data_RTO
# 
_chem_comp.id                                    RTO 
_chem_comp.name                                  "4-(dipropylsulfamoyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-06 
_chem_comp.pdbx_modified_date                    2023-07-14 
_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                        285.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RTO 
_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        8BVT 
_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 
RTO C13 C1  C 0 1 Y N N 127.465 120.517 117.436 2.526  0.868  -0.566 C13 RTO 1  
RTO C15 C2  C 0 1 Y N N 127.998 120.392 119.775 2.344  -1.343 0.387  C15 RTO 2  
RTO C17 C3  C 0 1 N N N 126.243 118.836 118.859 4.522  -0.143 0.530  C17 RTO 3  
RTO C01 C4  C 0 1 N N N 133.595 124.576 121.423 -4.587 -2.028 1.872  C01 RTO 4  
RTO C02 C5  C 0 1 N N N 132.626 123.642 120.703 -4.064 -1.107 0.768  C02 RTO 5  
RTO C03 C6  C 0 1 N N N 132.869 123.614 119.198 -2.638 -0.666 1.104  C03 RTO 6  
RTO C05 C7  C 0 1 N N N 132.291 121.372 118.214 -2.440 1.648  0.083  C05 RTO 7  
RTO C06 C8  C 0 1 N N N 132.296 121.180 116.699 -1.413 2.364  0.963  C06 RTO 8  
RTO C07 C9  C 0 1 N N N 132.551 119.726 116.307 -1.729 3.861  1.001  C07 RTO 9  
RTO C11 C10 C 0 1 Y N N 129.129 121.971 118.371 0.458  -0.332 -0.688 C11 RTO 10 
RTO C12 C11 C 0 1 Y N N 128.397 121.529 117.279 1.207  0.799  -0.961 C12 RTO 11 
RTO C14 C12 C 0 1 Y N N 127.268 119.950 118.684 3.107  -0.207 0.110  C14 RTO 12 
RTO C16 C13 C 0 1 Y N N 128.930 121.405 119.619 1.023  -1.396 -0.009 C16 RTO 13 
RTO N04 N1  N 0 1 N N N 131.916 122.733 118.548 -2.137 0.215  0.047  N04 RTO 14 
RTO O09 O1  O 0 1 N N N 130.000 124.478 118.956 -1.365 0.492  -2.281 O09 RTO 15 
RTO O10 O2  O 0 1 N N N 130.304 123.848 116.803 -1.561 -1.788 -1.275 O10 RTO 16 
RTO O18 O3  O 0 1 N N N 125.792 118.573 120.004 5.078  -1.182 1.182  O18 RTO 17 
RTO O19 O4  O 0 1 N N N 125.849 118.182 117.858 5.183  0.847  0.288  O19 RTO 18 
RTO S08 S1  S 0 1 N N N 130.351 123.300 118.159 -1.230 -0.408 -1.190 S08 RTO 19 
RTO H1  H1  H 0 1 N N N 126.893 120.171 116.588 3.111  1.750  -0.783 H1  RTO 20 
RTO H2  H2  H 0 1 N N N 127.841 119.947 120.747 2.786  -2.178 0.909  H2  RTO 21 
RTO H3  H3  H 0 1 N N N 133.383 124.564 122.502 -3.944 -2.904 1.950  H3  RTO 22 
RTO H4  H4  H 0 1 N N N 134.627 124.239 121.248 -4.587 -1.492 2.822  H4  RTO 23 
RTO H5  H5  H 0 1 N N N 133.473 125.599 121.037 -5.603 -2.342 1.633  H5  RTO 24 
RTO H6  H6  H 0 1 N N N 131.598 123.985 120.890 -4.064 -1.643 -0.182 H6  RTO 25 
RTO H7  H7  H 0 1 N N N 132.752 122.625 121.102 -4.707 -0.231 0.690  H7  RTO 26 
RTO H8  H8  H 0 1 N N N 133.889 123.252 119.002 -2.638 -0.130 2.054  H8  RTO 27 
RTO H9  H9  H 0 1 N N N 132.757 124.631 118.794 -1.995 -1.542 1.182  H9  RTO 28 
RTO H10 H10 H 0 1 N N N 131.569 120.676 118.666 -3.438 1.799  0.494  H10 RTO 29 
RTO H11 H11 H 0 1 N N N 133.297 121.165 118.609 -2.398 2.054  -0.928 H11 RTO 30 
RTO H12 H12 H 0 1 N N N 133.087 121.809 116.264 -1.455 1.958  1.974  H12 RTO 31 
RTO H13 H13 H 0 1 N N N 131.319 121.490 116.299 -0.414 2.214  0.552  H13 RTO 32 
RTO H14 H14 H 0 1 N N N 132.546 119.635 115.211 -1.686 4.267  -0.010 H14 RTO 33 
RTO H15 H15 H 0 1 N N N 133.529 119.407 116.697 -2.727 4.011  1.411  H15 RTO 34 
RTO H16 H16 H 0 1 N N N 131.762 119.088 116.731 -0.997 4.371  1.628  H16 RTO 35 
RTO H17 H17 H 0 1 N N N 128.554 121.974 116.307 0.757  1.630  -1.484 H17 RTO 36 
RTO H18 H18 H 0 1 N N N 129.500 121.752 120.468 0.433  -2.276 0.200  H18 RTO 37 
RTO H19 H19 H 0 1 N N N 125.168 117.860 119.943 6.007  -1.093 1.437  H19 RTO 38 
# 
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 
RTO C07 C06 SING N N 1  
RTO C06 C05 SING N N 2  
RTO O10 S08 DOUB N N 3  
RTO C12 C13 DOUB Y N 4  
RTO C12 C11 SING Y N 5  
RTO C13 C14 SING Y N 6  
RTO O19 C17 DOUB N N 7  
RTO S08 C11 SING N N 8  
RTO S08 N04 SING N N 9  
RTO S08 O09 DOUB N N 10 
RTO C05 N04 SING N N 11 
RTO C11 C16 DOUB Y N 12 
RTO N04 C03 SING N N 13 
RTO C14 C17 SING N N 14 
RTO C14 C15 DOUB Y N 15 
RTO C17 O18 SING N N 16 
RTO C03 C02 SING N N 17 
RTO C16 C15 SING Y N 18 
RTO C02 C01 SING N N 19 
RTO C13 H1  SING N N 20 
RTO C15 H2  SING N N 21 
RTO C01 H3  SING N N 22 
RTO C01 H4  SING N N 23 
RTO C01 H5  SING N N 24 
RTO C02 H6  SING N N 25 
RTO C02 H7  SING N N 26 
RTO C03 H8  SING N N 27 
RTO C03 H9  SING N N 28 
RTO C05 H10 SING N N 29 
RTO C05 H11 SING N N 30 
RTO C06 H12 SING N N 31 
RTO C06 H13 SING N N 32 
RTO C07 H14 SING N N 33 
RTO C07 H15 SING N N 34 
RTO C07 H16 SING N N 35 
RTO C12 H17 SING N N 36 
RTO C16 H18 SING N N 37 
RTO O18 H19 SING N N 38 
# 
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 
RTO InChI            InChI                1.06    "InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)" 
RTO InChIKey         InChI                1.06    DBABZHXKTCFAPX-UHFFFAOYSA-N                                                                                
RTO SMILES_CANONICAL CACTVS               3.385   "CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O"                                                                     
RTO SMILES           CACTVS               3.385   "CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O"                                                                     
RTO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O"                                                                       
RTO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           RTO 
_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-(dipropylsulfamoyl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RTO "Create component" 2022-12-06 PDBE 
RTO "Initial release"  2023-07-19 RCSB 
# 
