data_IYU
# 
_chem_comp.id                                    IYU 
_chem_comp.name                                  "[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H43 N4 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-04-20 
_chem_comp.pdbx_modified_date                    2023-04-14 
_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                        667.792 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IYU 
_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        7ZIX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
IYU N1  N1  N 0 1 N N N 24.094 -3.019 4.159  -10.102 -1.255 -0.825 N1  IYU 1  
IYU C7  C1  C 0 1 N N N 23.464 -0.708 3.606  -8.498  0.591  -0.834 C7  IYU 2  
IYU C8  C2  C 0 1 N N N 23.828 -2.076 3.066  -9.239  -0.434 0.027  C8  IYU 3  
IYU N2  N2  N 1 1 N N N 31.406 11.046 11.373 2.940   -5.699 0.701  N2  IYU 4  
IYU C9  C3  C 0 1 N N N 24.743 -5.290 2.811  -11.845 -2.144 1.100  C9  IYU 5  
IYU O1  O1  O 0 1 N N N 26.546 4.092  0.894  -3.428  4.198  0.877  O1  IYU 6  
IYU C1  C4  C 0 1 N N N 28.567 4.667  2.026  -1.560  3.829  2.365  C1  IYU 7  
IYU O5  O2  O 0 1 N N N 30.374 12.491 5.595  3.538   1.205  -3.972 O5  IYU 8  
IYU C5  C5  C 0 1 N N N 24.409 0.685  1.718  -6.855  2.473  -0.805 C5  IYU 9  
IYU C6  C6  C 0 1 N N N 23.187 0.320  2.519  -7.596  1.448  0.056  C6  IYU 10 
IYU N3  N3  N 0 1 N N N 23.368 12.088 6.435  9.470   1.170  0.213  N3  IYU 11 
IYU C4  C7  C 0 1 N N N 24.544 2.816  0.651  -5.272  4.268  -0.684 C4  IYU 12 
IYU O4  O3  O 0 1 N N N 26.413 -3.442 3.489  -11.492 -3.188 -1.329 O4  IYU 13 
IYU C3  C8  C 0 1 N N N 25.952 2.830  1.154  -4.410  5.061  0.301  C3  IYU 14 
IYU O3  O4  O 0 1 N N N 25.377 -4.792 5.266  -9.621  -3.369 0.280  O3  IYU 15 
IYU C2  C9  C 0 1 N N N 27.064 4.724  2.052  -2.565  4.843  1.816  C2  IYU 16 
IYU N   N4  N 0 1 N N N 29.170 5.919  2.463  -0.684  3.374  1.283  N   IYU 17 
IYU C   C10 C 0 1 N N N 28.982 6.413  3.688  0.286   2.472  1.535  C   IYU 18 
IYU O   O5  O 0 1 N N N 28.380 5.796  4.562  0.433   2.036  2.660  O   IYU 19 
IYU C10 C11 C 0 1 Y N N 29.520 7.782  3.954  1.171   2.013  0.441  C10 IYU 20 
IYU C11 C12 C 0 1 Y N N 30.544 8.354  3.213  1.004   2.519  -0.850 C11 IYU 21 
IYU C12 C13 C 0 1 Y N N 30.989 9.632  3.499  1.826   2.097  -1.876 C12 IYU 22 
IYU C13 C14 C 0 1 Y N N 30.416 10.371 4.534  2.828   1.161  -1.630 C13 IYU 23 
IYU C14 C15 C 0 1 N N N 30.981 11.748 4.784  3.706   0.711  -2.730 C14 IYU 24 
IYU C15 C16 C 0 1 Y N N 29.389 9.792  5.304  3.003   0.646  -0.330 C15 IYU 25 
IYU C16 C17 C 0 1 N N N 28.778 10.462 6.484  4.061   -0.345 -0.062 C16 IYU 26 
IYU C17 C18 C 0 1 N N N 29.464 10.605 7.687  3.754   -1.705 0.129  C17 IYU 27 
IYU C18 C19 C 0 1 N N N 30.791 10.227 7.847  2.417   -2.155 0.068  C18 IYU 28 
IYU C19 C20 C 0 1 N N N 31.437 10.366 9.063  2.137   -3.465 0.254  C19 IYU 29 
IYU C20 C21 C 0 1 N N N 30.769 10.895 10.169 3.217   -4.413 0.518  C20 IYU 30 
IYU C21 C22 C 0 1 N N N 32.804 10.678 11.516 1.552   -6.164 0.638  C21 IYU 31 
IYU C22 C23 C 0 1 N N N 30.646 11.016 12.611 4.021   -6.651 0.965  C22 IYU 32 
IYU C23 C24 C 0 1 N N N 29.435 11.278 10.013 4.554   -3.967 0.580  C23 IYU 33 
IYU C24 C25 C 0 1 N N N 28.801 11.134 8.796  4.841   -2.647 0.392  C24 IYU 34 
IYU C25 C26 C 0 1 Y N N 27.375 10.887 6.403  5.472   0.052  0.009  C25 IYU 35 
IYU C26 C27 C 0 1 Y N N 26.589 10.788 5.259  5.840   1.392  -0.177 C26 IYU 36 
IYU C27 C28 C 0 1 Y N N 25.263 11.184 5.268  7.153   1.752  -0.109 C27 IYU 37 
IYU C28 C29 C 0 1 Y N N 26.783 11.404 7.552  6.455   -0.922 0.267  C28 IYU 38 
IYU C29 C30 C 0 1 Y N N 25.464 11.806 7.573  7.786   -0.539 0.333  C29 IYU 39 
IYU C30 C31 C 0 1 Y N N 24.676 11.700 6.424  8.135   0.791  0.146  C30 IYU 40 
IYU C31 C32 C 0 1 N N N 22.553 11.972 5.237  10.515  0.153  0.354  C31 IYU 41 
IYU C32 C33 C 0 1 N N N 22.651 12.209 7.691  9.834   2.588  0.143  C32 IYU 42 
IYU C33 C34 C 0 1 Y N N 28.951 8.504  4.996  2.173   1.081  0.703  C33 IYU 43 
IYU O2  O6  O 0 1 N N N 24.029 1.489  0.609  -6.013  3.274  0.026  O2  IYU 44 
IYU O6  O7  O 0 1 N N N 31.980 12.106 4.121  4.580   -0.105 -2.514 O6  IYU 45 
IYU O7  O8  O 0 1 N N N 27.476 11.531 8.742  6.120   -2.217 0.449  O7  IYU 46 
IYU S   S1  S 0 1 N N N 25.268 -4.123 4.007  -10.741 -2.667 -0.241 S   IYU 47 
IYU H1  H1  H 0 1 N N N 24.316 -2.471 4.966  -10.303 -0.970 -1.730 H1  IYU 48 
IYU H2  H2  H 0 1 N N N 24.298 -0.345 4.224  -7.890  0.071  -1.574 H2  IYU 49 
IYU H3  H3  H 0 1 N N N 22.563 -0.808 4.228  -9.221  1.230  -1.341 H3  IYU 50 
IYU H4  H4  H 0 1 N N N 22.994 -2.456 2.458  -9.847  0.086  0.767  H4  IYU 51 
IYU H5  H5  H 0 1 N N N 24.728 -1.988 2.440  -8.516  -1.073 0.534  H5  IYU 52 
IYU H6  H6  H 0 1 N N N 23.861 -5.829 3.186  -12.314 -3.020 1.547  H6  IYU 53 
IYU H7  H7  H 0 1 N N N 24.484 -4.768 1.878  -11.269 -1.613 1.859  H7  IYU 54 
IYU H8  H8  H 0 1 N N N 25.555 -6.006 2.617  -12.614 -1.483 0.701  H8  IYU 55 
IYU H9  H9  H 0 1 N N N 28.903 3.860  2.693  -0.961  4.298  3.146  H9  IYU 56 
IYU H10 H10 H 0 1 N N N 28.896 4.454  0.998  -2.096  2.976  2.782  H10 IYU 57 
IYU H11 H11 H 0 1 N N N 30.791 13.344 5.617  4.137   0.880  -4.659 H11 IYU 58 
IYU H12 H12 H 0 1 N N N 24.897 -0.232 1.356  -6.247  1.954  -1.546 H12 IYU 59 
IYU H13 H13 H 0 1 N N N 25.110 1.246  2.354  -7.578  3.112  -1.312 H13 IYU 60 
IYU H14 H14 H 0 1 N N N 22.795 1.232  2.993  -8.205  1.968  0.796  H14 IYU 61 
IYU H15 H15 H 0 1 N N N 22.431 -0.091 1.834  -6.873  0.809  0.563  H15 IYU 62 
IYU H16 H16 H 0 1 N N N 24.520 3.243  -0.362 -5.962  4.944  -1.188 H16 IYU 63 
IYU H17 H17 H 0 1 N N N 23.917 3.424  1.320  -4.631  3.786  -1.421 H17 IYU 64 
IYU H18 H18 H 0 1 N N N 25.954 2.643  2.238  -5.041  5.470  1.089  H18 IYU 65 
IYU H19 H19 H 0 1 N N N 26.529 2.044  0.645  -3.913  5.876  -0.226 H19 IYU 66 
IYU H20 H20 H 0 1 N N N 26.737 5.774  2.073  -2.030  5.653  1.321  H20 IYU 67 
IYU H21 H21 H 0 1 N N N 26.693 4.206  2.949  -3.159  5.247  2.636  H21 IYU 68 
IYU H22 H22 H 0 1 N N N 29.746 6.426  1.822  -0.801  3.722  0.385  H22 IYU 69 
IYU H23 H23 H 0 1 N N N 30.997 7.797  2.406  0.229   3.244  -1.047 H23 IYU 70 
IYU H24 H24 H 0 1 N N N 31.789 10.062 2.915  1.691   2.493  -2.872 H24 IYU 71 
IYU H25 H25 H 0 1 N N N 31.329 9.816  7.006  1.619   -1.453 -0.126 H25 IYU 72 
IYU H26 H26 H 0 1 N N N 32.469 10.062 9.157  1.115   -3.810 0.208  H26 IYU 73 
IYU H27 H27 H 0 1 N N N 33.131 10.871 12.548 1.522   -7.240 0.811  H27 IYU 74 
IYU H28 H28 H 0 1 N N N 32.927 9.609  11.287 0.964   -5.656 1.402  H28 IYU 75 
IYU H29 H29 H 0 1 N N N 33.413 11.275 10.821 1.139   -5.943 -0.346 H29 IYU 76 
IYU H30 H30 H 0 1 N N N 31.327 11.153 13.464 4.390   -7.053 0.021  H30 IYU 77 
IYU H31 H31 H 0 1 N N N 29.901 11.825 12.603 4.832   -6.144 1.487  H31 IYU 78 
IYU H32 H32 H 0 1 N N N 30.134 10.047 12.703 3.644   -7.466 1.584  H32 IYU 79 
IYU H33 H33 H 0 1 N N N 28.895 11.691 10.852 5.351   -4.671 0.775  H33 IYU 80 
IYU H34 H34 H 0 1 N N N 27.021 10.396 4.350  5.085   2.138  -0.375 H34 IYU 81 
IYU H35 H35 H 0 1 N N N 24.674 11.092 4.367  7.436   2.784  -0.253 H35 IYU 82 
IYU H36 H36 H 0 1 N N N 25.038 12.205 8.482  8.552   -1.275 0.530  H36 IYU 83 
IYU H37 H37 H 0 1 N N N 21.536 12.334 5.448  10.703  -0.031 1.411  H37 IYU 84 
IYU H38 H38 H 0 1 N N N 22.997 12.576 4.432  10.188  -0.772 -0.123 H38 IYU 85 
IYU H39 H39 H 0 1 N N N 22.509 10.918 4.924  11.430  0.503  -0.123 H39 IYU 86 
IYU H40 H40 H 0 1 N N N 23.371 12.289 8.519  8.941   3.183  -0.050 H40 IYU 87 
IYU H41 H41 H 0 1 N N N 22.019 13.109 7.667  10.278  2.896  1.089  H41 IYU 88 
IYU H42 H42 H 0 1 N N N 22.019 11.321 7.840  10.552  2.739  -0.663 H42 IYU 89 
IYU H43 H43 H 0 1 N N N 28.156 8.060  5.577  2.303   0.694  1.702  H43 IYU 90 
# 
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 
IYU O2  C4  SING N N 1  
IYU O2  C5  SING N N 2  
IYU C4  C3  SING N N 3  
IYU O1  C3  SING N N 4  
IYU O1  C2  SING N N 5  
IYU C5  C6  SING N N 6  
IYU C1  C2  SING N N 7  
IYU C1  N   SING N N 8  
IYU N   C   SING N N 9  
IYU C6  C7  SING N N 10 
IYU C9  S   SING N N 11 
IYU C8  C7  SING N N 12 
IYU C8  N1  SING N N 13 
IYU C11 C12 DOUB Y N 14 
IYU C11 C10 SING Y N 15 
IYU O4  S   DOUB N N 16 
IYU C12 C13 SING Y N 17 
IYU C   C10 SING N N 18 
IYU C   O   DOUB N N 19 
IYU C10 C33 DOUB Y N 20 
IYU S   N1  SING N N 21 
IYU S   O3  DOUB N N 22 
IYU O6  C14 DOUB N N 23 
IYU C13 C14 SING N N 24 
IYU C13 C15 DOUB Y N 25 
IYU C14 O5  SING N N 26 
IYU C33 C15 SING Y N 27 
IYU C31 N3  SING N N 28 
IYU C26 C27 DOUB Y N 29 
IYU C26 C25 SING Y N 30 
IYU C27 C30 SING Y N 31 
IYU C15 C16 SING N N 32 
IYU C25 C16 SING N N 33 
IYU C25 C28 DOUB Y N 34 
IYU C30 N3  SING N N 35 
IYU C30 C29 DOUB Y N 36 
IYU N3  C32 SING N N 37 
IYU C16 C17 DOUB N N 38 
IYU C28 C29 SING Y N 39 
IYU C28 O7  SING N N 40 
IYU C17 C18 SING N N 41 
IYU C17 C24 SING N N 42 
IYU C18 C19 DOUB N N 43 
IYU O7  C24 SING N N 44 
IYU C24 C23 DOUB N N 45 
IYU C19 C20 SING N N 46 
IYU C23 C20 SING N N 47 
IYU C20 N2  DOUB N N 48 
IYU N2  C21 SING N N 49 
IYU N2  C22 SING N N 50 
IYU N1  H1  SING N N 51 
IYU C7  H2  SING N N 52 
IYU C7  H3  SING N N 53 
IYU C8  H4  SING N N 54 
IYU C8  H5  SING N N 55 
IYU C9  H6  SING N N 56 
IYU C9  H7  SING N N 57 
IYU C9  H8  SING N N 58 
IYU C1  H9  SING N N 59 
IYU C1  H10 SING N N 60 
IYU O5  H11 SING N N 61 
IYU C5  H12 SING N N 62 
IYU C5  H13 SING N N 63 
IYU C6  H14 SING N N 64 
IYU C6  H15 SING N N 65 
IYU C4  H16 SING N N 66 
IYU C4  H17 SING N N 67 
IYU C3  H18 SING N N 68 
IYU C3  H19 SING N N 69 
IYU C2  H20 SING N N 70 
IYU C2  H21 SING N N 71 
IYU N   H22 SING N N 72 
IYU C11 H23 SING N N 73 
IYU C12 H24 SING N N 74 
IYU C18 H25 SING N N 75 
IYU C19 H26 SING N N 76 
IYU C21 H27 SING N N 77 
IYU C21 H28 SING N N 78 
IYU C21 H29 SING N N 79 
IYU C22 H30 SING N N 80 
IYU C22 H31 SING N N 81 
IYU C22 H32 SING N N 82 
IYU C23 H33 SING N N 83 
IYU C26 H34 SING N N 84 
IYU C27 H35 SING N N 85 
IYU C29 H36 SING N N 86 
IYU C31 H37 SING N N 87 
IYU C31 H38 SING N N 88 
IYU C31 H39 SING N N 89 
IYU C32 H40 SING N N 90 
IYU C32 H41 SING N N 91 
IYU C32 H42 SING N N 92 
IYU C33 H43 SING N N 93 
# 
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 
IYU InChI            InChI                1.06  "InChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1" 
IYU InChIKey         InChI                1.06  DSUCSFUEKBFNJW-UHFFFAOYSA-O                                                                                                                                                                                                    
IYU SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1"                                                                                                                                       
IYU SMILES           CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1"                                                                                                                                       
IYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C"                                                                                                                                         
IYU SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           IYU 
_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        "[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IYU "Create component"  2022-04-20 PDBE 
IYU "Modify descriptor" 2022-08-22 RCSB 
IYU "Initial release"   2023-04-19 RCSB 
# 
