data_A1D93
# 
_chem_comp.id                                    A1D93 
_chem_comp.name                                  "N-(1H-benzo[d]imidazol-5-yl)-1-phenylmethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-19 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        287.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D93 
_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        9ISD 
_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 
A1D93 C13  C1  C 0 1 Y N N N N N 60.111 -18.578 41.253 2.172  0.144  -1.073 C13  A1D93 1  
A1D93 C10  C2  C 0 1 Y N N N N N 58.236 -19.091 44.192 5.057  -1.849 -0.334 C10  A1D93 2  
A1D93 C12  C3  C 0 1 Y N N N N N 59.507 -18.743 42.516 3.291  -0.562 -0.655 C12  A1D93 3  
A1D93 C20  C4  C 0 1 Y N N N N N 66.792 -17.465 40.696 -2.919 -1.396 0.939  C20  A1D93 4  
A1D93 C18  C5  C 0 1 Y N N N N N 68.652 -17.085 39.197 -5.257 -1.561 0.449  C18  A1D93 5  
A1D93 C19  C6  C 0 1 Y N N N N N 68.110 -17.070 40.500 -4.192 -1.798 1.298  C19  A1D93 6  
A1D93 C16  C7  C 0 1 Y N N N N N 66.597 -17.899 38.311 -3.776 -0.515 -1.115 C16  A1D93 7  
A1D93 C17  C8  C 0 1 Y N N N N N 67.889 -17.471 38.096 -5.048 -0.922 -0.760 C17  A1D93 8  
A1D93 C14  C9  C 0 1 N N N N N N 64.586 -18.358 39.750 -1.325 -0.308 -0.654 C14  A1D93 9  
A1D93 C15  C10 C 0 1 Y N N N N N 66.029 -17.863 39.596 -2.712 -0.752 -0.266 C15  A1D93 10 
A1D93 O01  O1  O 0 1 N N N N N N 63.396 -15.981 40.094 -1.920 2.292  -0.687 O01  A1D93 11 
A1D93 S02  S1  S 0 1 N N N N N N 63.235 -17.237 39.325 -1.038 1.378  -0.050 S02  A1D93 12 
A1D93 O03  O2  O 0 1 N N N N N N 63.120 -16.919 37.909 -0.874 1.381  1.361  O03  A1D93 13 
A1D93 N04  N1  N 0 1 N N N N N N 61.826 -18.016 39.749 0.458  1.778  -0.636 N04  A1D93 14 
A1D93 C05  C11 C 0 1 Y N N N N N 61.390 -18.079 41.126 1.586  1.064  -0.220 C05  A1D93 15 
A1D93 C06  C12 C 0 1 Y N N N N N 62.164 -17.724 42.269 2.115  1.281  1.051  C06  A1D93 16 
A1D93 C07  C13 C 0 1 Y N N N N N 61.567 -17.888 43.550 3.215  0.593  1.473  C07  A1D93 17 
A1D93 C08  C14 C 0 1 Y N N N N N 60.217 -18.401 43.669 3.818  -0.345 0.629  C08  A1D93 18 
A1D93 N09  N2  N 0 1 Y N N N N N 59.398 -18.646 44.708 4.895  -1.163 0.759  N09  A1D93 19 
A1D93 N11  N3  N 0 1 Y N N N N N 58.258 -19.154 42.840 4.096  -1.519 -1.240 N11  A1D93 20 
A1D93 H131 H1  H 0 0 N N N N N N 59.559 -18.849 40.365 1.764  -0.020 -2.059 H131 A1D93 21 
A1D93 H101 H2  H 0 0 N N N N N N 57.381 -19.367 44.791 5.840  -2.575 -0.498 H101 A1D93 22 
A1D93 H201 H3  H 0 0 N N N N N N 66.363 -17.464 41.687 -2.088 -1.581 1.603  H201 A1D93 23 
A1D93 H181 H4  H 0 0 N N N N N N 69.681 -16.791 39.050 -6.252 -1.875 0.729  H181 A1D93 24 
A1D93 H191 H5  H 0 0 N N N N N N 68.714 -16.754 41.338 -4.355 -2.297 2.242  H191 A1D93 25 
A1D93 H161 H6  H 0 0 N N N N N N 66.013 -18.267 37.481 -3.614 -0.012 -2.057 H161 A1D93 26 
A1D93 H171 H7  H 0 0 N N N N N N 68.301 -17.435 37.098 -5.880 -0.737 -1.423 H171 A1D93 27 
A1D93 H141 H8  H 0 0 N N N N N N 64.452 -18.642 40.804 -0.591 -0.982 -0.212 H141 A1D93 28 
A1D93 H142 H9  H 0 0 N N N N N N 64.480 -19.249 39.114 -1.228 -0.327 -1.740 H142 A1D93 29 
A1D93 H041 H10 H 0 0 N N N N N N 61.091 -17.569 39.239 0.552  2.508  -1.268 H041 A1D93 30 
A1D93 H061 H11 H 0 0 N N N N N N 63.169 -17.343 42.166 1.650  2.001  1.708  H061 A1D93 31 
A1D93 H071 H12 H 0 0 N N N N N N 62.123 -17.629 44.439 3.617  0.769  2.459  H071 A1D93 32 
A1D93 H111 H14 H 0 0 N N N N N N 57.523 -19.438 42.224 3.996  -1.888 -2.132 H111 A1D93 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 
A1D93 O03 S02  DOUB N N 1  
A1D93 C17 C16  DOUB Y N 2  
A1D93 C17 C18  SING Y N 3  
A1D93 C16 C15  SING Y N 4  
A1D93 C18 C19  DOUB Y N 5  
A1D93 S02 N04  SING N N 6  
A1D93 S02 C14  SING N N 7  
A1D93 S02 O01  DOUB N N 8  
A1D93 C15 C14  SING N N 9  
A1D93 C15 C20  DOUB Y N 10 
A1D93 N04 C05  SING N N 11 
A1D93 C19 C20  SING Y N 12 
A1D93 C05 C13  DOUB Y N 13 
A1D93 C05 C06  SING Y N 14 
A1D93 C13 C12  SING Y N 15 
A1D93 C06 C07  DOUB Y N 16 
A1D93 C12 N11  SING Y N 17 
A1D93 C12 C08  DOUB Y N 18 
A1D93 N11 C10  SING Y N 19 
A1D93 C07 C08  SING Y N 20 
A1D93 C08 N09  SING Y N 21 
A1D93 C10 N09  DOUB Y N 22 
A1D93 C13 H131 SING N N 23 
A1D93 C10 H101 SING N N 24 
A1D93 C20 H201 SING N N 25 
A1D93 C18 H181 SING N N 26 
A1D93 C19 H191 SING N N 27 
A1D93 C16 H161 SING N N 28 
A1D93 C17 H171 SING N N 29 
A1D93 C14 H141 SING N N 30 
A1D93 C14 H142 SING N N 31 
A1D93 N04 H041 SING N N 32 
A1D93 C06 H061 SING N N 33 
A1D93 C07 H071 SING N N 34 
A1D93 N11 H111 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 
A1D93 InChI            InChI                1.06  "InChI=1S/C14H13N3O2S/c18-20(19,9-11-4-2-1-3-5-11)17-12-6-7-13-14(8-12)16-10-15-13/h1-8,10,17H,9H2,(H,15,16)" 
A1D93 InChIKey         InChI                1.06  XOKIPUOFVAXWHS-UHFFFAOYSA-N                                                                                   
A1D93 SMILES_CANONICAL CACTVS               3.385 "O=[S](=O)(Cc1ccccc1)Nc2ccc3nc[nH]c3c2"                                                                       
A1D93 SMILES           CACTVS               3.385 "O=[S](=O)(Cc1ccccc1)Nc2ccc3nc[nH]c3c2"                                                                       
A1D93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)[nH]cn3"                                                                     
A1D93 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)[nH]cn3"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1D93 
_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}-(3~{H}-benzimidazol-5-yl)-1-phenyl-methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D93 "Create component" 2024-07-19 PDBC 
A1D93 "Initial release"  2025-03-12 RCSB 
# 
