data_OEH
# 
_chem_comp.id                                    OEH 
_chem_comp.name                                  "[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H43 Cl N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2020-02-28 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        637.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OEH 
_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        6Y7A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
OEH C1  C1  C  0 1 N N N N N N -18.363 -10.600 -7.282  9.471   -1.195 -2.194 C1  OEH 1  
OEH C2  C2  C  0 1 Y N N N N N -18.732 -10.298 -9.664  7.230   -1.439 -1.176 C2  OEH 2  
OEH C3  C3  C  0 1 Y N N N N N -19.546 -9.880  -10.728 6.180   -2.246 -0.732 C3  OEH 3  
OEH C4  C4  C  0 1 Y N N N N N -19.037 -9.769  -12.007 5.014   -1.683 -0.306 C4  OEH 4  
OEH C5  C5  C  0 1 Y N N N N N -17.700 -10.058 -12.269 4.866   -0.289 -0.312 C5  OEH 5  
OEH C6  C6  C  0 1 N N N N N N -17.067 -9.961  -13.499 3.615   0.326  0.146  C6  OEH 6  
OEH C7  C7  C  0 1 Y N N N N N -17.758 -9.298  -14.645 2.489   -0.498 0.621  C7  OEH 7  
OEH O1  O1  O  0 1 N N N N N N -13.285 -0.753  -18.301 -6.618  -2.817 0.425  O1  OEH 8  
OEH O3  O2  O  0 1 N N N N N N -20.689 -11.335 -15.052 3.966   0.835  2.587  O3  OEH 9  
OEH O5  O3  O  0 1 N N N N N N -15.539 -10.851 -11.305 5.798   1.875  -0.772 O5  OEH 10 
OEH N   N1  N  0 1 N N N N N N -19.250 -10.445 -8.420  8.414   -2.025 -1.609 N   OEH 11 
OEH C   C8  C  0 1 N N N N N N -20.656 -10.210 -8.187  8.606   -3.472 -1.480 C   OEH 12 
OEH O   O4  O  0 1 N N N N N N -15.257 -2.908  -18.535 -4.039  -4.036 0.075  O   OEH 13 
OEH C10 C9  C  0 1 N N N N N N -17.455 -5.866  -16.129 -0.209  -2.709 -0.803 C10 OEH 14 
OEH C11 C10 C  0 1 N N N N N N -17.115 -4.001  -17.650 -2.071  -4.192 -1.320 C11 OEH 15 
OEH C12 C11 C  0 1 N N N N N N -15.703 -4.161  -18.115 -3.158  -4.961 -0.565 C12 OEH 16 
OEH C13 C12 C  0 1 N N N N N N -13.860 -3.035  -18.878 -5.097  -4.654 0.811  C13 OEH 17 
OEH C14 C13 C  0 1 N N N N N N -13.308 -1.734  -19.343 -5.972  -3.575 1.450  C14 OEH 18 
OEH C15 C14 C  0 1 N N N N N N -12.034 -0.668  -17.634 -7.465  -1.776 0.917  C15 OEH 19 
OEH C16 C15 C  0 1 N N N N N N -12.055 0.535   -16.712 -8.100  -1.035 -0.261 C16 OEH 20 
OEH C17 C16 C  0 1 N N N N N N -12.449 1.796   -17.432 -9.007  0.079  0.266  C17 OEH 21 
OEH C18 C17 C  0 1 N N N N N N -12.264 3.032   -16.585 -9.642  0.820  -0.912 C18 OEH 22 
OEH C19 C18 C  0 1 N N N N N N -12.744 4.309   -17.283 -10.549 1.934  -0.385 C19 OEH 23 
OEH C20 C19 C  0 1 N N N N N N -12.333 5.613   -16.544 -11.184 2.675  -1.563 C20 OEH 24 
OEH C21 C20 C  0 1 Y N N N N N -19.055 -7.805  -16.613 0.362   -2.053 1.532  C21 OEH 25 
OEH C22 C21 C  0 1 Y N N N N N -19.514 -9.072  -16.290 1.140   -1.364 2.440  C22 OEH 26 
OEH C23 C22 C  0 1 Y N N N N N -18.891 -9.826  -15.294 2.205   -0.583 1.999  C23 OEH 27 
OEH C24 C23 C  0 1 N N N N N N -19.429 -11.218 -15.124 3.037   0.155  2.974  C24 OEH 28 
OEH C25 C24 C  0 1 N N N N N N -15.652 -10.349 -13.677 3.528   1.730  0.116  C25 OEH 29 
OEH C26 C25 C  0 1 N N N N N N -14.952 -10.270 -14.877 2.353   2.386  0.543  C26 OEH 30 
OEH C27 C26 C  0 1 N N N N N N -13.615 -10.629 -14.946 2.284   3.737  0.509  C27 OEH 31 
OEH C28 C27 C  0 1 N N N N N N -14.957 -10.806 -12.553 4.674   2.502  -0.364 C28 OEH 32 
OEH C29 C28 C  0 1 N N N N N N -13.626 -11.195 -12.620 4.601   3.864  -0.397 C29 OEH 33 
OEH C30 C29 C  0 1 N N N N N N -12.932 -11.100 -13.825 3.425   4.516  0.031  C30 OEH 34 
OEH C31 C30 C  0 1 N N N N N N -10.887 -11.390 -15.184 2.135   6.521  0.441  C31 OEH 35 
OEH C32 C31 C  0 1 N N N N N N -10.916 -12.095 -12.787 4.496   6.624  -0.481 C32 OEH 36 
OEH C33 C32 C  0 1 Y N N N N N -16.867 -10.498 -11.152 5.921   0.531  -0.759 C33 OEH 37 
OEH C34 C33 C  0 1 Y N N N N N -17.388 -10.598 -9.910  7.098   -0.058 -1.194 C34 OEH 38 
OEH C8  C34 C  0 1 Y N N N N N -17.314 -8.018  -14.981 1.696   -1.193 -0.292 C8  OEH 39 
OEH C9  C35 C  0 1 Y N N N N N -17.968 -7.258  -15.937 0.634   -1.970 0.164  C9  OEH 40 
OEH N1  N2  N  0 1 N N N N N N -17.624 -5.326  -17.337 -1.237  -3.461 -0.363 N1  OEH 41 
OEH N2  N3  N  1 1 N N N N N N -11.593 -11.459 -13.912 3.354   5.841  -0.002 N2  OEH 42 
OEH O2  O5  O  0 1 N N N N N N -16.858 -5.283  -15.221 0.026   -2.637 -1.993 O2  OEH 43 
OEH O4  O6  O  0 1 N N N N N N -18.640 -12.136 -14.833 2.764   0.072  4.290  O4  OEH 44 
OEH H1  H1  H  0 1 N N N N N N -18.959 -10.705 -6.364  10.141  -0.852 -1.406 H1  OEH 45 
OEH H2  H2  H  0 1 N N N N N N -17.742 -11.497 -7.421  10.033  -1.782 -2.920 H2  OEH 46 
OEH H3  H3  H  0 1 N N N N N N -17.715 -9.715  -7.199  9.024   -0.334 -2.690 H3  OEH 47 
OEH H4  H4  H  0 1 N N N N N N -20.583 -9.642  -10.544 6.292   -3.320 -0.727 H4  OEH 48 
OEH H5  H5  H  0 1 N N N N N N -19.683 -9.454  -12.813 4.204   -2.311 0.037  H5  OEH 49 
OEH H6  H6  H  0 1 N N N N N N -20.885 -10.378 -7.124  7.688   -3.928 -1.111 H6  OEH 50 
OEH H7  H7  H  0 1 N N N N N N -20.904 -9.172  -8.456  8.855   -3.893 -2.454 H7  OEH 51 
OEH H8  H8  H  0 1 N N N N N N -21.250 -10.900 -8.804  9.417   -3.670 -0.780 H8  OEH 52 
OEH H9  H9  H  0 1 N N N N N N -17.145 -3.365  -16.753 -1.453  -4.893 -1.880 H9  OEH 53 
OEH H10 H10 H  0 1 N N N N N N -17.723 -3.543  -18.444 -2.537  -3.488 -2.009 H10 OEH 54 
OEH H11 H11 H  0 1 N N N N N N -15.661 -4.875  -18.951 -2.695  -5.601 0.186  H11 OEH 55 
OEH H12 H12 H  0 1 N N N N N N -15.075 -4.526  -17.289 -3.723  -5.575 -1.267 H12 OEH 56 
OEH H13 H13 H  0 1 N N N N N N -13.752 -3.780  -19.680 -5.701  -5.261 0.137  H13 OEH 57 
OEH H14 H14 H  0 1 N N N N N N -13.300 -3.368  -17.992 -4.674  -5.288 1.590  H14 OEH 58 
OEH H15 H15 H  0 1 N N N N N N -12.281 -1.893  -19.702 -5.351  -2.913 2.054  H15 OEH 59 
OEH H16 H16 H  0 1 N N N N N N -13.931 -1.359  -20.168 -6.725  -4.045 2.083  H16 OEH 60 
OEH H17 H17 H  0 1 N N N N N N -11.865 -1.582  -17.046 -8.248  -2.209 1.539  H17 OEH 61 
OEH H18 H18 H  0 1 N N N N N N -11.228 -0.554  -18.373 -6.875  -1.078 1.510  H18 OEH 62 
OEH H19 H19 H  0 1 N N N N N N -12.777 0.349   -15.903 -7.317  -0.603 -0.883 H19 OEH 63 
OEH H20 H20 H  0 1 N N N N N N -11.051 0.671   -16.284 -8.691  -1.734 -0.854 H20 OEH 64 
OEH H21 H21 H  0 1 N N N N N N -11.830 1.893   -18.336 -9.790  -0.354 0.888  H21 OEH 65 
OEH H22 H22 H  0 1 N N N N N N -13.508 1.721   -17.719 -8.417  0.777  0.859  H22 OEH 66 
OEH H23 H23 H  0 1 N N N N N N -12.833 2.907   -15.652 -8.859  1.253  -1.534 H23 OEH 67 
OEH H24 H24 H  0 1 N N N N N N -11.195 3.140   -16.351 -10.232 0.121  -1.505 H24 OEH 68 
OEH H25 H25 H  0 1 N N N N N N -12.316 4.334   -18.296 -11.332 1.501  0.237  H25 OEH 69 
OEH H26 H26 H  0 1 N N N N N N -13.842 4.278   -17.349 -9.958  2.632  0.208  H26 OEH 70 
OEH H27 H27 H  0 1 N N N N N N -12.921 6.462   -16.923 -10.401 3.108  -2.185 H27 OEH 71 
OEH H28 H28 H  0 1 N N N N N N -12.504 5.503   -15.463 -11.774 1.976  -2.156 H28 OEH 72 
OEH H30 H30 H  0 1 N N N N N N -19.543 -7.239  -17.393 -0.462  -2.658 1.880  H30 OEH 73 
OEH H31 H31 H  0 1 N N N N N N -20.364 -9.481  -16.815 0.924   -1.433 3.496  H31 OEH 74 
OEH H32 H32 H  0 1 N N N N N N -15.457 -9.924  -15.767 1.510   1.811  0.896  H32 OEH 75 
OEH H33 H33 H  0 1 N N N N N N -13.092 -10.542 -15.887 1.386   4.240  0.836  H33 OEH 76 
OEH H34 H34 H  0 1 N N N N N N -13.128 -11.571 -11.738 5.442   4.442  -0.749 H34 OEH 77 
OEH H35 H35 H  0 1 N N N N N N -9.845  -11.713 -15.044 2.204   6.733  1.508  H35 OEH 78 
OEH H36 H36 H  0 1 N N N N N N -11.380 -12.050 -15.913 2.019   7.455  -0.108 H36 OEH 79 
OEH H37 H37 H  0 1 N N N N N N -10.903 -10.355 -15.556 1.273   5.880  0.253  H37 OEH 80 
OEH H38 H38 H  0 1 N N N N N N -11.570 -12.071 -11.903 5.151   6.862  0.357  H38 OEH 81 
OEH H39 H39 H  0 1 N N N N N N -10.683 -13.139 -13.042 5.049   6.045  -1.221 H39 OEH 82 
OEH H40 H40 H  0 1 N N N N N N -9.983  -11.555 -12.568 4.138   7.548  -0.936 H40 OEH 83 
OEH H41 H41 H  0 1 N N N N N N -16.757 -10.915 -9.093  7.915   0.559  -1.539 H41 OEH 84 
OEH H42 H42 H  0 1 N N N N N N -16.444 -7.612  -14.486 1.905   -1.129 -1.349 H42 OEH 85 
OEH H43 H43 H  0 1 N N N N N N -18.111 -5.843  -18.041 -1.425  -3.519 0.587  H43 OEH 86 
OEH H44 H44 H  0 1 N N N N N N -19.131 -12.902 -14.561 3.336   0.572  4.889  H44 OEH 87 
OEH CL1 CL1 CL 0 0 N N N N N N -10.976 5.822   -16.794 -12.252 3.987  -0.942 CL1 OEH 88 
# 
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 
OEH C14 C13 SING N N 1  
OEH C14 O1  SING N N 2  
OEH C13 O   SING N N 3  
OEH O   C12 SING N N 4  
OEH O1  C15 SING N N 5  
OEH C12 C11 SING N N 6  
OEH C11 N1  SING N N 7  
OEH C15 C16 SING N N 8  
OEH C17 C16 SING N N 9  
OEH C17 C18 SING N N 10 
OEH N1  C10 SING N N 11 
OEH C19 C18 SING N N 12 
OEH C19 C20 SING N N 13 
OEH C21 C22 DOUB Y N 14 
OEH C21 C9  SING Y N 15 
OEH C22 C23 SING Y N 16 
OEH C10 C9  SING N N 17 
OEH C10 O2  DOUB N N 18 
OEH C9  C8  DOUB Y N 19 
OEH C23 C24 SING N N 20 
OEH C23 C7  DOUB Y N 21 
OEH C31 N2  SING N N 22 
OEH C24 O3  DOUB N N 23 
OEH C24 O4  SING N N 24 
OEH C8  C7  SING Y N 25 
OEH C27 C26 DOUB N N 26 
OEH C27 C30 SING N N 27 
OEH C26 C25 SING N N 28 
OEH C7  C6  SING N N 29 
OEH N2  C30 DOUB N N 30 
OEH N2  C32 SING N N 31 
OEH C30 C29 SING N N 32 
OEH C25 C6  DOUB N N 33 
OEH C25 C28 SING N N 34 
OEH C6  C5  SING N N 35 
OEH C29 C28 DOUB N N 36 
OEH C28 O5  SING N N 37 
OEH C5  C4  DOUB Y N 38 
OEH C5  C33 SING Y N 39 
OEH C4  C3  SING Y N 40 
OEH O5  C33 SING N N 41 
OEH C33 C34 DOUB Y N 42 
OEH C3  C2  DOUB Y N 43 
OEH C34 C2  SING Y N 44 
OEH C2  N   SING N N 45 
OEH N   C   SING N N 46 
OEH N   C1  SING N N 47 
OEH C1  H1  SING N N 48 
OEH C1  H2  SING N N 49 
OEH C1  H3  SING N N 50 
OEH C3  H4  SING N N 51 
OEH C4  H5  SING N N 52 
OEH C   H6  SING N N 53 
OEH C   H7  SING N N 54 
OEH C   H8  SING N N 55 
OEH C11 H9  SING N N 56 
OEH C11 H10 SING N N 57 
OEH C12 H11 SING N N 58 
OEH C12 H12 SING N N 59 
OEH C13 H13 SING N N 60 
OEH C13 H14 SING N N 61 
OEH C14 H15 SING N N 62 
OEH C14 H16 SING N N 63 
OEH C15 H17 SING N N 64 
OEH C15 H18 SING N N 65 
OEH C16 H19 SING N N 66 
OEH C16 H20 SING N N 67 
OEH C17 H21 SING N N 68 
OEH C17 H22 SING N N 69 
OEH C18 H23 SING N N 70 
OEH C18 H24 SING N N 71 
OEH C19 H25 SING N N 72 
OEH C19 H26 SING N N 73 
OEH C20 H27 SING N N 74 
OEH C20 H28 SING N N 75 
OEH C21 H30 SING N N 76 
OEH C22 H31 SING N N 77 
OEH C26 H32 SING N N 78 
OEH C27 H33 SING N N 79 
OEH C29 H34 SING N N 80 
OEH C31 H35 SING N N 81 
OEH C31 H36 SING N N 82 
OEH C31 H37 SING N N 83 
OEH C32 H38 SING N N 84 
OEH C32 H39 SING N N 85 
OEH C32 H40 SING N N 86 
OEH C34 H41 SING N N 87 
OEH C8  H42 SING N N 88 
OEH N1  H43 SING N N 89 
OEH O4  H44 SING N N 90 
OEH C20 CL1 SING N N 91 
# 
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 
OEH InChI            InChI                1.03  "InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1" 
OEH InChIKey         InChI                1.03  YORHEDWUCXZZLS-UHFFFAOYSA-O                                                                                                                                                                                            
OEH SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1"                                                                                                                                        
OEH SMILES           CACTVS               3.385 "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1"                                                                                                                                        
OEH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                        
OEH SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           OEH 
_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-(6-chloranylhexoxy)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 
OEH "Create component" 2020-02-28 PDBE 
OEH "Initial release"  2021-03-31 RCSB 
OEH "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OEH 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C20 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
