data_IYO
# 
_chem_comp.id                                    IYO 
_chem_comp.name                                  "[9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H45 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                    2023-02-17 
_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                        681.819 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IYO 
_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        7ZJ0 
_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 
IYO N1  N1  N 0 1 N N N 13.090 -13.046 8.535  -10.548 -1.726 0.318  N1  IYO 1  
IYO C7  C1  C 0 1 N N N 11.687 -15.295 5.757  -8.094  1.013  -0.601 C7  IYO 2  
IYO C8  C2  C 0 1 N N N 12.163 -14.075 6.512  -8.859  0.043  0.302  C8  IYO 3  
IYO N2  N2  N 1 1 N N N 12.153 -16.811 -6.492 3.126   -5.715 0.874  N2  IYO 4  
IYO C9  C3  C 0 1 N N N 12.625 -14.317 7.944  -9.816  -0.797 -0.547 C9  IYO 5  
IYO O1  O1  O 0 1 N N N 15.617 -18.751 2.967  -2.840  4.441  0.910  O1  IYO 6  
IYO C1  C4  C 0 1 N N N 17.504 -18.138 1.653  -0.957  4.030  2.369  C1  IYO 7  
IYO O5  O2  O 0 1 N N N 21.193 -17.767 -6.018 3.876   1.022  -4.006 O5  IYO 8  
IYO C5  C5  C 0 1 N N N 12.453 -17.488 4.875  -6.373  2.823  -0.655 C5  IYO 9  
IYO C6  C6  C 0 1 N N N 12.503 -16.518 6.032  -7.138  1.853  0.248  C6  IYO 10 
IYO N3  N3  N 0 1 N N N 19.825 -11.252 -7.468 9.904   0.876  0.046  N3  IYO 11 
IYO C4  C7  C 0 1 N N N 13.683 -19.434 4.267  -4.713  4.552  -0.613 C4  IYO 12 
IYO O4  O3  O 0 1 N N N 14.491 -11.541 9.877  -12.343 -3.281 0.847  O4  IYO 13 
IYO C3  C8  C 0 1 N N N 14.242 -19.151 2.924  -3.797  5.331  0.332  C3  IYO 14 
IYO O3  O4  O 0 1 N N N 15.358 -13.741 9.231  -12.707 -1.444 -0.769 O3  IYO 15 
IYO C2  C9  C 0 1 N N N 16.132 -18.729 1.648  -1.930  5.072  1.814  C2  IYO 16 
IYO N   N4  N 0 1 N N N 18.065 -18.211 0.307  -0.125  3.511  1.281  N   IYO 17 
IYO C   C10 C 0 1 N N N 17.870 -17.218 -0.565 0.811   2.575  1.535  C   IYO 18 
IYO O   O5  O 0 1 N N N 17.268 -16.185 -0.291 0.965   2.162  2.668  O   IYO 19 
IYO C10 C11 C 0 1 N N N 13.624 -13.628 11.137 -11.293 -3.553 -1.590 C10 IYO 20 
IYO C11 C12 C 0 1 Y N N 18.449 -17.393 -1.927 1.652   2.051  0.436  C11 IYO 21 
IYO C12 C13 C 0 1 Y N N 19.614 -18.087 -2.213 1.475   2.527  -0.865 C12 IYO 22 
IYO C13 C14 C 0 1 Y N N 20.094 -18.147 -3.507 2.254   2.044  -1.897 C13 IYO 23 
IYO C14 C15 C 0 1 Y N N 19.365 -17.606 -4.555 3.225   1.077  -1.647 C14 IYO 24 
IYO C15 C16 C 0 1 N N N 19.938 -17.841 -5.929 4.055   0.556  -2.754 C15 IYO 25 
IYO C16 C17 C 0 1 Y N N 18.210 -16.841 -4.271 3.410   0.591  -0.336 C16 IYO 26 
IYO C17 C18 C 0 1 N N N 17.521 -15.979 -5.282 4.435   -0.433 -0.064 C17 IYO 27 
IYO C18 C19 C 0 1 N N N 16.182 -16.186 -5.568 4.080   -1.773 0.173  C18 IYO 28 
IYO C19 C20 C 0 1 N N N 15.492 -17.282 -5.059 2.726   -2.172 0.154  C19 IYO 29 
IYO C20 C21 C 0 1 N N N 14.149 -17.477 -5.343 2.400   -3.465 0.383  C20 IYO 30 
IYO C21 C22 C 0 1 N N N 13.470 -16.592 -6.171 3.449   -4.447 0.649  C21 IYO 31 
IYO C22 C23 C 0 1 N N N 11.473 -17.979 -5.967 1.717   -6.104 0.984  C22 IYO 32 
IYO C23 C24 C 0 1 N N N 11.466 -15.893 -7.378 4.177   -6.726 1.012  C23 IYO 33 
IYO C24 C25 C 0 1 N N N 14.144 -15.483 -6.667 4.803   -4.053 0.668  C24 IYO 34 
IYO C25 C26 C 0 1 N N N 15.475 -15.275 -6.355 5.136   -2.750 0.438  C25 IYO 35 
IYO C26 C27 C 0 1 Y N N 18.187 -14.769 -5.836 5.862   -0.089 -0.036 C26 IYO 36 
IYO C27 C28 C 0 1 Y N N 19.526 -14.439 -5.648 6.277   1.229  -0.269 C27 IYO 37 
IYO C28 C29 C 0 1 Y N N 20.068 -13.277 -6.177 7.604   1.539  -0.241 C28 IYO 38 
IYO C29 C30 C 0 1 Y N N 17.403 -13.885 -6.586 6.812   -1.094 0.228  C29 IYO 39 
IYO C30 C31 C 0 1 Y N N 17.933 -12.720 -7.113 8.159   -0.762 0.252  C30 IYO 40 
IYO C31 C32 C 0 1 Y N N 19.285 -12.398 -6.921 8.553   0.548  0.020  C31 IYO 41 
IYO C32 C33 C 0 1 N N N 21.235 -10.935 -7.314 10.904  -0.159 0.317  C32 IYO 42 
IYO C33 C34 C 0 1 N N N 18.955 -10.148 -7.839 10.327  2.257  -0.199 C33 IYO 43 
IYO C34 C35 C 0 1 Y N N 17.767 -16.747 -2.951 2.623   1.088  0.702  C34 IYO 44 
IYO O2  O6  O 0 1 N N N 13.652 -18.229 5.011  -5.480  3.608  0.138  O2  IYO 45 
IYO O6  O7  O 0 1 N N N 19.211 -17.749 -6.918 4.897   -0.290 -2.535 O6  IYO 46 
IYO O7  O8  O 0 1 N N N 16.056 -14.119 -6.838 6.431   -2.369 0.456  O7  IYO 47 
IYO S   S1  S 0 1 N N N 14.250 -12.933 9.654  -11.901 -2.493 -0.249 S   IYO 48 
IYO H1  H1  H 0 1 N N N 13.402 -12.489 7.765  -10.237 -1.895 1.221  H1  IYO 49 
IYO H2  H2  H 0 1 N N N 11.734 -15.079 4.679  -7.525  0.450  -1.340 H2  IYO 50 
IYO H3  H3  H 0 1 N N N 10.645 -15.499 6.045  -8.801  1.669  -1.109 H3  IYO 51 
IYO H4  H4  H 0 1 N N N 13.006 -13.641 5.954  -8.153  -0.613 0.811  H4  IYO 52 
IYO H5  H5  H 0 1 N N N 11.334 -13.353 6.543  -9.428  0.606  1.041  H5  IYO 53 
IYO H6  H6  H 0 1 N N N 11.787 -14.712 8.537  -9.246  -1.361 -1.286 H6  IYO 54 
IYO H7  H7  H 0 1 N N N 13.450 -15.045 7.945  -10.522 -0.141 -1.055 H7  IYO 55 
IYO H8  H8  H 0 1 N N N 18.144 -18.700 2.349  -0.321  4.492  3.124  H8  IYO 56 
IYO H9  H9  H 0 1 N N N 17.450 -17.087 1.972  -1.519  3.211  2.818  H9  IYO 57 
IYO H10 H10 H 0 1 N N N 21.439 -17.637 -6.926 4.443   0.651  -4.696 H10 IYO 58 
IYO H11 H11 H 0 1 N N N 12.429 -16.953 3.914  -5.804  2.260  -1.394 H11 IYO 59 
IYO H12 H12 H 0 1 N N N 11.574 -18.145 4.951  -7.079  3.480  -1.163 H12 IYO 60 
IYO H13 H13 H 0 1 N N N 12.111 -17.014 6.932  -7.707  2.417  0.987  H13 IYO 61 
IYO H14 H14 H 0 1 N N N 13.548 -16.220 6.203  -6.431  1.197  0.757  H14 IYO 62 
IYO H15 H15 H 0 1 N N N 12.663 -19.833 4.166  -5.385  5.244  -1.121 H15 IYO 63 
IYO H16 H16 H 0 1 N N N 14.316 -20.171 4.783  -4.109  4.024  -1.351 H16 IYO 64 
IYO H17 H17 H 0 1 N N N 13.655 -18.343 2.462  -4.393  5.786  1.123  H17 IYO 65 
IYO H18 H18 H 0 1 N N N 14.160 -20.060 2.311  -3.277  6.110  -0.226 H18 IYO 66 
IYO H19 H19 H 0 1 N N N 15.474 -18.121 1.009  -1.372  5.846  1.287  H19 IYO 67 
IYO H20 H20 H 0 1 N N N 16.178 -19.756 1.256  -2.488  5.522  2.635  H20 IYO 68 
IYO H21 H21 H 0 1 N N N 18.600 -19.011 0.036  -0.247  3.841  0.377  H21 IYO 69 
IYO H22 H22 H 0 1 N N N 14.391 -13.567 11.923 -10.562 -4.257 -1.193 H22 IYO 70 
IYO H23 H23 H 0 1 N N N 12.730 -13.071 11.454 -12.127 -4.102 -2.027 H23 IYO 71 
IYO H24 H24 H 0 1 N N N 13.358 -14.681 10.965 -10.824 -2.935 -2.356 H24 IYO 72 
IYO H25 H25 H 0 1 N N N 20.150 -18.584 -1.419 0.723   3.277  -1.065 H25 IYO 73 
IYO H26 H26 H 0 1 N N N 21.045 -18.619 -3.704 2.111   2.417  -2.900 H26 IYO 74 
IYO H27 H27 H 0 1 N N N 16.011 -17.992 -4.433 1.951   -1.445 -0.042 H27 IYO 75 
IYO H28 H28 H 0 1 N N N 13.628 -18.322 -4.918 1.364   -3.770 0.369  H28 IYO 76 
IYO H29 H29 H 0 1 N N N 12.160 -18.544 -5.320 1.336   -6.372 -0.001 H29 IYO 77 
IYO H30 H30 H 0 1 N N N 10.597 -17.661 -5.383 1.628   -6.960 1.654  H30 IYO 78 
IYO H31 H31 H 0 1 N N N 11.146 -18.618 -6.800 1.140   -5.269 1.383  H31 IYO 79 
IYO H32 H32 H 0 1 N N N 10.427 -16.227 -7.519 4.769   -6.515 1.903  H32 IYO 80 
IYO H33 H33 H 0 1 N N N 11.470 -14.885 -6.937 3.724   -7.712 1.103  H33 IYO 81 
IYO H34 H34 H 0 1 N N N 11.979 -15.870 -8.351 4.822   -6.702 0.133  H34 IYO 82 
IYO H35 H35 H 0 1 N N N 13.625 -14.779 -7.300 5.576   -4.781 0.865  H35 IYO 83 
IYO H36 H36 H 0 1 N N N 20.158 -15.103 -5.077 5.547   1.998  -0.471 H36 IYO 84 
IYO H37 H37 H 0 1 N N N 21.111 -13.051 -6.010 7.923   2.555  -0.421 H37 IYO 85 
IYO H38 H38 H 0 1 N N N 17.299 -12.052 -7.678 8.899   -1.522 0.453  H38 IYO 86 
IYO H39 H39 H 0 1 N N N 21.787 -11.844 -7.034 11.220  -0.615 -0.621 H39 IYO 87 
IYO H40 H40 H 0 1 N N N 21.629 -10.545 -8.264 11.766  0.289  0.812  H40 IYO 88 
IYO H41 H41 H 0 1 N N N 21.356 -10.176 -6.527 10.471  -0.922 0.964  H41 IYO 89 
IYO H42 H42 H 0 1 N N N 17.920 -10.509 -7.925 10.499  2.401  -1.265 H42 IYO 90 
IYO H43 H43 H 0 1 N N N 19.007 -9.365  -7.068 9.548   2.941  0.139  H43 IYO 91 
IYO H44 H44 H 0 1 N N N 19.280 -9.734  -8.805 11.248  2.457  0.348  H44 IYO 92 
IYO H45 H45 H 0 1 N N N 16.885 -16.166 -2.723 2.759   0.721  1.708  H45 IYO 93 
# 
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 
IYO C33 N3  SING N N 1  
IYO N3  C32 SING N N 2  
IYO N3  C31 SING N N 3  
IYO C23 N2  SING N N 4  
IYO C30 C31 DOUB Y N 5  
IYO C30 C29 SING Y N 6  
IYO C31 C28 SING Y N 7  
IYO O6  C15 DOUB N N 8  
IYO O7  C29 SING N N 9  
IYO O7  C25 SING N N 10 
IYO C24 C25 DOUB N N 11 
IYO C24 C21 SING N N 12 
IYO C29 C26 DOUB Y N 13 
IYO N2  C21 DOUB N N 14 
IYO N2  C22 SING N N 15 
IYO C25 C18 SING N N 16 
IYO C28 C27 DOUB Y N 17 
IYO C21 C20 SING N N 18 
IYO O5  C15 SING N N 19 
IYO C15 C14 SING N N 20 
IYO C26 C27 SING Y N 21 
IYO C26 C17 SING N N 22 
IYO C18 C17 DOUB N N 23 
IYO C18 C19 SING N N 24 
IYO C20 C19 DOUB N N 25 
IYO C17 C16 SING N N 26 
IYO C14 C16 DOUB Y N 27 
IYO C14 C13 SING Y N 28 
IYO C16 C34 SING Y N 29 
IYO C13 C12 DOUB Y N 30 
IYO C34 C11 DOUB Y N 31 
IYO C12 C11 SING Y N 32 
IYO C11 C   SING N N 33 
IYO C   O   DOUB N N 34 
IYO C   N   SING N N 35 
IYO N   C1  SING N N 36 
IYO C2  C1  SING N N 37 
IYO C2  O1  SING N N 38 
IYO C3  O1  SING N N 39 
IYO C3  C4  SING N N 40 
IYO C4  O2  SING N N 41 
IYO C5  O2  SING N N 42 
IYO C5  C6  SING N N 43 
IYO C7  C6  SING N N 44 
IYO C7  C8  SING N N 45 
IYO C8  C9  SING N N 46 
IYO C9  N1  SING N N 47 
IYO N1  S   SING N N 48 
IYO O3  S   DOUB N N 49 
IYO S   O4  DOUB N N 50 
IYO S   C10 SING N N 51 
IYO N1  H1  SING N N 52 
IYO C7  H2  SING N N 53 
IYO C7  H3  SING N N 54 
IYO C8  H4  SING N N 55 
IYO C8  H5  SING N N 56 
IYO C9  H6  SING N N 57 
IYO C9  H7  SING N N 58 
IYO C1  H8  SING N N 59 
IYO C1  H9  SING N N 60 
IYO O5  H10 SING N N 61 
IYO C5  H11 SING N N 62 
IYO C5  H12 SING N N 63 
IYO C6  H13 SING N N 64 
IYO C6  H14 SING N N 65 
IYO C4  H15 SING N N 66 
IYO C4  H16 SING N N 67 
IYO C3  H17 SING N N 68 
IYO C3  H18 SING N N 69 
IYO C2  H19 SING N N 70 
IYO C2  H20 SING N N 71 
IYO N   H21 SING N N 72 
IYO C10 H22 SING N N 73 
IYO C10 H23 SING N N 74 
IYO C10 H24 SING N N 75 
IYO C12 H25 SING N N 76 
IYO C13 H26 SING N N 77 
IYO C19 H27 SING N N 78 
IYO C20 H28 SING N N 79 
IYO C22 H29 SING N N 80 
IYO C22 H30 SING N N 81 
IYO C22 H31 SING N N 82 
IYO C23 H32 SING N N 83 
IYO C23 H33 SING N N 84 
IYO C23 H34 SING N N 85 
IYO C24 H35 SING N N 86 
IYO C27 H36 SING N N 87 
IYO C28 H37 SING N N 88 
IYO C30 H38 SING N N 89 
IYO C32 H39 SING N N 90 
IYO C32 H40 SING N N 91 
IYO C32 H41 SING N N 92 
IYO C33 H42 SING N N 93 
IYO C33 H43 SING N N 94 
IYO C33 H44 SING N N 95 
IYO C34 H45 SING N N 96 
# 
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 
IYO InChI            InChI                1.06  "InChI=1S/C35H44N4O8S/c1-38(2)25-10-13-28-31(22-25)47-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)36-16-18-46-20-19-45-17-8-6-7-15-37-48(5,43)44/h9-14,21-23,37H,6-8,15-20H2,1-5H3,(H-,36,40,41,42)/p+1" 
IYO InChIKey         InChI                1.06  AKUULRQTVFOLNZ-UHFFFAOYSA-O                                                                                                                                                                                                       
IYO SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[N+](C)C)c1"                                                                                                                                         
IYO SMILES           CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[N+](C)C)c1"                                                                                                                                         
IYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O)(=O)C"                                                                                                                                           
IYO SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O)(=O)C"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           IYO 
_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-[5-(methylsulfonylamino)pentoxy]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 
IYO "Create component"  2022-04-20 PDBE 
IYO "Modify descriptor" 2022-08-22 RCSB 
IYO "Initial release"   2023-02-22 RCSB 
# 
