data_IYE
# 
_chem_comp.id                                    IYE 
_chem_comp.name                                  "[9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)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 H40 F3 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                        721.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IYE 
_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        7ZIW 
_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 
IYE N1  N1  N 0 1 N N N 12.297 -14.603 8.509  -9.214  -0.674 -1.190 N1  IYE 1  
IYE C7  C1  C 0 1 N N N 12.124 -15.637 6.286  -7.531  1.099  -1.106 C7  IYE 2  
IYE C8  C2  C 0 1 N N N 12.136 -15.866 7.781  -8.337  0.084  -0.293 C8  IYE 3  
IYE N2  N2  N 1 1 N N N 19.580 -11.945 -8.008 3.609   -5.727 0.539  N2  IYE 4  
IYE C9  C3  C 0 1 N N N 14.428 -15.141 10.118 -11.034 -1.549 0.668  C9  IYE 5  
IYE O1  O1  O 0 1 N N N 15.156 -18.913 2.428  -2.354  4.428  0.833  O1  IYE 6  
IYE C1  C4  C 0 1 N N N 17.156 -18.757 1.134  -0.542  3.935  2.355  C1  IYE 7  
IYE O5  O2  O 0 1 N N N 18.869 -18.052 -7.462 5.538   -0.133 -2.489 O5  IYE 8  
IYE C5  C5  C 0 1 N N N 13.134 -17.716 5.265  -5.809  2.905  -0.982 C5  IYE 9  
IYE C6  C6  C 0 1 N N N 11.882 -16.904 5.488  -6.615  1.890  -0.169 C6  IYE 10 
IYE N3  N3  N 0 1 N N N 11.772 -17.260 -7.173 10.417  0.884  0.383  N3  IYE 11 
IYE C4  C7  C 0 1 N N N 13.865 -19.738 4.254  -4.152  4.624  -0.769 C4  IYE 12 
IYE O4  O3  O 0 1 N N N 13.551 -12.771 9.583  -10.668 -2.531 -1.786 O4  IYE 13 
IYE C3  C8  C 0 1 N N N 14.219 -19.908 2.811  -3.282  5.350  0.259  C3  IYE 14 
IYE O3  O4  O 0 1 N N N 14.588 -14.097 7.763  -8.844  -2.839 -0.143 O3  IYE 15 
IYE C2  C9  C 0 1 N N N 15.701 -19.133 1.135  -1.488  5.008  1.811  C2  IYE 16 
IYE N   N4  N 0 1 N N N 17.715 -18.768 -0.211 0.341   3.473  1.281  N   IYE 17 
IYE C   C10 C 0 1 N N N 17.431 -17.803 -1.089 1.263   2.522  1.530  C   IYE 18 
IYE O   O5  O 0 1 N N N 16.707 -16.850 -0.806 1.363   2.049  2.645  O   IYE 19 
IYE C10 C11 C 0 1 Y N N 18.017 -17.936 -2.458 2.156   2.055  0.445  C10 IYE 20 
IYE C11 C12 C 0 1 Y N N 19.110 -18.742 -2.746 2.040   2.601  -0.836 C11 IYE 21 
IYE C12 C13 C 0 1 Y N N 19.569 -18.866 -4.045 2.867   2.171  -1.853 C12 IYE 22 
IYE C13 C14 C 0 1 Y N N 18.941 -18.193 -5.092 3.825   1.189  -1.609 C13 IYE 23 
IYE C14 C15 C 0 1 N N N 19.516 -18.435 -6.466 4.707   0.726  -2.702 C14 IYE 24 
IYE C15 C16 C 0 1 Y N N 17.857 -17.340 -4.806 3.948   0.634  -0.319 C15 IYE 25 
IYE C16 C17 C 0 1 N N N 17.199 -16.479 -5.823 4.960   -0.405 -0.053 C16 IYE 26 
IYE C17 C18 C 0 1 N N N 17.820 -15.357 -6.353 4.594   -1.755 0.095  C17 IYE 27 
IYE C18 C19 C 0 1 N N N 19.158 -15.064 -6.132 3.243   -2.149 -0.009 C18 IYE 28 
IYE C19 C20 C 0 1 N N N 19.746 -13.934 -6.674 2.906   -3.451 0.135  C19 IYE 29 
IYE C20 C21 C 0 1 N N N 19.002 -13.050 -7.458 3.941   -4.450 0.398  C20 IYE 30 
IYE C21 C22 C 0 1 N N N 20.992 -11.672 -7.806 2.205   -6.134 0.431  C21 IYE 31 
IYE C22 C23 C 0 1 N N N 18.759 -10.831 -8.451 4.644   -6.729 0.802  C22 IYE 32 
IYE C23 C24 C 0 1 N N N 17.656 -13.341 -7.685 5.293   -4.060 0.502  C23 IYE 33 
IYE C24 C25 C 0 1 N N N 17.084 -14.475 -7.149 5.636   -2.747 0.357  C24 IYE 34 
IYE C25 C26 C 0 1 Y N N 15.794 -16.742 -6.151 6.383   -0.067 0.060  C25 IYE 35 
IYE C26 C27 C 0 1 Y N N 15.076 -17.843 -5.694 6.809   1.261  -0.083 C26 IYE 36 
IYE C27 C28 C 0 1 Y N N 13.746 -18.015 -6.032 8.133   1.566  0.025  C27 IYE 37 
IYE C28 C29 C 0 1 Y N N 15.129 -15.824 -6.961 7.320   -1.087 0.315  C28 IYE 38 
IYE C29 C30 C 0 1 Y N N 13.803 -15.986 -7.308 8.664   -0.759 0.420  C29 IYE 39 
IYE C30 C31 C 0 1 Y N N 13.085 -17.091 -6.845 9.069   0.560  0.277  C30 IYE 40 
IYE C31 C32 C 0 1 N N N 11.027 -18.404 -6.672 11.388  -0.143 0.771  C31 IYE 41 
IYE C32 C33 C 0 1 N N N 11.017 -16.179 -7.784 10.866  2.251  0.108  C32 IYE 42 
IYE C33 C34 C 0 1 Y N N 17.406 -17.230 -3.489 3.112   1.077  0.705  C33 IYE 43 
IYE F   F1  F 0 1 N N N 15.594 -14.683 10.541 -11.975 -0.646 0.161  F   IYE 44 
IYE F1  F2  F 0 1 N N N 14.618 -16.340 9.591  -10.290 -0.930 1.678  F1  IYE 45 
IYE F2  F3  F 0 1 N N N 13.630 -15.265 11.162 -11.695 -2.665 1.192  F2  IYE 46 
IYE O2  O6  O 0 1 N N N 12.829 -18.777 4.378  -4.954  3.644  -0.107 O2  IYE 47 
IYE O6  O7  O 0 1 N N N 20.572 -19.109 -6.539 4.588   1.258  -3.934 O6  IYE 48 
IYE O7  O8  O 0 1 N N N 15.753 -14.694 -7.454 6.929   -2.371 0.457  O7  IYE 49 
IYE S   S1  S 0 1 N N N 13.706 -14.005 8.881  -9.923  -2.075 -0.666 S   IYE 50 
IYE H1  H1  H 0 1 N N N 11.838 -13.906 7.958  -9.382  -0.352 -2.089 H1  IYE 51 
IYE H2  H2  H 0 1 N N N 13.097 -15.217 5.989  -6.927  0.574  -1.846 H2  IYE 52 
IYE H3  H3  H 0 1 N N N 11.327 -14.917 6.049  -8.212  1.783  -1.611 H3  IYE 53 
IYE H4  H4  H 0 1 N N N 11.187 -16.334 8.080  -8.941  0.609  0.447  H4  IYE 54 
IYE H5  H5  H 0 1 N N N 12.971 -16.536 8.035  -7.656  -0.600 0.213  H5  IYE 55 
IYE H6  H6  H 0 1 N N N 17.710 -19.475 1.756  0.057   4.354  3.163  H6  IYE 56 
IYE H7  H7  H 0 1 N N N 17.263 -17.747 1.556  -1.125  3.095  2.733  H7  IYE 57 
IYE H8  H8  H 0 1 N N N 13.488 -18.124 6.224  -5.205  2.380  -1.722 H8  IYE 58 
IYE H9  H9  H 0 1 N N N 13.916 -17.079 4.827  -6.490  3.589  -1.487 H9  IYE 59 
IYE H10 H10 H 0 1 N N N 11.467 -16.626 4.508  -7.219  2.415  0.571  H10 IYE 60 
IYE H11 H11 H 0 1 N N N 11.155 -17.525 6.031  -5.934  1.206  0.337  H11 IYE 61 
IYE H12 H12 H 0 1 N N N 13.523 -20.700 4.663  -4.799  5.344  -1.270 H12 IYE 62 
IYE H13 H13 H 0 1 N N N 14.750 -19.396 4.811  -3.514  4.135  -1.505 H13 IYE 63 
IYE H14 H14 H 0 1 N N N 13.311 -19.811 2.198  -3.915  5.764  1.044  H14 IYE 64 
IYE H15 H15 H 0 1 N N N 14.660 -20.904 2.658  -2.737  6.157  -0.231 H15 IYE 65 
IYE H16 H16 H 0 1 N N N 15.162 -18.516 0.400  -0.906  5.807  1.353  H16 IYE 66 
IYE H17 H17 H 0 1 N N N 15.597 -20.195 0.869  -2.084  5.414  2.628  H17 IYE 67 
IYE H18 H18 H 0 1 N N N 18.324 -19.513 -0.482 0.261   3.851  0.392  H18 IYE 68 
IYE H19 H19 H 0 1 N N N 19.606 -19.277 -1.949 1.299   3.362  -1.030 H19 IYE 69 
IYE H20 H20 H 0 1 N N N 20.425 -19.492 -4.251 2.772   2.597  -2.841 H20 IYE 70 
IYE H21 H21 H 0 1 N N N 19.753 -15.731 -5.525 2.478   -1.411 -0.202 H21 IYE 71 
IYE H22 H22 H 0 1 N N N 20.791 -13.734 -6.489 1.872   -3.754 0.057  H22 IYE 72 
IYE H23 H23 H 0 1 N N N 21.500 -12.590 -7.474 1.825   -5.870 -0.556 H23 IYE 73 
IYE H24 H24 H 0 1 N N N 21.438 -11.328 -8.751 2.128   -7.212 0.574  H24 IYE 74 
IYE H25 H25 H 0 1 N N N 21.108 -10.891 -7.040 1.619   -5.623 1.195  H25 IYE 75 
IYE H26 H26 H 0 1 N N N 17.717 -11.165 -8.566 5.020   -7.120 -0.144 H26 IYE 76 
IYE H27 H27 H 0 1 N N N 18.804 -10.023 -7.706 5.463   -6.269 1.356  H27 IYE 77 
IYE H28 H28 H 0 1 N N N 19.134 -10.461 -9.417 4.221   -7.543 1.389  H28 IYE 78 
IYE H29 H29 H 0 1 N N N 17.057 -12.672 -8.286 6.056   -4.799 0.697  H29 IYE 79 
IYE H30 H30 H 0 1 N N N 15.564 -18.574 -5.066 6.089   2.042  -0.278 H30 IYE 80 
IYE H31 H31 H 0 1 N N N 13.210 -18.877 -5.662 8.460   2.589  -0.086 H31 IYE 81 
IYE H32 H32 H 0 1 N N N 13.319 -15.256 -7.940 9.395   -1.530 0.615  H32 IYE 82 
IYE H33 H33 H 0 1 N N N 11.725 -19.136 -6.240 11.765  -0.641 -0.122 H33 IYE 83 
IYE H34 H34 H 0 1 N N N 10.320 -18.071 -5.898 12.216  0.324  1.304  H34 IYE 84 
IYE H35 H35 H 0 1 N N N 10.471 -18.870 -7.499 10.905  -0.874 1.418  H35 IYE 85 
IYE H36 H36 H 0 1 N N N 9.985  -16.511 -7.970 10.001  2.888  -0.074 H36 IYE 86 
IYE H37 H37 H 0 1 N N N 11.006 -15.312 -7.108 11.422  2.630  0.966  H37 IYE 87 
IYE H38 H38 H 0 1 N N N 11.488 -15.895 -8.737 11.510  2.251  -0.771 H38 IYE 88 
IYE H39 H39 H 0 1 N N N 16.568 -16.586 -3.267 3.201   0.656  1.696  H39 IYE 89 
IYE H40 H40 H 0 1 N N N 20.783 -19.270 -7.451 5.186   0.924  -4.616 H40 IYE 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 
IYE C22 N2  SING N N 1  
IYE N2  C21 SING N N 2  
IYE N2  C20 DOUB N N 3  
IYE C32 N3  SING N N 4  
IYE C23 C20 SING N N 5  
IYE C23 C24 DOUB N N 6  
IYE O5  C14 DOUB N N 7  
IYE C20 C19 SING N N 8  
IYE O7  C24 SING N N 9  
IYE O7  C28 SING N N 10 
IYE C29 C28 SING Y N 11 
IYE C29 C30 DOUB Y N 12 
IYE N3  C30 SING N N 13 
IYE N3  C31 SING N N 14 
IYE C24 C17 SING N N 15 
IYE C28 C25 DOUB Y N 16 
IYE C30 C27 SING Y N 17 
IYE C19 C18 DOUB N N 18 
IYE O6  C14 SING N N 19 
IYE C14 C13 SING N N 20 
IYE C17 C18 SING N N 21 
IYE C17 C16 DOUB N N 22 
IYE C25 C16 SING N N 23 
IYE C25 C26 SING Y N 24 
IYE C27 C26 DOUB Y N 25 
IYE C16 C15 SING N N 26 
IYE C13 C15 DOUB Y N 27 
IYE C13 C12 SING Y N 28 
IYE C15 C33 SING Y N 29 
IYE C12 C11 DOUB Y N 30 
IYE C33 C10 DOUB Y N 31 
IYE C11 C10 SING Y N 32 
IYE C10 C   SING N N 33 
IYE C   O   DOUB N N 34 
IYE C   N   SING N N 35 
IYE N   C1  SING N N 36 
IYE C1  C2  SING N N 37 
IYE C2  O1  SING N N 38 
IYE O1  C3  SING N N 39 
IYE C3  C4  SING N N 40 
IYE C4  O2  SING N N 41 
IYE O2  C5  SING N N 42 
IYE C5  C6  SING N N 43 
IYE C6  C7  SING N N 44 
IYE C7  C8  SING N N 45 
IYE O3  S   DOUB N N 46 
IYE C8  N1  SING N N 47 
IYE N1  S   SING N N 48 
IYE S   O4  DOUB N N 49 
IYE S   C9  SING N N 50 
IYE F1  C9  SING N N 51 
IYE C9  F   SING N N 52 
IYE C9  F2  SING N N 53 
IYE N1  H1  SING N N 54 
IYE C7  H2  SING N N 55 
IYE C7  H3  SING N N 56 
IYE C8  H4  SING N N 57 
IYE C8  H5  SING N N 58 
IYE C1  H6  SING N N 59 
IYE C1  H7  SING N N 60 
IYE C5  H8  SING N N 61 
IYE C5  H9  SING N N 62 
IYE C6  H10 SING N N 63 
IYE C6  H11 SING N N 64 
IYE C4  H12 SING N N 65 
IYE C4  H13 SING N N 66 
IYE C3  H14 SING N N 67 
IYE C3  H15 SING N N 68 
IYE C2  H16 SING N N 69 
IYE C2  H17 SING N N 70 
IYE N   H18 SING N N 71 
IYE C11 H19 SING N N 72 
IYE C12 H20 SING N N 73 
IYE C18 H21 SING N N 74 
IYE C19 H22 SING N N 75 
IYE C21 H23 SING N N 76 
IYE C21 H24 SING N N 77 
IYE C21 H25 SING N N 78 
IYE C22 H26 SING N N 79 
IYE C22 H27 SING N N 80 
IYE C22 H28 SING N N 81 
IYE C23 H29 SING N N 82 
IYE C26 H30 SING N N 83 
IYE C27 H31 SING N N 84 
IYE C29 H32 SING N N 85 
IYE C31 H33 SING N N 86 
IYE C31 H34 SING N N 87 
IYE C31 H35 SING N N 88 
IYE C32 H36 SING N N 89 
IYE C32 H37 SING N N 90 
IYE C32 H38 SING N N 91 
IYE C33 H39 SING N N 92 
IYE O6  H40 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 
IYE InChI            InChI                1.06  "InChI=1S/C34H39F3N4O8S/c1-40(2)23-8-11-26-29(20-23)49-30-21-24(41(3)4)9-12-27(30)31(26)28-19-22(7-10-25(28)33(43)44)32(42)38-14-16-48-18-17-47-15-6-5-13-39-50(45,46)34(35,36)37/h7-12,19-21,39H,5-6,13-18H2,1-4H3,(H-,38,42,43,44)/p+1" 
IYE InChIKey         InChI                1.06  CKSQAQHVRBNIHM-UHFFFAOYSA-O                                                                                                                                                                                                               
IYE SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1"                                                                                                                                           
IYE SMILES           CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1"                                                                                                                                           
IYE 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(F)(F)F"                                                                                                                                             
IYE 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(F)(F)F"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           IYE 
_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-(trifluoromethylsulfonylamino)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 
IYE "Create component"  2022-04-20 PDBE 
IYE "Modify descriptor" 2022-08-22 RCSB 
IYE "Initial release"   2023-04-19 RCSB 
# 
