N N 19 
JFY C01 H013 SING N N 20 
JFY C01 H011 SING N N 21 
JFY C01 H012 SING N N 22 
JFY C02 H022 SING N N 23 
JFY C02 H021 SING N N 24 
JFY C03 H031 SING N N 25 
JFY C04 H043 SING N N 26 
JFY C04 H042 SING N N 27 
JFY C04 H041 SING N N 28 
JFY C06 H061 SING N N 29 
JFY C07 H071 SING N N 30 
JFY C09 H091 SING N N 31 
JFY N11 H111 SING N N 32 
# 
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 
JFY SMILES           ACDLabs              12.01 "c1c(C(CC)C)ccc(c1)NS(C)(=O)=O"                                                            
JFY InChI            InChI                1.03  "InChI=1S/C11H17NO2S/c1-4-9(2)10-5-7-11(8-6-10)12-15(3,13)14/h5-9,12H,4H2,1-3H3/t9-/m0/s1" 
JFY InChIKey         InChI                1.03  VJWRIEFAIWFTHG-VIFPVBQESA-N                                                                
JFY SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)c1ccc(N[S](C)(=O)=O)cc1"                                                        
JFY SMILES           CACTVS               3.385 "CC[CH](C)c1ccc(N[S](C)(=O)=O)cc1"                                                         
JFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)c1ccc(cc1)NS(=O)(=O)C"                                                          
JFY SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(C)c1ccc(cc1)NS(=O)(=O)C"                                                              
# 
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 
JFY "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide"       
JFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(2~{S})-butan-2-yl]phenyl]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 
JFY "Create component" 2018-09-10 RCSB 
JFY "Initial release"  2018-10-10 RCSB 
# 
