data_ROM
# 
_chem_comp.id                                    ROM 
_chem_comp.name                                  "C-1027 AROMATIZED CHROMOPHORE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H45 Cl N3 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-02-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        847.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ROM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HZL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ROM "C1'"  "C1'"  C  0 1 N N S -8.640  8.440  -7.049  -0.029 -3.540 -4.227 "C1'"  ROM 1   
ROM "C2'"  "C2'"  C  0 1 N N R -9.477  7.805  -8.137  1.378  -3.068 -3.859 "C2'"  ROM 2   
ROM "C3'"  "C3'"  C  0 1 N N R -8.755  8.007  -9.456  2.427  -3.674 -4.793 "C3'"  ROM 3   
ROM "C4'"  "C4'"  C  0 1 N N S -8.557  9.529  -9.686  2.261  -5.202 -4.825 "C4'"  ROM 4   
ROM "C5'"  "C5'"  C  0 1 N N N -7.880  10.174 -8.440  0.796  -5.649 -5.116 "C5'"  ROM 5   
ROM "O5'"  "O5'"  O  0 1 N N N -8.566  9.828  -7.252  -0.109 -4.964 -4.230 "O5'"  ROM 6   
ROM "O2'"  "O2'"  O  0 1 N N N -9.630  6.419  -7.878  1.431  -1.647 -3.915 "O2'"  ROM 7   
ROM "O3'"  "O3'"  O  0 1 N N N -7.502  7.343  -9.400  2.272  -3.110 -6.094 "O3'"  ROM 8   
ROM "N4'"  "N4'"  N  0 1 N N N -7.835  9.847  -10.942 3.235  -5.795 -5.742 "N4'"  ROM 9   
ROM C6D    "C6'B" C  0 1 N N N -7.900  11.693 -8.621  0.624  -7.142 -4.773 C6D    ROM 10  
ROM O9     O9     O  0 1 N N N -9.202  8.199  -5.761  -0.974 -3.015 -3.290 O9     ROM 11  
ROM C6B    "C6'A" C  0 1 N N N -6.420  9.728  -8.345  0.337  -5.456 -6.572 C6B    ROM 12  
ROM C4D    "C4'B" C  0 1 N N N -8.775  9.997  -12.047 3.083  -7.249 -5.778 C4D    ROM 13  
ROM C4B    "C4'A" C  0 1 N N N -6.819  8.850  -11.271 4.594  -5.432 -5.347 C4B    ROM 14  
ROM "C'8"  "C'8"  C  0 1 Y N N -0.180  6.246  -8.791  -4.558 -0.123 3.826  "C'8"  ROM 15  
ROM "C'7"  "C'7"  C  0 1 Y N N 0.220   7.177  -9.740  -4.475 1.188  4.296  "C'7"  ROM 16  
ROM "C'6"  "C'6"  C  0 1 Y N N -0.701  7.681  -10.643 -3.287 1.907  4.160  "C'6"  ROM 17  
ROM "C'5"  "C'5"  C  0 1 Y N N -2.017  7.255  -10.600 -2.182 1.309  3.553  "C'5"  ROM 18  
ROM C15    "C'10" C  0 1 Y N N -2.417  6.321  -9.648  -2.266 0.002  3.085  C15    ROM 19  
ROM "C'9"  "C'9"  C  0 1 Y N N -1.490  5.816  -8.747  -3.450 -0.695 3.228  "C'9"  ROM 20  
ROM "O'7"  "O'7"  O  0 1 N N N 1.547   7.580  -9.814  -5.555 1.768  4.888  "O'7"  ROM 21  
ROM C1A    "C'12" C  0 1 N N N -1.878  4.799  -7.777  -3.590 -2.092 2.745  C1A    ROM 22  
ROM "O'4"  "O'4"  O  0 1 N N N -2.938  7.738  -11.519 -1.039 2.054  3.443  "O'4"  ROM 23  
ROM "C'3"  "C'3"  C  0 1 N N N -4.126  7.127  -11.645 0.069  1.475  2.841  "C'3"  ROM 24  
ROM "C'2"  "C'2"  C  0 1 N N N -4.550  6.164  -10.603 0.045  0.075  2.317  "C'2"  ROM 25  
ROM "N'1"  "N'1"  N  0 1 N N N -3.730  5.908  -9.601  -1.152 -0.585 2.478  "N'1"  ROM 26  
ROM C1B    "C'11" C  0 1 N N N -4.910  7.386  -12.707 1.200  2.182  2.721  C1B    ROM 27  
ROM "O'2"  "O'2"  O  0 1 N N N -5.635  5.628  -10.678 1.023  -0.444 1.783  "O'2"  ROM 28  
ROM O13    O13    O  0 1 N N N -2.965  5.173  -7.145  -4.875 -2.346 2.376  O13    ROM 29  
ROM C7X    "C'7A" C  0 1 N N N 1.932   8.111  -8.569  -5.402 3.111  5.346  C7X    ROM 30  
ROM O11    "O'12" O  0 1 N N N -1.298  3.753  -7.563  -2.659 -2.881 2.698  O11    ROM 31  
ROM C3     C3     C  0 1 Y N N -5.181  6.055  -5.831  -4.198 -2.993 -0.376 C3     ROM 32  
ROM C2     C2     C  0 1 Y N N -6.364  6.473  -5.293  -3.532 -3.359 -1.530 C2     ROM 33  
ROM C7     C7     C  0 1 Y N N -7.263  5.638  -4.785  -2.984 -4.644 -1.688 C7     ROM 34  
ROM C6     C6     C  0 1 Y N N -7.045  4.286  -4.781  -2.991 -5.546 -0.638 C6     ROM 35  
ROM C5     C5     C  0 1 Y N N -5.854  3.797  -5.317  -3.652 -5.186 0.538  C5     ROM 36  
ROM C4     C4     C  0 1 Y N N -4.902  4.686  -5.846  -4.287 -3.930 0.668  C4     ROM 37  
ROM C1     C1     C  0 1 N N N -6.815  7.812  -5.145  -3.311 -2.673 -2.778 C1     ROM 38  
ROM C12    C12    C  0 1 N N N -6.135  8.835  -4.711  -3.979 -1.780 -3.513 C12    ROM 39  
ROM C9     C9     C  0 1 N N R -8.264  7.830  -4.712  -2.302 -3.436 -3.604 C9     ROM 40  
ROM C8     C8     C  0 1 N N R -8.501  6.376  -4.196  -2.520 -4.898 -3.130 C8     ROM 41  
ROM C13    C13    C  0 1 N N R -3.591  4.169  -6.366  -5.136 -3.660 1.894  C13    ROM 42  
ROM C10    C10    C  0 1 N N N -8.106  8.938  -3.719  -2.636 -2.936 -4.979 C10    ROM 43  
ROM C11    C11    C  0 1 N N N -6.879  9.513  -3.825  -3.540 -1.942 -4.885 C11    ROM 44  
ROM C14    C14    C  0 1 N N N -2.658  3.766  -5.222  -6.628 -3.805 1.569  C14    ROM 45  
ROM O15    O15    O  0 1 N N N -3.403  3.607  -4.022  -6.905 -5.173 1.212  O15    ROM 46  
ROM C16    C16    C  0 1 N N N -2.802  2.933  -3.058  -7.958 -5.392 0.372  C16    ROM 47  
ROM C17    C17    C  0 1 N N N -3.763  2.167  -2.150  -8.069 -6.870 0.055  C17    ROM 48  
ROM C18    C18    C  0 1 N N S -4.218  3.081  -1.003  -8.232 -7.123 -1.452 C18    ROM 49  
ROM C20    C20    C  0 1 Y N N -6.648  3.450  -1.453  -5.840 -7.611 -2.191 C20    ROM 50  
ROM C21    C21    C  0 1 Y N N -7.685  4.252  -1.862  -4.662 -7.234 -2.840 C21    ROM 51  
ROM C22    C22    C  0 1 Y N N -7.494  5.555  -2.243  -4.603 -6.008 -3.499 C22    ROM 52  
ROM C23    C23    C  0 1 Y N N -6.221  6.081  -2.206  -5.744 -5.216 -3.618 C23    ROM 53  
ROM C24    C24    C  0 1 Y N N -5.154  5.285  -1.795  -6.921 -5.600 -2.976 C24    ROM 54  
ROM C19    C19    C  0 1 Y N N -5.368  3.956  -1.417  -6.977 -6.788 -2.232 C19    ROM 55  
ROM O25    O25    O  0 1 N N N -8.556  6.315  -2.738  -3.426 -5.570 -4.039 O25    ROM 56  
ROM N18    N18    N  1 1 N N N -4.598  2.143  0.097   -8.671 -8.544 -1.633 N18    ROM 57  
ROM O23    O23    O  0 1 N N N -6.002  7.393  -2.580  -5.735 -4.086 -4.380 O23    ROM 58  
ROM CL21   CL21   CL 0 0 N N N -9.285  3.597  -1.898  -3.525 -8.498 -3.095 CL21   ROM 59  
ROM O16    O16    O  0 1 N N N -1.601  2.903  -2.882  -8.722 -4.541 -0.062 O16    ROM 60  
ROM "H1'"  "H1'"  H  0 1 N N N -7.659  8.024  -7.096  -0.331 -3.154 -5.207 "H1'"  ROM 61  
ROM "H2'"  "H2'"  H  0 1 N N N -10.446 8.280  -8.174  1.599  -3.360 -2.825 "H2'"  ROM 62  
ROM "H3'"  "H3'"  H  0 1 N N N -9.345  7.593  -10.260 3.431  -3.395 -4.453 "H3'"  ROM 63  
ROM "H4'"  "H4'"  H  0 1 N N N -9.536  9.969  -9.792  2.513  -5.559 -3.816 "H4'"  ROM 64  
ROM "H2'2" "2H2'" H  0 0 N N N -10.564 6.245  -7.741  1.564  -1.411 -4.847 "H2'2" ROM 65  
ROM "H3'2" "2H3'" H  0 0 N N N -7.490  6.672  -10.085 1.608  -3.650 -6.550 "H3'2" ROM 66  
ROM H6B1   1H6B   H  0 0 N N N -7.336  11.958 -9.502  -0.325 -7.311 -4.257 H6B1   ROM 67  
ROM H6B3   3H6B   H  0 0 N N N -8.920  12.029 -8.731  0.635  -7.749 -5.683 H6B3   ROM 68  
ROM H6B2   2H6B   H  0 0 N N N -7.457  12.165 -7.755  1.435  -7.483 -4.123 H6B2   ROM 69  
ROM H6A1   1H6A   H  0 0 N N N -5.970  10.162 -7.463  1.198  -5.317 -7.232 H6A1   ROM 70  
ROM H6A3   3H6A   H  0 0 N N N -6.372  8.655  -8.277  -0.224 -6.330 -6.917 H6A3   ROM 71  
ROM H6A2   2H6A   H  0 0 N N N -5.884  10.060 -9.219  -0.309 -4.577 -6.658 H6A2   ROM 72  
ROM H4B1   1H4B   H  0 0 N N N -9.164  9.023  -12.305 2.112  -7.535 -5.364 H4B1   ROM 73  
ROM H4B3   3H4B   H  0 0 N N N -9.575  10.650 -11.732 3.871  -7.726 -5.189 H4B3   ROM 74  
ROM H4B2   2H4B   H  0 0 N N N -8.252  10.427 -12.889 3.147  -7.611 -6.807 H4B2   ROM 75  
ROM H4A1   1H4A   H  0 0 N N N -6.202  9.238  -12.068 4.923  -4.548 -5.899 H4A1   ROM 76  
ROM H4A3   3H4A   H  0 0 N N N -6.221  8.662  -10.395 5.282  -6.255 -5.558 H4A3   ROM 77  
ROM H4A2   2H4A   H  0 0 N N N -7.315  7.945  -11.587 4.630  -5.211 -4.276 H4A2   ROM 78  
ROM "H'8"  "H'8"  H  0 1 N N N 0.531   5.859  -8.075  -5.489 -0.675 3.937  "H'8"  ROM 79  
ROM "H'6"  "H'6"  H  0 1 N N N -0.392  8.403  -11.382 -3.223 2.928  4.527  "H'6"  ROM 80  
ROM "H'1"  "H'1"  H  0 1 N N N -4.061  5.425  -8.822  -1.223 -1.540 2.140  "H'1"  ROM 81  
ROM H3A1   1H3A   H  0 0 N N N -4.886  8.351  -13.180 1.258  3.201  3.088  H3A1   ROM 82  
ROM H3A2   2H3A   H  0 0 N N N -5.569  6.632  -13.093 2.077  1.749  2.253  H3A2   ROM 83  
ROM H7A1   1H7A   H  0 0 N N N 1.615   9.141  -8.509  -5.991 3.781  4.715  H7A1   ROM 84  
ROM H7A3   3H7A   H  0 0 N N N 1.468   7.545  -7.775  -4.347 3.391  5.308  H7A3   ROM 85  
ROM H7A2   2H7A   H  0 0 N N N 3.005   8.058  -8.469  -5.758 3.178  6.377  H7A2   ROM 86  
ROM H3     H3     H  0 1 N N N -4.480  6.766  -6.242  -4.677 -2.021 -0.298 H3     ROM 87  
ROM H6     H6     H  0 1 N N N -7.780  3.612  -4.369  -2.554 -6.534 -0.740 H6     ROM 88  
ROM H5     H5     H  0 1 N N N -5.665  2.734  -5.334  -3.715 -5.913 1.344  H5     ROM 89  
ROM H12    H12    H  0 1 N N N -5.141  9.093  -5.012  -4.853 -1.221 -3.219 H12    ROM 90  
ROM H8     H8     H  0 1 N N N -9.403  5.986  -4.621  -1.573 -5.452 -3.120 H8     ROM 91  
ROM H13    H13    H  0 1 N N N -3.771  3.312  -7.000  -4.861 -4.358 2.693  H13    ROM 92  
ROM H10    H10    H  0 1 N N N -8.882  9.205  -3.032  -2.176 -3.275 -5.895 H10    ROM 93  
ROM H11    H11    H  0 1 N N N -6.556  10.380 -3.293  -3.952 -1.387 -5.713 H11    ROM 94  
ROM H142   2H14   H  0 0 N N N -2.174  2.829  -5.455  -7.226 -3.554 2.453  H142   ROM 95  
ROM H141   1H14   H  0 0 N N N -1.915  4.534  -5.065  -6.919 -3.114 0.768  H141   ROM 96  
ROM H172   2H17   H  0 0 N N N -4.624  1.849  -2.721  -7.187 -7.396 0.441  H172   ROM 97  
ROM H171   1H17   H  0 0 N N N -3.261  1.302  -1.743  -8.936 -7.245 0.612  H171   ROM 98  
ROM H18    H18    H  0 1 N N N -3.401  3.694  -0.685  -9.073 -6.538 -1.842 H18    ROM 99  
ROM H20    H20    H  0 1 N N N -6.831  2.430  -1.162  -5.850 -8.541 -1.629 H20    ROM 100 
ROM H24    H24    H  0 1 N N N -4.157  5.697  -1.764  -7.786 -4.944 -3.037 H24    ROM 101 
ROM H183   3H18   H  0 0 N N N -4.273  1.181  -0.132  -9.310 -8.617 -2.426 H183   ROM 102 
ROM H182   2H18   H  0 0 N N N -4.153  2.456  0.984   -9.150 -8.874 -0.795 H182   ROM 103 
ROM H184   4H18   H  0 0 N N N -5.630  2.141  0.211   -7.864 -9.143 -1.807 H184   ROM 104 
ROM H232   2H23   H  0 0 N N N -5.986  7.951  -1.799  -6.586 -3.626 -4.308 H232   ROM 105 
# 
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 
ROM "C1'" "C2'"  SING N N 1   
ROM "C1'" "O5'"  SING N N 2   
ROM "C1'" O9     SING N N 3   
ROM "C1'" "H1'"  SING N N 4   
ROM "C2'" "C3'"  SING N N 5   
ROM "C2'" "O2'"  SING N N 6   
ROM "C2'" "H2'"  SING N N 7   
ROM "C3'" "C4'"  SING N N 8   
ROM "C3'" "O3'"  SING N N 9   
ROM "C3'" "H3'"  SING N N 10  
ROM "C4'" "C5'"  SING N N 11  
ROM "C4'" "N4'"  SING N N 12  
ROM "C4'" "H4'"  SING N N 13  
ROM "C5'" "O5'"  SING N N 14  
ROM "C5'" C6D    SING N N 15  
ROM "C5'" C6B    SING N N 16  
ROM "O2'" "H2'2" SING N N 17  
ROM "O3'" "H3'2" SING N N 18  
ROM "N4'" C4D    SING N N 19  
ROM "N4'" C4B    SING N N 20  
ROM C6D   H6B1   SING N N 21  
ROM C6D   H6B3   SING N N 22  
ROM C6D   H6B2   SING N N 23  
ROM O9    C9     SING N N 24  
ROM C6B   H6A1   SING N N 25  
ROM C6B   H6A3   SING N N 26  
ROM C6B   H6A2   SING N N 27  
ROM C4D   H4B1   SING N N 28  
ROM C4D   H4B3   SING N N 29  
ROM C4D   H4B2   SING N N 30  
ROM C4B   H4A1   SING N N 31  
ROM C4B   H4A3   SING N N 32  
ROM C4B   H4A2   SING N N 33  
ROM "C'8" "C'7"  DOUB Y N 34  
ROM "C'8" "C'9"  SING Y N 35  
ROM "C'8" "H'8"  SING N N 36  
ROM "C'7" "C'6"  SING Y N 37  
ROM "C'7" "O'7"  SING N N 38  
ROM "C'6" "C'5"  DOUB Y N 39  
ROM "C'6" "H'6"  SING N N 40  
ROM "C'5" C15    SING Y N 41  
ROM "C'5" "O'4"  SING N N 42  
ROM C15   "C'9"  DOUB Y N 43  
ROM C15   "N'1"  SING N N 44  
ROM "C'9" C1A    SING N N 45  
ROM "O'7" C7X    SING N N 46  
ROM C1A   O13    SING N N 47  
ROM C1A   O11    DOUB N N 48  
ROM "O'4" "C'3"  SING N N 49  
ROM "C'3" "C'2"  SING N N 50  
ROM "C'3" C1B    DOUB N N 51  
ROM "C'2" "N'1"  SING N N 52  
ROM "C'2" "O'2"  DOUB N N 53  
ROM "N'1" "H'1"  SING N N 54  
ROM C1B   H3A1   SING N N 55  
ROM C1B   H3A2   SING N N 56  
ROM O13   C13    SING N N 57  
ROM C7X   H7A1   SING N N 58  
ROM C7X   H7A3   SING N N 59  
ROM C7X   H7A2   SING N N 60  
ROM C3    C2     DOUB Y N 61  
ROM C3    C4     SING Y N 62  
ROM C3    H3     SING N N 63  
ROM C2    C7     SING Y N 64  
ROM C2    C1     SING N N 65  
ROM C7    C6     DOUB Y N 66  
ROM C7    C8     SING N N 67  
ROM C6    C5     SING Y N 68  
ROM C6    H6     SING N N 69  
ROM C5    C4     DOUB Y N 70  
ROM C5    H5     SING N N 71  
ROM C4    C13    SING N N 72  
ROM C1    C12    DOUB N N 73  
ROM C1    C9     SING N N 74  
ROM C12   C11    SING N N 75  
ROM C12   H12    SING N N 76  
ROM C9    C8     SING N N 77  
ROM C9    C10    SING N N 78  
ROM C8    O25    SING N N 79  
ROM C8    H8     SING N N 80  
ROM C13   C14    SING N N 81  
ROM C13   H13    SING N N 82  
ROM C10   C11    DOUB N N 83  
ROM C10   H10    SING N N 84  
ROM C11   H11    SING N N 85  
ROM C14   O15    SING N N 86  
ROM C14   H142   SING N N 87  
ROM C14   H141   SING N N 88  
ROM O15   C16    SING N N 89  
ROM C16   C17    SING N N 90  
ROM C16   O16    DOUB N N 91  
ROM C17   C18    SING N N 92  
ROM C17   H172   SING N N 93  
ROM C17   H171   SING N N 94  
ROM C18   C19    SING N N 95  
ROM C18   N18    SING N N 96  
ROM C18   H18    SING N N 97  
ROM C20   C21    DOUB Y N 98  
ROM C20   C19    SING Y N 99  
ROM C20   H20    SING N N 100 
ROM C21   C22    SING Y N 101 
ROM C21   CL21   SING N N 102 
ROM C22   C23    DOUB Y N 103 
ROM C22   O25    SING N N 104 
ROM C23   C24    SING Y N 105 
ROM C23   O23    SING N N 106 
ROM C24   C19    DOUB Y N 107 
ROM C24   H24    SING N N 108 
ROM N18   H183   SING N N 109 
ROM N18   H182   SING N N 110 
ROM N18   H184   SING N N 111 
ROM O23   H232   SING N N 112 
# 
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 
ROM SMILES           ACDLabs              10.04 O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C 
ROM InChI            InChI                1.02b 
;InChI=1/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1/fC43H45ClN3O13/h45-46H/q+1
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ROM InChIKey         InChI                1.02b SAWXMTQYIIZWNU-ANYAAWMGDP 
ROM SMILES_CANONICAL CACTVS               3.341 COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4 
ROM SMILES           CACTVS               3.341 COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH]8O)N(C)C)c(Cl)c4 
ROM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C 
ROM SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C 
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_pdbx_chem_comp_identifier.comp_id           ROM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium
;
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