data_A1EFY
# 
_chem_comp.id                                    A1EFY 
_chem_comp.name                                  "~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methoxy-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-19 
_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                        281.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFY 
_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        9KMB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EFY O01  O1  O 0 1 N N N N N N 6.783 50.997 15.725 1.229  -3.103 0.659  O01  A1EFY 1  
A1EFY S02  S1  S 0 1 N N N N N N 5.893 50.603 16.783 0.585  -2.111 -0.127 S02  A1EFY 2  
A1EFY O03  O2  O 0 1 N N N N N N 6.729 49.641 17.448 0.152  -2.336 -1.462 O03  A1EFY 3  
A1EFY N04  N1  N 0 1 N N N N N N 4.489 49.880 16.129 -0.754 -1.637 0.724  N04  A1EFY 4  
A1EFY C05  C1  C 0 1 N N N N N N 4.364 49.688 14.688 -1.627 -0.587 0.192  C05  A1EFY 5  
A1EFY C06  C2  C 0 1 N N N N N N 3.162 48.835 14.291 -2.956 -0.596 0.951  C06  A1EFY 6  
A1EFY C07  C3  C 0 1 Y N N N N N 2.291 49.364 13.152 -3.854 0.483  0.404  C07  A1EFY 7  
A1EFY C08  C4  C 0 1 Y N N N N N 1.854 50.623 12.883 -4.669 0.385  -0.664 C08  A1EFY 8  
A1EFY N09  N2  N 0 1 Y N N N N N 1.101 50.642 11.777 -5.294 1.561  -0.818 N09  A1EFY 9  
A1EFY C10  C5  C 0 1 Y N N N N N 1.067 49.387 11.401 -4.898 2.385  0.113  C10  A1EFY 10 
A1EFY N11  N3  N 0 1 Y N N N N N 1.785 48.626 12.235 -4.003 1.750  0.900  N11  A1EFY 11 
A1EFY C12  C6  C 0 1 Y N N N N N 5.498 52.065 17.719 1.681  -0.732 -0.186 C12  A1EFY 12 
A1EFY C13  C7  C 0 1 Y N N N N N 5.148 53.222 17.063 1.590  0.178  -1.222 C13  A1EFY 13 
A1EFY C14  C8  C 0 1 Y N N N N N 4.844 54.357 17.785 2.448  1.260  -1.270 C14  A1EFY 14 
A1EFY C15  C9  C 0 1 Y N N N N N 4.901 54.322 19.163 3.401  1.432  -0.277 C15  A1EFY 15 
A1EFY O16  O3  O 0 1 N N N N N N 4.599 55.445 19.915 4.246  2.495  -0.321 O16  A1EFY 16 
A1EFY C17  C10 C 0 1 N N N N N N 5.705 55.965 20.598 5.203  2.609  0.735  C17  A1EFY 17 
A1EFY C18  C11 C 0 1 Y N N N N N 5.261 53.163 19.819 3.490  0.517  0.762  C18  A1EFY 18 
A1EFY C19  C12 C 0 1 Y N N N N N 5.563 52.030 19.086 2.626  -0.560 0.808  C19  A1EFY 19 
A1EFY H041 H1  H 0 0 N N N N N N 3.715 50.447 16.412 -0.960 -2.054 1.575  H041 A1EFY 20 
A1EFY H051 H2  H 0 0 N N N N N N 5.277 49.196 14.322 -1.146 0.383  0.315  H051 A1EFY 21 
A1EFY H052 H3  H 0 0 N N N N N N 4.263 50.675 14.212 -1.812 -0.770 -0.866 H052 A1EFY 22 
A1EFY H062 H4  H 0 0 N N N N N N 2.521 48.728 15.179 -3.438 -1.567 0.828  H062 A1EFY 23 
A1EFY H061 H5  H 0 0 N N N N N N 3.540 47.846 13.990 -2.772 -0.414 2.009  H061 A1EFY 24 
A1EFY H081 H6  H 0 0 N N N N N N 2.084 51.492 13.482 -4.797 -0.489 -1.287 H081 A1EFY 25 
A1EFY H101 H8  H 0 0 N N N N N N 0.533 49.018 10.538 -5.233 3.404  0.236  H101 A1EFY 26 
A1EFY H111 H9  H 0 0 N N N N N N 1.907 47.637 12.155 -3.546 2.124  1.670  H111 A1EFY 27 
A1EFY H131 H10 H 0 0 N N N N N N 5.111 53.242 15.984 0.847  0.044  -1.995 H131 A1EFY 28 
A1EFY H141 H11 H 0 0 N N N N N N 4.563 55.267 17.275 2.377  1.971  -2.080 H141 A1EFY 29 
A1EFY H173 H12 H 0 0 N N N N N N 5.398 56.851 21.173 4.682  2.688  1.689  H173 A1EFY 30 
A1EFY H171 H13 H 0 0 N N N N N N 6.104 55.203 21.284 5.842  1.726  0.742  H171 A1EFY 31 
A1EFY H172 H14 H 0 0 N N N N N N 6.483 56.249 19.874 5.813  3.498  0.578  H172 A1EFY 32 
A1EFY H181 H15 H 0 0 N N N N N N 5.307 53.141 20.898 4.232  0.648  1.536  H181 A1EFY 33 
A1EFY H191 H16 H 0 0 N N N N N N 5.850 51.119 19.591 2.693  -1.271 1.619  H191 A1EFY 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 
A1EFY C10 N09  DOUB Y N 1  
A1EFY C10 N11  SING Y N 2  
A1EFY N09 C08  SING Y N 3  
A1EFY N11 C07  SING Y N 4  
A1EFY C08 C07  DOUB Y N 5  
A1EFY C07 C06  SING N N 6  
A1EFY C06 C05  SING N N 7  
A1EFY C05 N04  SING N N 8  
A1EFY O01 S02  DOUB N N 9  
A1EFY N04 S02  SING N N 10 
A1EFY S02 O03  DOUB N N 11 
A1EFY S02 C12  SING N N 12 
A1EFY C13 C12  DOUB Y N 13 
A1EFY C13 C14  SING Y N 14 
A1EFY C12 C19  SING Y N 15 
A1EFY C14 C15  DOUB Y N 16 
A1EFY C19 C18  DOUB Y N 17 
A1EFY C15 C18  SING Y N 18 
A1EFY C15 O16  SING N N 19 
A1EFY O16 C17  SING N N 20 
A1EFY N04 H041 SING N N 21 
A1EFY C05 H051 SING N N 22 
A1EFY C05 H052 SING N N 23 
A1EFY C06 H062 SING N N 24 
A1EFY C06 H061 SING N N 25 
A1EFY C08 H081 SING N N 26 
A1EFY C10 H101 SING N N 27 
A1EFY N11 H111 SING N N 28 
A1EFY C13 H131 SING N N 29 
A1EFY C14 H141 SING N N 30 
A1EFY C17 H173 SING N N 31 
A1EFY C17 H171 SING N N 32 
A1EFY C17 H172 SING N N 33 
A1EFY C18 H181 SING N N 34 
A1EFY C19 H191 SING N N 35 
# 
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 
A1EFY InChI            InChI                1.06  "InChI=1S/C12H15N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-7-6-10-8-13-9-14-10/h2-5,8-9,15H,6-7H2,1H3,(H,13,14)" 
A1EFY InChIKey         InChI                1.06  UTGKZTJNMQHXAT-UHFFFAOYSA-N                                                                                    
A1EFY SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)NCCc2[nH]cnc2"                                                                         
A1EFY SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)NCCc2[nH]cnc2"                                                                         
A1EFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)NCCc2cnc[nH]2"                                                                           
A1EFY SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)NCCc2cnc[nH]2"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EFY 
_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}-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methoxy-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 
A1EFY "Create component" 2024-11-19 PDBC 
A1EFY "Initial release"  2025-06-25 RCSB 
# 
