data_A1IEP
# 
_chem_comp.id                                    A1IEP 
_chem_comp.name                                  "~{N}-butyl-4-chloranyl-3-sulfamoyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 Cl N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        290.766 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEP 
_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        9FPU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IEP C11 C1  C  0 1 N N N N N N 18.528 3.280  10.732 -4.329 -0.636 0.011  C11 A1IEP 1  
A1IEP C12 C2  C  0 1 N N N N N N 18.576 1.711  10.753 -5.449 0.405  -0.031 C12 A1IEP 2  
A1IEP C13 C3  C  0 1 N N N N N N 17.185 0.921  10.513 -6.805 -0.304 -0.026 C13 A1IEP 3  
A1IEP C14 C4  C  0 1 N N N N N N 16.355 2.052  9.619  -7.925 0.737  -0.068 C14 A1IEP 4  
A1IEP O17 O1  O  0 1 N N N N N N 15.709 2.923  18.121 2.921  -2.399 0.063  O17 A1IEP 5  
A1IEP S15 S1  S  0 1 N N N N N N 15.068 2.659  16.814 3.307  -1.031 0.072  S15 A1IEP 6  
A1IEP O16 O2  O  0 1 N N N N N N 13.592 2.644  16.811 4.120  -0.460 1.088  O16 A1IEP 7  
A1IEP N18 N1  N  0 1 N N N N N N 15.691 1.273  16.157 4.089  -0.756 -1.362 N18 A1IEP 8  
A1IEP C6  C5  C  0 1 Y N N N N N 15.446 4.043  15.730 1.816  -0.093 0.042  C6  A1IEP 9  
A1IEP C1  C6  C  0 1 Y N N N N N 16.061 3.803  14.512 0.598  -0.738 0.053  C1  A1IEP 10 
A1IEP C5  C7  C  0 1 Y N N N N N 15.091 5.363  16.037 1.871  1.291  0.014  C5  A1IEP 11 
A1IEP CL7 CL1 CL 0 0 N N N N N N 14.325 5.752  17.540 3.409  2.095  0.007  CL7 A1IEP 12 
A1IEP C4  C8  C  0 1 Y N N N N N 15.356 6.393  15.169 0.703  2.035  -0.009 C4  A1IEP 13 
A1IEP C3  C9  C  0 1 Y N N N N N 15.940 6.124  13.948 -0.522 1.401  -0.004 C3  A1IEP 14 
A1IEP C2  C10 C  0 1 Y N N N N N 16.346 4.824  13.583 -0.583 0.007  0.035  C2  A1IEP 15 
A1IEP C8  C11 C  0 1 N N N N N N 16.966 4.489  12.230 -1.893 -0.678 0.040  C8  A1IEP 16 
A1IEP O10 O3  O  0 1 N N N N N N 16.425 5.033  11.245 -1.943 -1.892 0.074  O10 A1IEP 17 
A1IEP N9  N2  N  0 1 N N N N N N 18.056 3.580  11.907 -3.031 0.043  0.007  N9  A1IEP 18 
A1IEP H1  H1  H  0 1 N N N N N N 19.533 3.703  10.591 -4.423 -1.234 0.918  H1  A1IEP 19 
A1IEP H2  H2  H  0 1 N N N N N N 17.862 3.643  9.935  -4.403 -1.285 -0.861 H2  A1IEP 20 
A1IEP H3  H3  H  0 1 N N N N N N 18.964 1.406  11.736 -5.375 1.054  0.842  H3  A1IEP 21 
A1IEP H4  H4  H  0 1 N N N N N N 19.277 1.392  9.967  -5.356 1.003  -0.937 H4  A1IEP 22 
A1IEP H5  H5  H  0 1 N N N N N N 16.675 0.697  11.461 -6.879 -0.953 -0.898 H5  A1IEP 23 
A1IEP H6  H6  H  0 1 N N N N N N 17.338 -0.011 9.950  -6.899 -0.902 0.881  H6  A1IEP 24 
A1IEP H7  H7  H  0 1 N N N N N N 15.359 1.661  9.365  -7.832 1.335  -0.974 H7  A1IEP 25 
A1IEP H8  H8  H  0 1 N N N N N N 16.247 2.976  10.206 -8.891 0.232  -0.064 H8  A1IEP 26 
A1IEP H9  H9  H  0 1 N N N N N N 16.910 2.268  8.694  -7.852 1.386  0.805  H9  A1IEP 27 
A1IEP H10 H10 H  0 1 N N N N N N 15.485 0.498  16.755 3.696  -0.164 -2.022 H10 A1IEP 28 
A1IEP H11 H11 H  0 1 N N N N N N 15.283 1.118  15.257 4.939  -1.187 -1.541 H11 A1IEP 29 
A1IEP H12 H12 H  0 1 N N N N N N 16.334 2.788  14.263 0.556  -1.817 0.074  H12 A1IEP 30 
A1IEP H13 H13 H  0 1 N N N N N N 15.109 7.409  15.440 0.752  3.114  -0.031 H13 A1IEP 31 
A1IEP H14 H14 H  0 1 N N N N N N 16.091 6.934  13.250 -1.432 1.983  -0.022 H14 A1IEP 32 
A1IEP H15 H15 H  0 1 N N N N N N 18.497 3.130  12.684 -2.990 1.012  -0.021 H15 A1IEP 33 
# 
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 
A1IEP C14 C13 SING N N 1  
A1IEP C13 C12 SING N N 2  
A1IEP C11 C12 SING N N 3  
A1IEP C11 N9  SING N N 4  
A1IEP O10 C8  DOUB N N 5  
A1IEP N9  C8  SING N N 6  
A1IEP C8  C2  SING N N 7  
A1IEP C2  C3  DOUB Y N 8  
A1IEP C2  C1  SING Y N 9  
A1IEP C3  C4  SING Y N 10 
A1IEP C1  C6  DOUB Y N 11 
A1IEP C4  C5  DOUB Y N 12 
A1IEP C6  C5  SING Y N 13 
A1IEP C6  S15 SING N N 14 
A1IEP C5  CL7 SING N N 15 
A1IEP N18 S15 SING N N 16 
A1IEP O16 S15 DOUB N N 17 
A1IEP S15 O17 DOUB N N 18 
A1IEP C11 H1  SING N N 19 
A1IEP C11 H2  SING N N 20 
A1IEP C12 H3  SING N N 21 
A1IEP C12 H4  SING N N 22 
A1IEP C13 H5  SING N N 23 
A1IEP C13 H6  SING N N 24 
A1IEP C14 H7  SING N N 25 
A1IEP C14 H8  SING N N 26 
A1IEP C14 H9  SING N N 27 
A1IEP N18 H10 SING N N 28 
A1IEP N18 H11 SING N N 29 
A1IEP C1  H12 SING N N 30 
A1IEP C4  H13 SING N N 31 
A1IEP C3  H14 SING N N 32 
A1IEP N9  H15 SING N N 33 
# 
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 
A1IEP InChI            InChI                1.06  "InChI=1S/C11H15ClN2O3S/c1-2-3-6-14-11(15)8-4-5-9(12)10(7-8)18(13,16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H2,13,16,17)" 
A1IEP InChIKey         InChI                1.06  PCJFYFWNCCTWNI-UHFFFAOYSA-N                                                                                         
A1IEP SMILES_CANONICAL CACTVS               3.385 "CCCCNC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O"                                                                              
A1IEP SMILES           CACTVS               3.385 "CCCCNC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O"                                                                              
A1IEP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl"                                                                                
A1IEP SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IEP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-butyl-4-chloranyl-3-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 
A1IEP "Create component" 2024-06-13 PDBE 
A1IEP "Initial release"  2025-06-25 RCSB 
# 
