data_6YP
# 
_chem_comp.id                                    6YP 
_chem_comp.name                                  4-butylbenzenesulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 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                     2016-07-27 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        213.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6YP 
_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        5LL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6YP C4  C1  C 0 1 Y N N 17.021 3.702  14.206 -1.418 0.007  -0.679 C4  6YP 1  
6YP C2  C2  C 0 1 N N N 18.348 5.874  14.246 -3.709 -0.004 0.269  C2  6YP 2  
6YP C6  C3  C 0 1 Y N N 15.152 2.657  15.329 0.603  -1.194 -0.229 C6  6YP 3  
6YP C5  C4  C 0 1 Y N N 15.682 3.685  14.567 -0.744 -1.191 -0.536 C5  6YP 4  
6YP C8  C5  C 0 1 Y N N 17.315 1.614  15.394 0.604  1.200  -0.208 C8  6YP 5  
6YP O1  O1  O 0 1 N N N 15.873 0.481  18.061 3.267  -1.258 0.933  O1  6YP 6  
6YP S   S1  S 0 1 N N N 15.315 0.305  16.745 2.996  -0.003 0.324  S   6YP 7  
6YP O   O2  O 0 1 N N N 13.883 0.420  16.658 3.267  1.241  0.955  O   6YP 8  
6YP N   N1  N 0 1 N N N 15.814 -1.019 16.113 3.824  0.010  -1.110 N   6YP 9  
6YP C7  C6  C 0 1 Y N N 15.973 1.613  15.745 1.278  0.001  -0.066 C7  6YP 10 
6YP C9  C7  C 0 1 Y N N 17.824 2.650  14.626 -0.744 1.203  -0.515 C9  6YP 11 
6YP C3  C8  C 0 1 N N N 17.592 4.840  13.388 -2.886 0.011  -1.020 C3  6YP 12 
6YP C1  C9  C 0 1 N N N 18.963 7.017  13.467 -5.199 -0.001 -0.077 C1  6YP 13 
6YP C   C10 C 0 1 N N N 19.723 7.945  14.361 -6.023 -0.015 1.213  C   6YP 14 
6YP H1  H1  H 0 1 N N N 17.640 6.298  14.974 -3.471 -0.900 0.842  H1  6YP 15 
6YP H2  H2  H 0 1 N N N 19.155 5.351  14.780 -3.472 0.879  0.862  H2  6YP 16 
6YP H3  H3  H 0 1 N N N 14.106 2.665  15.599 1.130  -2.131 -0.118 H3  6YP 17 
6YP H4  H4  H 0 1 N N N 15.038 4.491  14.247 -1.271 -2.125 -0.664 H4  6YP 18 
6YP H5  H5  H 0 1 N N N 17.961 0.811  15.718 1.131  2.134  -0.080 H5  6YP 19 
6YP H6  H6  H 0 1 N N N 15.468 -1.793 16.643 4.430  -0.716 -1.327 H6  6YP 20 
6YP H7  H7  H 0 1 N N N 15.482 -1.085 15.172 3.703  0.743  -1.734 H7  6YP 21 
6YP H8  H8  H 0 1 N N N 18.868 2.639  14.348 -1.270 2.139  -0.627 H8  6YP 22 
6YP H9  H9  H 0 1 N N N 18.288 4.424  12.645 -3.124 0.907  -1.593 H9  6YP 23 
6YP H10 H10 H 0 1 N N N 16.766 5.350  12.871 -3.123 -0.873 -1.613 H10 6YP 24 
6YP H11 H11 H 0 1 N N N 19.650 6.606  12.712 -5.437 0.896  -0.649 H11 6YP 25 
6YP H12 H12 H 0 1 N N N 18.162 7.580  12.966 -5.437 -0.884 -0.669 H12 6YP 26 
6YP H13 H13 H 0 1 N N N 20.154 8.761  13.762 -5.785 -0.912 1.786  H13 6YP 27 
6YP H14 H14 H 0 1 N N N 19.043 8.365  15.116 -5.785 0.868  1.806  H14 6YP 28 
6YP H15 H15 H 0 1 N N N 20.531 7.391  14.862 -7.084 -0.013 0.966  H15 6YP 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 
6YP C3 C4  SING N N 1  
6YP C3 C2  SING N N 2  
6YP C1 C2  SING N N 3  
6YP C1 C   SING N N 4  
6YP C4 C5  DOUB Y N 5  
6YP C4 C9  SING Y N 6  
6YP C5 C6  SING Y N 7  
6YP C9 C8  DOUB Y N 8  
6YP C6 C7  DOUB Y N 9  
6YP C8 C7  SING Y N 10 
6YP C7 S   SING N N 11 
6YP N  S   SING N N 12 
6YP O  S   DOUB N N 13 
6YP S  O1  DOUB N N 14 
6YP C2 H1  SING N N 15 
6YP C2 H2  SING N N 16 
6YP C6 H3  SING N N 17 
6YP C5 H4  SING N N 18 
6YP C8 H5  SING N N 19 
6YP N  H6  SING N N 20 
6YP N  H7  SING N N 21 
6YP C9 H8  SING N N 22 
6YP C3 H9  SING N N 23 
6YP C3 H10 SING N N 24 
6YP C1 H11 SING N N 25 
6YP C1 H12 SING N N 26 
6YP C  H13 SING N N 27 
6YP C  H14 SING N N 28 
6YP C  H15 SING N N 29 
# 
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 
6YP InChI            InChI                1.03  "InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)" 
6YP InChIKey         InChI                1.03  IWEMSJAOIKQBBZ-UHFFFAOYSA-N                                                             
6YP SMILES_CANONICAL CACTVS               3.385 "CCCCc1ccc(cc1)[S](N)(=O)=O"                                                            
6YP SMILES           CACTVS               3.385 "CCCCc1ccc(cc1)[S](N)(=O)=O"                                                            
6YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCc1ccc(cc1)S(=O)(=O)N"                                                              
6YP SMILES           "OpenEye OEToolkits" 2.0.5 "CCCCc1ccc(cc1)S(=O)(=O)N"                                                              
# 
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 
6YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 4-butylbenzenesulfonamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6YP "Create component" 2016-07-27 EBI  
6YP "Initial release"  2017-08-16 RCSB 
# 
