data_Y7Q
# 
_chem_comp.id                                    Y7Q 
_chem_comp.name                                  "~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 N4 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                        518.713 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y7Q 
_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        8R82 
_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 
Y7Q C13  C1  C 0 1 Y N N N N N 8.131  74.143 -2.275 -1.002 0.215  -0.572 C13  Y7Q 1  
Y7Q C15  C2  C 0 1 Y N N N N N 9.732  75.085 -0.696 0.263  -1.018 1.081  C15  Y7Q 2  
Y7Q C20  C3  C 0 1 N N N N N N 13.964 73.683 -1.897 4.550  -0.735 0.236  C20  Y7Q 3  
Y7Q C21  C4  C 0 1 N N N N N N 14.953 72.526 -2.229 6.033  -0.450 0.481  C21  Y7Q 4  
Y7Q C22  C5  C 0 1 N N N N N N 16.396 72.962 -1.798 6.880  -1.334 -0.436 C22  Y7Q 5  
Y7Q C24  C6  C 0 1 N N N N N N 18.636 73.271 -2.939 9.211  -1.932 -1.109 C24  Y7Q 6  
Y7Q C28  C7  C 0 1 N N N N N N 10.742 71.967 -2.430 1.892  1.590  -0.896 C28  Y7Q 7  
Y7Q C01  C8  C 0 1 N N N N N N 11.618 81.436 1.069  -6.382 1.093  -3.839 C01  Y7Q 8  
Y7Q C02  C9  C 0 1 Y N N N N N 10.327 80.661 0.970  -5.948 0.457  -2.544 C02  Y7Q 9  
Y7Q C03  C10 C 0 1 Y N N N N N 9.841  80.014 2.092  -5.285 1.209  -1.592 C03  Y7Q 10 
Y7Q C04  C11 C 0 1 Y N N N N N 8.616  79.271 2.047  -4.887 0.625  -0.404 C04  Y7Q 11 
Y7Q C05  C12 C 0 1 N N N N N N 8.183  78.617 3.303  -4.163 1.446  0.633  C05  Y7Q 12 
Y7Q C06  C13 C 0 1 Y N N N N N 7.912  79.199 0.839  -5.152 -0.710 -0.167 C06  Y7Q 13 
Y7Q C11  C14 C 0 1 Y N N N N N 7.516  76.121 -0.913 -2.067 -1.498 0.738  C11  Y7Q 14 
Y7Q C12  C15 C 0 1 Y N N N N N 7.212  75.115 -1.904 -2.124 -0.517 -0.250 C12  Y7Q 15 
Y7Q C14  C16 C 0 1 Y N N N N N 9.419  74.120 -1.650 0.195  -0.027 0.087  C14  Y7Q 16 
Y7Q C16  C17 C 0 1 Y N N N N N 8.795  76.101 -0.307 -0.880 -1.755 1.399  C16  Y7Q 17 
Y7Q C18  C18 C 0 1 Y N N N N N 11.637 74.096 -1.340 2.241  -0.132 0.912  C18  Y7Q 18 
Y7Q C19  C19 C 0 1 N N N N N N 12.833 73.247 -0.944 3.702  0.148  1.154  C19  Y7Q 19 
Y7Q C23  C20 C 0 1 N N N N N N 17.144 73.607 -2.979 8.363  -1.049 -0.191 C23  Y7Q 20 
Y7Q C25  C21 C 0 1 N N N N N N 19.531 74.502 -2.743 10.694 -1.648 -0.863 C25  Y7Q 21 
Y7Q C29  C22 C 0 1 Y N N N N N 10.388 72.101 -3.900 1.691  2.922  -0.220 C29  Y7Q 22 
Y7Q C30  C23 C 0 1 Y N N N N N 10.965 73.111 -4.671 0.490  3.593  -0.357 C30  Y7Q 23 
Y7Q C31  C24 C 0 1 Y N N N N N 10.608 73.253 -6.045 0.307  4.814  0.263  C31  Y7Q 24 
Y7Q C32  C25 C 0 1 Y N N N N N 9.660  72.367 -6.615 1.324  5.365  1.019  C32  Y7Q 25 
Y7Q C33  C26 C 0 1 Y N N N N N 9.082  71.359 -5.830 2.525  4.695  1.156  C33  Y7Q 26 
Y7Q C34  C27 C 0 1 Y N N N N N 9.440  71.217 -4.483 2.707  3.470  0.541  C34  Y7Q 27 
Y7Q C35  C28 C 0 1 Y N N N N N 8.409  79.864 -0.287 -5.815 -1.463 -1.119 C35  Y7Q 28 
Y7Q C36  C29 C 0 1 N N N N N N 7.645  79.818 -1.638 -6.104 -2.919 -0.861 C36  Y7Q 29 
Y7Q C37  C30 C 0 1 Y N N N N N 9.634  80.602 -0.224 -6.218 -0.878 -2.305 C37  Y7Q 30 
Y7Q N10  N1  N 0 1 N N N N N N 6.447  77.149 -0.583 -3.213 -2.235 1.054  N10  Y7Q 31 
Y7Q N17  N2  N 0 1 Y N N N N N 11.085 74.826 -0.258 1.540  -1.029 1.543  N17  Y7Q 32 
Y7Q N26  N3  N 0 1 N N N N N N 20.447 74.300 -1.622 11.508 -2.496 -1.745 N26  Y7Q 33 
Y7Q N27  N4  N 0 1 Y N N N N N 10.583 73.269 -1.792 1.464  0.516  0.004  N27  Y7Q 34 
Y7Q O08  O1  O 0 1 N N N N N N 5.298  79.228 0.364  -4.345 -0.388 2.237  O08  Y7Q 35 
Y7Q O09  O2  O 0 1 N N N N N N 5.839  77.686 1.841  -5.600 -2.465 1.638  O09  Y7Q 36 
Y7Q S07  S1  S 0 1 N N N N N N 6.368  78.285 0.639  -4.644 -1.454 1.347  S07  Y7Q 37 
Y7Q H131 H1  H 0 0 N N N N N N 7.877  73.411 -3.028 -1.053 0.974  -1.339 H131 Y7Q 38 
Y7Q H202 H2  H 0 0 N N N N N N 13.515 74.041 -2.835 4.305  -0.518 -0.804 H202 Y7Q 39 
Y7Q H201 H3  H 0 0 N N N N N N 14.527 74.501 -1.424 4.341  -1.784 0.447  H201 Y7Q 40 
Y7Q H212 H4  H 0 0 N N N N N N 14.660 71.619 -1.679 6.241  0.599  0.271  H212 Y7Q 41 
Y7Q H211 H5  H 0 0 N N N N N N 14.935 72.322 -3.310 6.277  -0.667 1.521  H211 Y7Q 42 
Y7Q H221 H6  H 0 0 N N N N N N 16.323 73.689 -0.976 6.672  -2.382 -0.225 H221 Y7Q 43 
Y7Q H222 H7  H 0 0 N N N N N N 16.954 72.077 -1.457 6.636  -1.117 -1.476 H222 Y7Q 44 
Y7Q H242 H8  H 0 0 N N N N N N 18.815 72.574 -2.107 9.002  -2.981 -0.898 H242 Y7Q 45 
Y7Q H241 H9  H 0 0 N N N N N N 18.910 72.788 -3.888 8.967  -1.715 -2.149 H241 Y7Q 46 
Y7Q H281 H10 H 0 0 N N N N N N 11.784 71.630 -2.329 1.300  1.554  -1.811 H281 Y7Q 47 
Y7Q H282 H11 H 0 0 N N N N N N 10.072 71.236 -1.953 2.946  1.461  -1.140 H282 Y7Q 48 
Y7Q H012 H12 H 0 0 N N N N N N 12.463 80.774 0.830  -7.385 1.505  -3.724 H012 Y7Q 49 
Y7Q H013 H13 H 0 0 N N N N N N 11.597 82.275 0.358  -5.689 1.893  -4.101 H013 Y7Q 50 
Y7Q H011 H14 H 0 0 N N N N N N 11.735 81.824 2.091  -6.387 0.342  -4.629 H011 Y7Q 51 
Y7Q H031 H15 H 0 0 N N N N N N 10.394 80.070 3.018  -5.078 2.253  -1.777 H031 Y7Q 52 
Y7Q H053 H16 H 0 0 N N N N N N 7.546  79.307 3.876  -4.869 1.767  1.399  H053 Y7Q 53 
Y7Q H051 H17 H 0 0 N N N N N N 7.614  77.706 3.065  -3.379 0.842  1.091  H051 Y7Q 54 
Y7Q H052 H18 H 0 0 N N N N N N 9.067  78.352 3.902  -3.719 2.320  0.159  H052 Y7Q 55 
Y7Q H121 H19 H 0 0 N N N N N N 6.238  75.119 -2.371 -3.054 -0.330 -0.768 H121 Y7Q 56 
Y7Q H161 H20 H 0 0 N N N N N N 9.062  76.838 0.436  -0.837 -2.523 2.158  H161 Y7Q 57 
Y7Q H192 H22 H 0 0 N N N N N N 12.608 72.178 -1.074 3.947  -0.068 2.194  H192 Y7Q 58 
Y7Q H191 H23 H 0 0 N N N N N N 13.114 73.438 0.102  3.911  1.197  0.943  H191 Y7Q 59 
Y7Q H232 H24 H 0 0 N N N N N N 16.717 73.233 -3.921 8.572  -0.000 -0.402 H232 Y7Q 60 
Y7Q H231 H25 H 0 0 N N N N N N 17.021 74.699 -2.928 8.608  -1.266 0.849  H231 Y7Q 61 
Y7Q H252 H26 H 0 0 N N N N N N 20.114 74.674 -3.660 10.903 -0.599 -1.074 H252 Y7Q 62 
Y7Q H251 H27 H 0 0 N N N N N N 18.899 75.379 -2.540 10.938 -1.865 0.176  H251 Y7Q 63 
Y7Q H301 H28 H 0 0 N N N N N N 11.682 73.786 -4.227 -0.304 3.162  -0.948 H301 Y7Q 64 
Y7Q H311 H29 H 0 0 N N N N N N 11.057 74.030 -6.646 -0.631 5.339  0.156  H311 Y7Q 65 
Y7Q H321 H30 H 0 0 N N N N N N 9.383  72.468 -7.654 1.181  6.320  1.503  H321 Y7Q 66 
Y7Q H331 H31 H 0 0 N N N N N N 8.357  70.688 -6.266 3.320  5.126  1.746  H331 Y7Q 67 
Y7Q H341 H32 H 0 0 N N N N N N 8.995  70.434 -3.887 3.643  2.944  0.651  H341 Y7Q 68 
Y7Q H361 H33 H 0 0 N N N N N N 6.937  80.658 -1.688 -7.018 -3.010 -0.274 H361 Y7Q 69 
Y7Q H362 H34 H 0 0 N N N N N N 8.363  79.894 -2.468 -6.229 -3.438 -1.811 H362 Y7Q 70 
Y7Q H363 H35 H 0 0 N N N N N N 7.094  78.869 -1.715 -5.273 -3.362 -0.311 H363 Y7Q 71 
Y7Q H371 H36 H 0 0 N N N N N N 10.012 81.107 -1.100 -6.740 -1.464 -3.046 H371 Y7Q 72 
Y7Q H101 H37 H 0 0 N N N N N N 5.618  76.603 -0.458 -3.170 -3.203 1.103  H101 Y7Q 73 
Y7Q H262 H39 H 0 0 N N N N N N 21.021 75.111 -1.510 11.254 -2.360 -2.712 H262 Y7Q 74 
Y7Q H1   H40 H 0 1 N N N N N N 19.921 74.146 -0.786 12.492 -2.326 -1.602 H1   Y7Q 75 
# 
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 
Y7Q C02 C01  SING N N 1  
Y7Q C03 C02  DOUB Y N 2  
Y7Q C04 C03  SING Y N 3  
Y7Q C05 C04  SING N N 4  
Y7Q C06 C04  DOUB Y N 5  
Y7Q O08 S07  DOUB N N 6  
Y7Q O09 S07  DOUB N N 7  
Y7Q N10 S07  SING N N 8  
Y7Q C11 N10  SING N N 9  
Y7Q C12 C11  DOUB Y N 10 
Y7Q C13 C12  SING Y N 11 
Y7Q C14 C13  DOUB Y N 12 
Y7Q C15 C14  SING Y N 13 
Y7Q C16 C15  DOUB Y N 14 
Y7Q N17 C15  SING Y N 15 
Y7Q C18 N17  DOUB Y N 16 
Y7Q C20 C19  SING N N 17 
Y7Q C21 C20  SING N N 18 
Y7Q C22 C21  SING N N 19 
Y7Q C23 C22  SING N N 20 
Y7Q C24 C23  SING N N 21 
Y7Q C25 C24  SING N N 22 
Y7Q N26 C25  SING N N 23 
Y7Q C19 C18  SING N N 24 
Y7Q N27 C18  SING Y N 25 
Y7Q C28 N27  SING N N 26 
Y7Q C29 C28  SING N N 27 
Y7Q C30 C29  DOUB Y N 28 
Y7Q C31 C30  SING Y N 29 
Y7Q C32 C31  DOUB Y N 30 
Y7Q C33 C32  SING Y N 31 
Y7Q C34 C33  DOUB Y N 32 
Y7Q S07 C06  SING N N 33 
Y7Q C35 C06  SING Y N 34 
Y7Q C36 C35  SING N N 35 
Y7Q C37 C35  DOUB Y N 36 
Y7Q C02 C37  SING Y N 37 
Y7Q C11 C16  SING Y N 38 
Y7Q C14 N27  SING Y N 39 
Y7Q C29 C34  SING Y N 40 
Y7Q C13 H131 SING N N 41 
Y7Q C20 H202 SING N N 42 
Y7Q C20 H201 SING N N 43 
Y7Q C21 H212 SING N N 44 
Y7Q C21 H211 SING N N 45 
Y7Q C22 H221 SING N N 46 
Y7Q C22 H222 SING N N 47 
Y7Q C24 H242 SING N N 48 
Y7Q C24 H241 SING N N 49 
Y7Q C28 H281 SING N N 50 
Y7Q C28 H282 SING N N 51 
Y7Q C01 H012 SING N N 52 
Y7Q C01 H013 SING N N 53 
Y7Q C01 H011 SING N N 54 
Y7Q C03 H031 SING N N 55 
Y7Q C05 H053 SING N N 56 
Y7Q C05 H051 SING N N 57 
Y7Q C05 H052 SING N N 58 
Y7Q C12 H121 SING N N 59 
Y7Q C16 H161 SING N N 60 
Y7Q C19 H192 SING N N 61 
Y7Q C19 H191 SING N N 62 
Y7Q C23 H232 SING N N 63 
Y7Q C23 H231 SING N N 64 
Y7Q C25 H252 SING N N 65 
Y7Q C25 H251 SING N N 66 
Y7Q C30 H301 SING N N 67 
Y7Q C31 H311 SING N N 68 
Y7Q C32 H321 SING N N 69 
Y7Q C33 H331 SING N N 70 
Y7Q C34 H341 SING N N 71 
Y7Q C36 H361 SING N N 72 
Y7Q C36 H362 SING N N 73 
Y7Q C36 H363 SING N N 74 
Y7Q C37 H371 SING N N 75 
Y7Q N10 H101 SING N N 76 
Y7Q N26 H262 SING N N 77 
Y7Q N26 H1   SING N N 78 
# 
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 
Y7Q InChI            InChI                1.06  "InChI=1S/C30H38N4O2S/c1-22-18-23(2)30(24(3)19-22)37(35,36)33-26-15-16-28-27(20-26)32-29(14-10-5-4-6-11-17-31)34(28)21-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-20,33H,4-6,10-11,14,17,21,31H2,1-3H3" 
Y7Q InChIKey         InChI                1.06  WNZAHNXQYIIBNB-UHFFFAOYSA-N                                                                                                                                                                        
Y7Q SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCN)nc3c2"                                                                                                                                  
Y7Q SMILES           CACTVS               3.385 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCN)nc3c2"                                                                                                                                  
Y7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCN)C"                                                                                                                                    
Y7Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCN)C"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           Y7Q 
_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-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-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 
Y7Q "Create component"   2023-11-28 PDBE 
Y7Q "Other modification" 2023-12-16 PDBE 
Y7Q "Initial release"    2025-06-11 RCSB 
# 
