data_Y8B
# 
_chem_comp.id                                    Y8B 
_chem_comp.name                                  "2,4,6-trimethyl-~{N}-[1-(phenylmethyl)benzimidazol-5-yl]benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 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                     2023-11-28 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        405.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y8B 
_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        8R81 
_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 
Y8B CAA C1  C 0 1 N N N N N N 11.562 81.059 1.036  -5.115 3.552  1.002  CAA Y8B 1  
Y8B CAB C2  C 0 1 N N N N N N 8.448  78.260 3.262  -2.169 -0.239 2.414  CAB Y8B 2  
Y8B CAC C3  C 0 1 N N N N N N 8.104  78.980 -1.599 -4.636 -0.472 -1.934 CAC Y8B 3  
Y8B CAF C4  C 0 1 N N N N N N 11.306 71.434 -2.294 3.911  1.587  0.813  CAF Y8B 4  
Y8B CAH C5  C 0 1 Y N N N N N 9.983  71.826 -6.294 7.022  -1.295 0.300  CAH Y8B 5  
Y8B CAI C6  C 0 1 Y N N N N N 9.319  70.982 -5.399 7.127  -0.051 -0.294 CAI Y8B 6  
Y8B CAJ C7  C 0 1 Y N N N N N 11.095 72.538 -5.845 5.909  -1.607 1.059  CAJ Y8B 7  
Y8B CAK C8  C 0 1 Y N N N N N 9.759  70.849 -4.078 6.120  0.881  -0.128 CAK Y8B 8  
Y8B CAL C9  C 0 1 Y N N N N N 11.535 72.402 -4.522 4.903  -0.674 1.225  CAL Y8B 9  
Y8B CAM C10 C 0 1 Y N N N N N 7.741  74.335 -1.695 0.260  -1.135 0.322  CAM Y8B 10 
Y8B CAN C11 C 0 1 Y N N N N N 11.847 73.091 -0.509 2.880  2.128  -1.423 CAN Y8B 11 
Y8B CAO C12 C 0 1 Y N N N N N 8.724  73.389 -1.965 1.382  -0.398 0.631  CAO Y8B 12 
Y8B CAP C13 C 0 1 Y N N N N N 9.962  79.634 2.084  -3.661 1.623  1.658  CAP Y8B 13 
Y8B CAQ C14 C 0 1 Y N N N N N 9.825  80.015 -0.292 -4.837 1.514  -0.425 CAQ Y8B 14 
Y8B CAR C15 C 0 1 Y N N N N N 9.148  75.290 -0.033 0.049  0.013  -1.785 CAR Y8B 15 
Y8B CAT C16 C 0 1 Y N N N N N 10.450 80.233 0.933  -4.521 2.193  0.738  CAT Y8B 16 
Y8B CAU C17 C 0 1 Y N N N N N 8.842  78.821 2.042  -3.112 0.379  1.413  CAU Y8B 17 
Y8B CAV C18 C 0 1 Y N N N N N 8.711  79.186 -0.357 -4.292 0.267  -0.667 CAV Y8B 18 
Y8B CAW C19 C 0 1 Y N N N N N 10.866 71.565 -3.628 5.008  0.570  0.632  CAW Y8B 19 
Y8B CAX C20 C 0 1 Y N N N N N 7.902  75.294 -0.692 -0.406 -0.933 -0.886 CAX Y8B 20 
Y8B CAY C21 C 0 1 Y N N N N N 8.228  78.546 0.801  -3.427 -0.299 0.251  CAY Y8B 21 
Y8B CBA C22 C 0 1 Y N N N N N 10.082 74.358 -0.354 1.189  0.763  -1.483 CBA Y8B 22 
Y8B CBB C23 C 0 1 Y N N N N N 9.878  73.418 -1.307 1.854  0.553  -0.264 CBB Y8B 23 
Y8B NAG N1  N 0 1 N N N N N N 6.846  76.161 -0.514 -1.541 -1.693 -1.190 NAG Y8B 24 
Y8B NAS N2  N 0 1 Y N N N N N 11.310 74.137 0.130  1.868  1.737  -2.141 NAS Y8B 25 
Y8B NAZ N3  N 0 1 Y N N N N N 10.969 72.634 -1.403 2.921  1.433  -0.255 NAZ Y8B 26 
Y8B OAD O1  O 0 1 N N N N N N 5.572  78.390 0.297  -2.085 -2.284 1.143  OAD Y8B 27 
Y8B OAE O2  O 0 1 N N N N N N 6.312  76.795 1.974  -3.754 -2.659 -0.679 OAE Y8B 28 
Y8B SBC S1  S 0 1 N N N N N N 6.728  77.470 0.667  -2.733 -1.889 -0.058 SBC Y8B 29 
Y8B H1  H1  H 0 1 N N N N N N 11.236 82.092 1.229  -6.056 3.439  1.539  H1  Y8B 30 
Y8B H2  H2  H 0 1 N N N N N N 12.199 80.715 1.864  -4.422 4.141  1.602  H2  Y8B 31 
Y8B H3  H3  H 0 1 N N N N N N 12.132 81.025 0.096  -5.296 4.060  0.054  H3  Y8B 32 
Y8B H4  H4  H 0 1 N N N N N N 8.971  77.304 3.412  -2.714 -0.949 3.036  H4  Y8B 33 
Y8B H5  H5  H 0 1 N N N N N N 8.701  78.949 4.081  -1.369 -0.758 1.887  H5  Y8B 34 
Y8B H6  H6  H 0 1 N N N N N N 7.362  78.086 3.252  -1.743 0.543  3.043  H6  Y8B 35 
Y8B H7  H7  H 0 1 N N N N N N 8.570  78.117 -2.097 -3.843 -0.326 -2.667 H7  Y8B 36 
Y8B H8  H8  H 0 1 N N N N N N 7.031  78.784 -1.455 -4.739 -1.536 -1.718 H8  Y8B 37 
Y8B H9  H9  H 0 1 N N N N N N 8.233  79.877 -2.223 -5.576 -0.090 -2.334 H9  Y8B 38 
Y8B H10 H10 H 0 1 N N N N N N 10.835 70.539 -1.861 3.430  1.434  1.779  H10 Y8B 39 
Y8B H11 H11 H 0 1 N N N N N N 12.398 71.306 -2.302 4.335  2.590  0.774  H11 Y8B 40 
Y8B H12 H12 H 0 1 N N N N N N 9.641  71.925 -7.314 7.806  -2.025 0.167  H12 Y8B 41 
Y8B H13 H13 H 0 1 N N N N N N 8.455  70.426 -5.732 7.996  0.192  -0.886 H13 Y8B 42 
Y8B H14 H14 H 0 1 N N N N N N 11.619 73.197 -6.521 5.827  -2.578 1.523  H14 Y8B 43 
Y8B H15 H15 H 0 1 N N N N N N 9.237  70.187 -3.403 6.202  1.853  -0.592 H15 Y8B 44 
Y8B H16 H16 H 0 1 N N N N N N 12.403 72.952 -4.190 4.034  -0.917 1.819  H16 Y8B 45 
Y8B H17 H17 H 0 1 N N N N N N 6.830  74.328 -2.275 -0.103 -1.878 1.017  H17 Y8B 46 
Y8B H18 H18 H 0 1 N N N N N N 12.831 72.683 -0.330 3.585  2.894  -1.712 H18 Y8B 47 
Y8B H19 H19 H 0 1 N N N N N N 8.549  72.629 -2.712 1.893  -0.559 1.569  H19 Y8B 48 
Y8B H20 H20 H 0 1 N N N N N N 10.462 79.804 3.026  -3.414 2.153  2.566  H20 Y8B 49 
Y8B H21 H21 H 0 1 N N N N N N 10.204 80.487 -1.186 -5.509 1.959  -1.144 H21 Y8B 50 
Y8B H22 H22 H 0 1 N N N N N N 9.360  76.028 0.727  -0.470 0.166  -2.720 H22 Y8B 51 
Y8B H23 H23 H 0 1 N N N N N N 6.725  76.604 -1.402 -1.630 -2.104 -2.064 H23 Y8B 52 
# 
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 
Y8B CAH CAJ DOUB Y N 1  
Y8B CAH CAI SING Y N 2  
Y8B CAJ CAL SING Y N 3  
Y8B CAI CAK DOUB Y N 4  
Y8B CAL CAW DOUB Y N 5  
Y8B CAK CAW SING Y N 6  
Y8B CAW CAF SING N N 7  
Y8B CAF NAZ SING N N 8  
Y8B CAO CAM DOUB Y N 9  
Y8B CAO CBB SING Y N 10 
Y8B CAM CAX SING Y N 11 
Y8B CAC CAV SING N N 12 
Y8B NAZ CBB SING Y N 13 
Y8B NAZ CAN SING Y N 14 
Y8B CBB CBA DOUB Y N 15 
Y8B CAX NAG SING N N 16 
Y8B CAX CAR DOUB Y N 17 
Y8B NAG SBC SING N N 18 
Y8B CAN NAS DOUB Y N 19 
Y8B CAV CAQ DOUB Y N 20 
Y8B CAV CAY SING Y N 21 
Y8B CBA CAR SING Y N 22 
Y8B CBA NAS SING Y N 23 
Y8B CAQ CAT SING Y N 24 
Y8B OAD SBC DOUB N N 25 
Y8B SBC CAY SING N N 26 
Y8B SBC OAE DOUB N N 27 
Y8B CAY CAU DOUB Y N 28 
Y8B CAT CAA SING N N 29 
Y8B CAT CAP DOUB Y N 30 
Y8B CAU CAP SING Y N 31 
Y8B CAU CAB SING N N 32 
Y8B CAA H1  SING N N 33 
Y8B CAA H2  SING N N 34 
Y8B CAA H3  SING N N 35 
Y8B CAB H4  SING N N 36 
Y8B CAB H5  SING N N 37 
Y8B CAB H6  SING N N 38 
Y8B CAC H7  SING N N 39 
Y8B CAC H8  SING N N 40 
Y8B CAC H9  SING N N 41 
Y8B CAF H10 SING N N 42 
Y8B CAF H11 SING N N 43 
Y8B CAH H12 SING N N 44 
Y8B CAI H13 SING N N 45 
Y8B CAJ H14 SING N N 46 
Y8B CAK H15 SING N N 47 
Y8B CAL H16 SING N N 48 
Y8B CAM H17 SING N N 49 
Y8B CAN H18 SING N N 50 
Y8B CAO H19 SING N N 51 
Y8B CAP H20 SING N N 52 
Y8B CAQ H21 SING N N 53 
Y8B CAR H22 SING N N 54 
Y8B NAG H23 SING N N 55 
# 
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 
Y8B InChI            InChI                1.06  "InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3" 
Y8B InChIKey         InChI                1.06  NZGPNMYYBHSCBR-UHFFFAOYSA-N                                                                                                               
Y8B SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)cnc3c2"                                                                                   
Y8B SMILES           CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)cnc3c2"                                                                                   
Y8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)ncn3Cc4ccccc4)C"                                                                                     
Y8B SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)ncn3Cc4ccccc4)C"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           Y8B 
_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        "2,4,6-trimethyl-~{N}-[1-(phenylmethyl)benzimidazol-5-yl]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 
Y8B "Create component" 2023-11-28 PDBE 
Y8B "Initial release"  2025-06-11 RCSB 
# 
