data_5RD
# 
_chem_comp.id                                    5RD 
_chem_comp.name                                  "4-(butylaminomethyl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-17 
_chem_comp.pdbx_modified_date                    2015-12-31 
_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                        242.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5RD 
_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        5EKH 
_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 
5RD C11 C1  C 0 1 N N N -0.064 5.456  83.463 -1.856 1.383  0.010  C11 5RD 1  
5RD C13 C2  C 0 1 N N N 1.644  7.090  83.302 -4.160 0.638  0.001  C13 5RD 2  
5RD C14 C3  C 0 1 N N N 2.307  7.901  84.404 -5.060 -0.599 -0.012 C14 5RD 3  
5RD C15 C4  C 0 1 N N N 2.560  9.335  83.908 -6.526 -0.162 -0.009 C15 5RD 4  
5RD C16 C5  C 0 1 N N N 3.417  10.084 84.913 -7.427 -1.399 -0.022 C16 5RD 5  
5RD C01 C6  C 0 1 Y N N -1.533 2.134  85.831 2.204  0.055  -0.001 C01 5RD 6  
5RD C02 C7  C 0 1 Y N N -2.395 3.167  85.439 1.548  0.281  -1.197 C02 5RD 7  
5RD C03 C8  C 0 1 Y N N -1.894 4.235  84.684 0.234  0.711  -1.193 C03 5RD 8  
5RD C04 C9  C 0 1 Y N N -0.557 4.269  84.305 -0.423 0.914  0.006  C04 5RD 9  
5RD C05 C10 C 0 1 Y N N 0.308  3.222  84.693 0.233  0.688  1.201  C05 5RD 10 
5RD C06 C11 C 0 1 Y N N -0.179 2.153  85.452 1.545  0.252  1.197  C06 5RD 11 
5RD S07 S1  S 0 1 N N N -2.175 0.776  86.804 3.879  -0.493 -0.006 S07 5RD 12 
5RD O08 O1  O 0 1 N N N -3.608 0.891  86.753 4.091  -1.148 1.237  O08 5RD 13 
5RD O09 O2  O 0 1 N N N -1.660 0.913  88.142 4.092  -1.123 -1.262 O09 5RD 14 
5RD N10 N1  N 0 1 N N N -1.669 -0.607 86.119 4.837  0.858  0.008  N10 5RD 15 
5RD N12 N2  N 0 1 N N N 1.296  5.793  83.815 -2.752 0.219  -0.003 N12 5RD 16 
5RD H1  H1  H 0 1 N N N -0.712 6.325  83.648 -2.042 1.975  0.906  H1  5RD 17 
5RD H2  H2  H 0 1 N N N -0.106 5.187  82.397 -2.041 1.993  -0.874 H2  5RD 18 
5RD H3  H3  H 0 1 N N N 2.340  6.977  82.458 -4.361 1.243  -0.883 H3  5RD 19 
5RD H4  H4  H 0 1 N N N 0.735  7.607  82.961 -4.362 1.225  0.897  H4  5RD 20 
5RD H5  H5  H 0 1 N N N 1.649  7.929  85.285 -4.858 -1.186 -0.908 H5  5RD 21 
5RD H6  H6  H 0 1 N N N 3.265  7.434  84.677 -4.859 -1.204 0.872  H6  5RD 22 
5RD H7  H7  H 0 1 N N N 3.080  9.300  82.939 -6.728 0.425  0.887  H7  5RD 23 
5RD H8  H8  H 0 1 N N N 1.598  9.855  83.789 -6.727 0.443  -0.893 H8  5RD 24 
5RD H9  H9  H 0 1 N N N 3.594  11.108 84.553 -7.225 -1.986 -0.918 H9  5RD 25 
5RD H10 H10 H 0 1 N N N 2.898  10.121 85.882 -7.226 -2.004 0.862  H10 5RD 26 
5RD H11 H11 H 0 1 N N N 4.380  9.565  85.032 -8.472 -1.088 -0.019 H11 5RD 27 
5RD H12 H12 H 0 1 N N N -3.438 3.140  85.717 2.062  0.123  -2.133 H12 5RD 28 
5RD H13 H13 H 0 1 N N N -2.553 5.040  84.393 -0.278 0.889  -2.127 H13 5RD 29 
5RD H14 H14 H 0 1 N N N 1.348  3.247  84.403 -0.281 0.846  2.138  H14 5RD 30 
5RD H15 H15 H 0 1 N N N 0.480  1.349  85.745 2.058  0.075  2.131  H15 5RD 31 
5RD H16 H16 H 0 1 N N N -2.014 -1.385 86.644 4.432  1.739  0.016  H16 5RD 32 
5RD H17 H17 H 0 1 N N N -2.012 -0.659 85.181 5.802  0.768  0.007  H17 5RD 33 
5RD H18 H18 H 0 1 N N N 1.915  5.109  83.428 -2.556 -0.397 0.773  H18 5RD 34 
# 
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 
5RD C13 N12 SING N N 1  
5RD C13 C14 SING N N 2  
5RD C11 N12 SING N N 3  
5RD C11 C04 SING N N 4  
5RD C15 C14 SING N N 5  
5RD C15 C16 SING N N 6  
5RD C04 C03 DOUB Y N 7  
5RD C04 C05 SING Y N 8  
5RD C03 C02 SING Y N 9  
5RD C05 C06 DOUB Y N 10 
5RD C02 C01 DOUB Y N 11 
5RD C06 C01 SING Y N 12 
5RD C01 S07 SING N N 13 
5RD N10 S07 SING N N 14 
5RD O08 S07 DOUB N N 15 
5RD S07 O09 DOUB N N 16 
5RD C11 H1  SING N N 17 
5RD C11 H2  SING N N 18 
5RD C13 H3  SING N N 19 
5RD C13 H4  SING N N 20 
5RD C14 H5  SING N N 21 
5RD C14 H6  SING N N 22 
5RD C15 H7  SING N N 23 
5RD C15 H8  SING N N 24 
5RD C16 H9  SING N N 25 
5RD C16 H10 SING N N 26 
5RD C16 H11 SING N N 27 
5RD C02 H12 SING N N 28 
5RD C03 H13 SING N N 29 
5RD C05 H14 SING N N 30 
5RD C06 H15 SING N N 31 
5RD N10 H16 SING N N 32 
5RD N10 H17 SING N N 33 
5RD N12 H18 SING N N 34 
# 
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 
5RD InChI            InChI                1.03  "InChI=1S/C11H18N2O2S/c1-2-3-8-13-9-10-4-6-11(7-5-10)16(12,14)15/h4-7,13H,2-3,8-9H2,1H3,(H2,12,14,15)" 
5RD InChIKey         InChI                1.03  RHYZDWOMWDFYOA-UHFFFAOYSA-N                                                                            
5RD SMILES_CANONICAL CACTVS               3.385 "CCCCNCc1ccc(cc1)[S](N)(=O)=O"                                                                         
5RD SMILES           CACTVS               3.385 "CCCCNCc1ccc(cc1)[S](N)(=O)=O"                                                                         
5RD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCNCc1ccc(cc1)S(=O)(=O)N"                                                                           
5RD SMILES           "OpenEye OEToolkits" 2.0.4 "CCCCNCc1ccc(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 
5RD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(butylaminomethyl)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 
5RD "Create component" 2015-11-17 RCSB 
5RD "Initial release"  2016-01-05 RCSB 
# 
