data_WMO
# 
_chem_comp.id                                    WMO 
_chem_comp.name                                  "N-(2-methoxyethyl)-4-sulfamoylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-29 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        258.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WMO 
_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        8EMU 
_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 
WMO C02  C1  C 0 1 N N N 17.356 5.486  13.612 1.834  -1.327 0.000  C02  WMO 1  
WMO C03  C2  C 0 1 Y N N 16.878 4.289  14.409 0.425  -0.877 -0.021 C03  WMO 2  
WMO C04  C3  C 0 1 Y N N 17.726 3.225  14.715 -0.604 -1.785 0.231  C04  WMO 3  
WMO C05  C4  C 0 1 Y N N 17.257 2.138  15.444 -1.916 -1.359 0.210  C05  WMO 4  
WMO C06  C5  C 0 1 Y N N 15.925 2.106  15.835 -2.213 -0.035 -0.061 C06  WMO 5  
WMO C11  C6  C 0 1 Y N N 15.093 3.167  15.525 -1.197 0.870  -0.313 C11  WMO 6  
WMO C12  C7  C 0 1 Y N N 15.558 4.252  14.795 0.120  0.458  -0.288 C12  WMO 7  
WMO C14  C8  C 0 1 N N N 19.181 6.732  12.501 4.221  -0.893 -0.223 C14  WMO 8  
WMO C15  C9  C 0 1 N N N 20.289 7.558  13.141 5.139  0.292  -0.530 C15  WMO 9  
WMO C17  C10 C 0 1 N N N 20.147 8.880  15.117 5.857  2.412  0.327  C17  WMO 10 
WMO N08  N1  N 0 1 N N N 15.849 -0.620 16.070 -4.275 0.985  1.449  N08  WMO 11 
WMO N13  N2  N 0 1 N N N 18.741 5.591  13.290 2.825  -0.447 -0.244 N13  WMO 12 
WMO O01  O1  O 0 1 N N N 16.561 6.329  13.298 2.097  -2.488 0.243  O01  WMO 13 
WMO O09  O2  O 0 1 N N N 15.778 0.904  18.135 -3.927 1.668  -0.897 O09  WMO 14 
WMO O10  O3  O 0 1 N N N 13.881 0.822  16.672 -4.676 -0.654 -0.352 O10  WMO 15 
WMO O16  O4  O 0 1 N N N 20.100 7.614  14.517 5.035  1.259  0.517  O16  WMO 16 
WMO S07  S1  S 0 1 N N N 15.301 0.730  16.767 -3.891 0.501  -0.087 S07  WMO 17 
WMO H041 H1  H 0 0 N N N 18.754 3.246  14.384 -0.374 -2.819 0.443  H041 WMO 18 
WMO H051 H2  H 0 0 N N N 17.922 1.327  15.703 -2.714 -2.061 0.405  H051 WMO 19 
WMO H111 H3  H 0 0 N N N 14.065 3.151  15.856 -1.435 1.902  -0.525 H111 WMO 20 
WMO H121 H4  H 0 0 N N N 14.890 5.059  14.533 0.912  1.167  -0.480 H121 WMO 21 
WMO H141 H5  H 0 0 N N N 18.315 7.390  12.336 4.366  -1.669 -0.975 H141 WMO 22 
WMO H142 H6  H 0 0 N N N 19.547 6.359  11.533 4.460  -1.292 0.762  H142 WMO 23 
WMO H151 H7  H 0 0 N N N 21.262 7.093  12.925 6.169  -0.056 -0.602 H151 WMO 24 
WMO H152 H8  H 0 0 N N N 20.270 8.577  12.728 4.842  0.747  -1.475 H152 WMO 25 
WMO H171 H9  H 0 0 N N N 19.983 8.779  16.200 6.903  2.108  0.273  H171 WMO 26 
WMO H173 H10 H 0 0 N N N 21.132 9.335  14.936 5.575  2.911  -0.600 H173 WMO 27 
WMO H172 H11 H 0 0 N N N 19.363 9.519  14.686 5.721  3.097  1.164  H172 WMO 28 
WMO H1   H12 H 0 1 N N N 15.513 -1.416 16.574 -3.610 0.935  2.154  H1   WMO 29 
WMO H081 H13 H 0 0 N N N 15.524 -0.663 15.125 -5.165 1.318  1.645  H081 WMO 30 
WMO H131 H14 H 0 0 N N N 19.393 4.899  13.598 2.615  0.480  -0.434 H131 WMO 31 
# 
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 
WMO C14 C15  SING N N 1  
WMO C14 N13  SING N N 2  
WMO C15 O16  SING N N 3  
WMO N13 C02  SING N N 4  
WMO O01 C02  DOUB N N 5  
WMO C02 C03  SING N N 6  
WMO C03 C04  DOUB Y N 7  
WMO C03 C12  SING Y N 8  
WMO O16 C17  SING N N 9  
WMO C04 C05  SING Y N 10 
WMO C12 C11  DOUB Y N 11 
WMO C05 C06  DOUB Y N 12 
WMO C11 C06  SING Y N 13 
WMO C06 S07  SING N N 14 
WMO N08 S07  SING N N 15 
WMO O10 S07  DOUB N N 16 
WMO S07 O09  DOUB N N 17 
WMO C04 H041 SING N N 18 
WMO C05 H051 SING N N 19 
WMO C11 H111 SING N N 20 
WMO C12 H121 SING N N 21 
WMO C14 H141 SING N N 22 
WMO C14 H142 SING N N 23 
WMO C15 H151 SING N N 24 
WMO C15 H152 SING N N 25 
WMO C17 H171 SING N N 26 
WMO C17 H173 SING N N 27 
WMO C17 H172 SING N N 28 
WMO N08 H1   SING N N 29 
WMO N08 H081 SING N N 30 
WMO N13 H131 SING N N 31 
# 
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 
WMO SMILES           ACDLabs              12.01 "O=S(N)(=O)c1ccc(cc1)C(=O)NCCOC"                                                                           
WMO InChI            InChI                1.06  "InChI=1S/C10H14N2O4S/c1-16-7-6-12-10(13)8-2-4-9(5-3-8)17(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)" 
WMO InChIKey         InChI                1.06  SZLZBDNEVKHWNT-UHFFFAOYSA-N                                                                                
WMO SMILES_CANONICAL CACTVS               3.385 "COCCNC(=O)c1ccc(cc1)[S](N)(=O)=O"                                                                         
WMO SMILES           CACTVS               3.385 "COCCNC(=O)c1ccc(cc1)[S](N)(=O)=O"                                                                         
WMO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCNC(=O)c1ccc(cc1)S(=O)(=O)N"                                                                           
WMO SMILES           "OpenEye OEToolkits" 2.0.7 "COCCNC(=O)c1ccc(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 
WMO "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-methoxyethyl)-4-sulfamoylbenzamide"     
WMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-methoxyethyl)-4-sulfamoyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WMO "Create component" 2022-09-29 RCSB 
WMO "Initial release"  2023-02-15 RCSB 
# 
