data_RR6
# 
_chem_comp.id                                    RR6 
_chem_comp.name                                  "3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H25 N9 O22 S6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "AZO-DYE RR6 HAPTEN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-14 
_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                        1116.010 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RR6 
_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        1QD0 
_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 
RR6 C60 C60 C 0 1 Y N N -9.732  25.600 -12.939 4.169  -0.466 10.859  C60 RR6 1  
RR6 C61 C61 C 0 1 Y N N -9.458  26.597 -12.016 4.824  -0.282 12.065  C61 RR6 2  
RR6 C62 C62 C 0 1 Y N N -8.828  26.256 -10.810 4.141  0.224  13.154  C62 RR6 3  
RR6 C63 C63 C 0 1 Y N N -8.490  24.928 -10.553 2.801  0.557  13.048  C63 RR6 4  
RR6 C64 C64 C 0 1 Y N N -8.782  23.964 -11.493 2.134  0.385  11.853  C64 RR6 5  
RR6 C54 C54 C 0 1 Y N N -9.390  24.296 -12.682 2.814  -0.126 10.744  C54 RR6 6  
RR6 O79 O79 O 0 1 N N N -10.357 25.889 -14.126 4.840  -0.965 9.788   O79 RR6 7  
RR6 O82 O82 O 0 1 N N N -6.103  24.605 -9.243  2.944  1.748  15.294  O82 RR6 8  
RR6 O83 O83 O 0 1 N N N -7.886  25.301 -7.912  1.356  0.022  15.204  O83 RR6 9  
RR6 O84 O84 O 0 1 N N N -7.773  23.099 -8.660  0.832  1.917  13.920  O84 RR6 10 
RR6 S81 S81 S 0 1 N N N -7.503  24.461 -8.992  1.944  1.203  14.445  S81 RR6 11 
RR6 C55 C55 C 0 1 Y N N -10.282 21.048 -15.528 0.944  -0.674 7.174   C55 RR6 12 
RR6 C53 C53 C 0 1 Y N N -9.579  20.916 -14.350 0.259  -0.163 8.275   C53 RR6 13 
RR6 C59 C59 C 0 1 Y N N -9.153  19.663 -13.919 -1.103 0.176  8.171   C59 RR6 14 
RR6 C58 C58 C 0 1 Y N N -9.426  18.556 -14.699 -1.773 0.013  7.004   C58 RR6 15 
RR6 C57 C57 C 0 1 Y N N -10.127 18.691 -15.889 -1.111 -0.501 5.872   C57 RR6 16 
RR6 C56 C56 C 0 1 Y N N -10.556 19.941 -16.304 0.260  -0.849 5.956   C56 RR6 17 
RR6 C65 C65 C 0 1 Y N N -11.132 20.097 -17.562 0.918  -1.361 4.824   C65 RR6 18 
RR6 C66 C66 C 0 1 Y N N -11.268 18.997 -18.407 0.237  -1.520 3.658   C66 RR6 19 
RR6 C67 C67 C 0 1 Y N N -10.827 17.753 -17.983 -1.117 -1.180 3.565   C67 RR6 20 
RR6 C68 C68 C 0 1 Y N N -10.267 17.599 -16.728 -1.790 -0.670 4.655   C68 RR6 21 
RR6 O78 O78 O 0 1 N N N -10.720 22.275 -15.916 2.257  -1.000 7.274   O78 RR6 22 
RR6 O87 O87 O 0 1 N N N -8.501  15.787 -15.663 -3.773 -0.192 3.131   O87 RR6 23 
RR6 O88 O88 O 0 1 N N N -10.121 14.884 -17.092 -3.692 0.830  5.438   O88 RR6 24 
RR6 O91 O91 O 0 1 N N N -10.711 15.600 -14.943 -4.302 -1.406 5.069   O91 RR6 25 
RR6 S86 S86 S 0 1 N N N -9.875  15.858 -16.066 -3.493 -0.238 4.523   S86 RR6 26 
RR6 O89 O89 O 0 1 N N N -8.012  18.086 -11.985 -3.327 0.562  9.350   O89 RR6 27 
RR6 O90 O90 O 0 1 N N N -7.296  20.303 -11.994 -1.800 2.335  9.541   O90 RR6 28 
RR6 O92 O92 O 0 1 N N N -9.416  19.763 -11.185 -1.205 0.386  10.707  O92 RR6 29 
RR6 S85 S85 S 0 1 N N N -8.427  19.441 -12.160 -1.948 0.820  9.576   S85 RR6 30 
RR6 N51 N51 N 0 1 N N N -9.262  22.080 -13.546 0.911  0.009  9.459   N51 RR6 31 
RR6 N52 N52 N 0 1 N N N -9.478  23.269 -13.734 2.160  -0.299 9.558   N52 RR6 32 
RR6 C10 C10 C 0 1 Y N N -20.142 24.009 -15.765 4.189  -0.461 -10.795 C10 RR6 33 
RR6 C11 C11 C 0 1 Y N N -21.097 24.719 -15.063 4.854  -0.325 -12.003 C11 RR6 34 
RR6 C12 C12 C 0 1 Y N N -22.437 24.543 -15.358 4.179  0.132  -13.118 C12 RR6 35 
RR6 C13 C13 C 0 1 Y N N -22.833 23.661 -16.355 2.835  0.458  -13.039 C13 RR6 36 
RR6 C14 C14 C 0 1 Y N N -21.869 22.951 -17.061 2.157  0.328  -11.846 C14 RR6 37 
RR6 C4  C4  C 0 1 Y N N -20.518 23.118 -16.771 2.827  -0.138 -10.711 C4  RR6 38 
RR6 O29 O29 O 0 1 N N N -18.825 24.201 -15.430 4.852  -0.911 -9.699  O29 RR6 39 
RR6 O32 O32 O 0 1 N N N -25.431 23.361 -15.551 2.995  1.561  -15.329 O32 RR6 40 
RR6 O33 O33 O 0 1 N N N -25.126 24.588 -17.523 0.866  1.766  -13.986 O33 RR6 41 
RR6 O34 O34 O 0 1 N N N -24.871 22.262 -17.538 1.418  -0.172 -15.188 O34 RR6 42 
RR6 S31 S31 S 0 1 N N N -24.682 23.455 -16.770 1.989  1.041  -14.470 S31 RR6 43 
RR6 C5  C5  C 0 1 Y N N -17.182 21.227 -19.264 0.923  -0.559 -7.142  C5  RR6 44 
RR6 C3  C3  C 0 1 Y N N -18.533 21.394 -19.558 0.247  -0.092 -8.269  C3  RR6 45 
RR6 C9  C9  C 0 1 Y N N -19.101 20.718 -20.638 -1.115 0.249  -8.190  C9  RR6 46 
RR6 C8  C8  C 0 1 Y N N -18.314 19.894 -21.415 -1.799 0.121  -7.026  C8  RR6 47 
RR6 C7  C7  C 0 1 Y N N -16.972 19.732 -21.127 -1.146 -0.346 -5.868  C7  RR6 48 
RR6 C6  C6  C 0 1 Y N N -16.407 20.394 -20.046 0.227  -0.690 -5.925  C6  RR6 49 
RR6 C15 C15 C 0 1 Y N N -15.105 20.106 -19.664 0.875  -1.157 -4.768  C15 RR6 50 
RR6 C16 C16 C 0 1 Y N N -14.370 19.165 -20.363 0.183  -1.275 -3.604  C16 RR6 51 
RR6 C17 C17 C 0 1 Y N N -14.938 18.511 -21.442 -1.173 -0.938 -3.538  C17 RR6 52 
RR6 C18 C18 C 0 1 Y N N -16.239 18.798 -21.824 -1.838 -0.477 -4.655  C18 RR6 53 
RR6 O28 O28 O 0 1 N N N -16.589 22.018 -18.324 2.238  -0.883 -7.217  O28 RR6 54 
RR6 O37 O37 O 0 1 N N N -18.012 17.072 -22.956 -4.339 -1.243 -5.082  O37 RR6 55 
RR6 O38 O38 O 0 1 N N N -15.984 17.288 -24.101 -3.845 0.028  -3.171  O38 RR6 56 
RR6 O41 O41 O 0 1 N N N -17.575 18.997 -24.199 -3.740 0.986  -5.505  O41 RR6 57 
RR6 S36 S36 S 0 1 N N N -16.998 17.986 -23.368 -3.546 -0.054 -4.558  S36 RR6 58 
RR6 O39 O39 O 0 1 N N N -21.171 20.590 -22.424 -1.814 2.352  -9.643  O39 RR6 59 
RR6 O40 O40 O 0 1 N N N -21.726 20.072 -20.215 -1.188 0.370  -10.733 O40 RR6 60 
RR6 O42 O42 O 0 1 N N N -21.333 22.290 -20.832 -3.328 0.573  -9.408  O42 RR6 61 
RR6 S35 S35 S 0 1 N N N -20.950 20.929 -21.053 -1.949 0.836  -9.627  S35 RR6 62 
RR6 N1  N1  N 0 1 N N N -19.523 22.316 -17.524 2.162  -0.269 -9.526  N1  RR6 63 
RR6 N2  N2  N 0 1 N N N -19.375 22.308 -18.742 0.911  0.038  -9.451  N2  RR6 64 
RR6 N19 N19 N 0 1 N N N -14.173 17.677 -22.225 -1.860 -1.069 -2.330  N19 RR6 65 
RR6 N26 N26 N 0 1 N N N -10.870 16.635 -18.782 -1.792 -1.354 2.355   N26 RR6 66 
RR6 C20 C20 C 0 1 Y N N -13.195 16.748 -21.733 -1.179 -0.960 -1.133  C20 RR6 67 
RR6 N21 N21 N 0 1 Y N N -12.540 17.071 -20.504 -1.806 -1.201 0.013   N21 RR6 68 
RR6 C22 C22 C 0 1 Y N N -11.526 16.235 -19.986 -1.146 -1.100 1.161   C22 RR6 69 
RR6 N23 N23 N 0 1 Y N N -11.154 15.042 -20.700 0.137  -0.747 1.160   N23 RR6 70 
RR6 C24 C24 C 0 1 Y N N -11.803 14.701 -21.952 0.756  -0.504 0.018   C24 RR6 71 
RR6 N25 N25 N 0 1 Y N N -12.830 15.566 -22.460 0.104  -0.608 -1.126  N25 RR6 72 
RR6 H61 H61 H 0 1 N N N -9.735  27.641 -12.236 5.869  -0.538 12.157  H61 RR6 73 
RR6 H62 H62 H 0 1 N N N -8.597  27.033 -10.062 4.655  0.362  14.094  H62 RR6 74 
RR6 H64 H64 H 0 1 N N N -8.525  22.910 -11.290 1.089  0.646  11.774  H64 RR6 75 
RR6 H79 H79 H 0 1 N N N -10.544 25.205 -14.758 4.748  -1.927 9.824   H79 RR6 76 
RR6 H83 H83 H 0 1 N N N -7.393  25.068 -7.133  0.888  0.386  15.968  H83 RR6 77 
RR6 H58 H58 H 0 1 N N N -9.083  17.560 -14.370 -2.818 0.278  6.942   H58 RR6 78 
RR6 H65 H65 H 0 1 N N N -11.480 21.091 -17.888 1.963  -1.628 4.881   H65 RR6 79 
RR6 H66 H66 H 0 1 N N N -11.722 19.110 -19.405 0.748  -1.915 2.792   H66 RR6 80 
RR6 H78 H78 H 0 1 N N N -11.204 22.366 -16.728 2.760  -0.208 7.041   H78 RR6 81 
RR6 H91 H91 H 0 1 N N N -10.515 14.731 -14.612 -5.234 -1.160 4.993   H91 RR6 82 
RR6 H90 H90 H 0 1 N N N -6.936  20.192 -11.121 -2.266 2.679  10.315  H90 RR6 83 
RR6 H11 H11 H 0 1 N N N -20.791 25.423 -14.270 5.902  -0.577 -12.073 H11 RR6 84 
RR6 H12 H12 H 0 1 N N N -23.195 25.110 -14.793 4.702  0.236  -14.057 H12 RR6 85 
RR6 H14 H14 H 0 1 N N N -22.177 22.251 -17.855 1.110  0.584  -11.788 H14 RR6 86 
RR6 H29 H29 H 0 1 N N N -18.168 23.712 -15.912 5.213  -0.133 -9.251  H29 RR6 87 
RR6 H34 H34 H 0 1 N N N -25.792 22.159 -17.744 0.956  0.156  -15.971 H34 RR6 88 
RR6 H8  H8  H 0 1 N N N -18.760 19.361 -22.271 -2.845 0.384  -6.984  H8  RR6 89 
RR6 H15 H15 H 0 1 N N N -14.653 20.626 -18.802 1.922  -1.421 -4.804  H15 RR6 90 
RR6 H16 H16 H 0 1 N N N -13.334 18.936 -20.060 0.686  -1.635 -2.719  H16 RR6 91 
RR6 H28 H28 H 0 1 N N N -15.667 21.904 -18.123 2.736  -0.080 -7.008  H28 RR6 92 
RR6 H37 H37 H 0 1 N N N -18.391 16.666 -23.727 -5.274 -1.002 -5.025  H37 RR6 93 
RR6 H39 H39 H 0 1 N N N -22.092 20.695 -22.630 -2.274 2.665  -10.434 H39 RR6 94 
RR6 H19 H19 H 0 1 N N N -13.697 18.269 -22.905 -2.815 -1.237 -2.330  H19 RR6 95 
RR6 H26 H26 H 0 1 N N N -11.132 15.898 -18.126 -2.715 -1.653 2.354   H26 RR6 96 
RR6 H24 H24 H 0 1 N N N -11.518 13.794 -22.511 1.798  -0.218 0.020   H24 RR6 97 
# 
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 
RR6 C60 C61 DOUB Y N 1   
RR6 C60 C54 SING Y N 2   
RR6 C60 O79 SING N N 3   
RR6 C61 C62 SING Y N 4   
RR6 C61 H61 SING N N 5   
RR6 C62 C63 DOUB Y N 6   
RR6 C62 H62 SING N N 7   
RR6 C63 C64 SING Y N 8   
RR6 C63 S81 SING N N 9   
RR6 C64 C54 DOUB Y N 10  
RR6 C64 H64 SING N N 11  
RR6 C54 N52 SING N N 12  
RR6 O79 H79 SING N N 13  
RR6 O82 S81 DOUB N N 14  
RR6 O83 S81 SING N N 15  
RR6 O83 H83 SING N N 16  
RR6 O84 S81 DOUB N N 17  
RR6 C55 C53 DOUB Y N 18  
RR6 C55 C56 SING Y N 19  
RR6 C55 O78 SING N N 20  
RR6 C53 C59 SING Y N 21  
RR6 C53 N51 SING N N 22  
RR6 C59 C58 DOUB Y N 23  
RR6 C59 S85 SING N N 24  
RR6 C58 C57 SING Y N 25  
RR6 C58 H58 SING N N 26  
RR6 C57 C56 DOUB Y N 27  
RR6 C57 C68 SING Y N 28  
RR6 C56 C65 SING Y N 29  
RR6 C65 C66 DOUB Y N 30  
RR6 C65 H65 SING N N 31  
RR6 C66 C67 SING Y N 32  
RR6 C66 H66 SING N N 33  
RR6 C67 C68 DOUB Y N 34  
RR6 C67 N26 SING N N 35  
RR6 C68 S86 SING N N 36  
RR6 O78 H78 SING N N 37  
RR6 O87 S86 DOUB N N 38  
RR6 O88 S86 DOUB N N 39  
RR6 O91 S86 SING N N 40  
RR6 O91 H91 SING N N 41  
RR6 O89 S85 DOUB N N 42  
RR6 O90 S85 SING N N 43  
RR6 O90 H90 SING N N 44  
RR6 O92 S85 DOUB N N 45  
RR6 N51 N52 DOUB N N 46  
RR6 C10 C11 DOUB Y N 47  
RR6 C10 C4  SING Y N 48  
RR6 C10 O29 SING N N 49  
RR6 C11 C12 SING Y N 50  
RR6 C11 H11 SING N N 51  
RR6 C12 C13 DOUB Y N 52  
RR6 C12 H12 SING N N 53  
RR6 C13 C14 SING Y N 54  
RR6 C13 S31 SING N N 55  
RR6 C14 C4  DOUB Y N 56  
RR6 C14 H14 SING N N 57  
RR6 C4  N1  SING N N 58  
RR6 O29 H29 SING N N 59  
RR6 O32 S31 DOUB N N 60  
RR6 O33 S31 DOUB N N 61  
RR6 O34 S31 SING N N 62  
RR6 O34 H34 SING N N 63  
RR6 C5  C3  DOUB Y N 64  
RR6 C5  C6  SING Y N 65  
RR6 C5  O28 SING N N 66  
RR6 C3  C9  SING Y N 67  
RR6 C3  N2  SING N N 68  
RR6 C9  C8  DOUB Y N 69  
RR6 C9  S35 SING N N 70  
RR6 C8  C7  SING Y N 71  
RR6 C8  H8  SING N N 72  
RR6 C7  C6  DOUB Y N 73  
RR6 C7  C18 SING Y N 74  
RR6 C6  C15 SING Y N 75  
RR6 C15 C16 DOUB Y N 76  
RR6 C15 H15 SING N N 77  
RR6 C16 C17 SING Y N 78  
RR6 C16 H16 SING N N 79  
RR6 C17 C18 DOUB Y N 80  
RR6 C17 N19 SING N N 81  
RR6 C18 S36 SING N N 82  
RR6 O28 H28 SING N N 83  
RR6 O37 S36 SING N N 84  
RR6 O37 H37 SING N N 85  
RR6 O38 S36 DOUB N N 86  
RR6 O41 S36 DOUB N N 87  
RR6 O39 S35 SING N N 88  
RR6 O39 H39 SING N N 89  
RR6 O40 S35 DOUB N N 90  
RR6 O42 S35 DOUB N N 91  
RR6 N1  N2  DOUB N E 92  
RR6 N19 C20 SING N N 93  
RR6 N19 H19 SING N N 94  
RR6 N26 C22 SING N N 95  
RR6 N26 H26 SING N N 96  
RR6 C20 N21 DOUB Y N 97  
RR6 C20 N25 SING Y N 98  
RR6 N21 C22 SING Y N 99  
RR6 C22 N23 DOUB Y N 100 
RR6 N23 C24 SING Y N 101 
RR6 C24 N25 DOUB Y N 102 
RR6 C24 H24 SING N N 103 
# 
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 
RR6 SMILES           ACDLabs              10.04 O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c(cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7 
RR6 InChI            InChI                1.02b 
;InChI=1/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+/f/h38-39,49,52,55,58,61,64H
;
RR6 InChIKey         InChI                1.02b PJONDRDKCIFXDA-AJRVGNGSDD 
RR6 SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(ccc7O)[S](O)(=O)=O)c(cc6c5[S](O)(=O)=O)[S](O)(=O)=O)n4)c(c3cc2[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O 
RR6 SMILES           CACTVS               3.341 Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(ccc7O)[S](O)(=O)=O)c(cc6c5[S](O)(=O)=O)[S](O)(=O)=O)n4)c(c3cc2[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O 
RR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)/N=N/c7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O 
RR6 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)N=Nc7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
RR6 "SYSTEMATIC NAME" ACDLabs              10.04 
;2,2'-(1,3,5-triazine-2,4-diyldiimino)bis{5-hydroxy-6-[(E)-(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid}
;
RR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-hydroxy-2-[[4-[[5-hydroxy-6-(2-hydroxy-5-sulfo-phenyl)diazenyl-1,7-disulfo-naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-6-(2-hydroxy-5-sulfo-phenyl)diazenyl-naphthalene-1,7-disulfonic acid" 
# 
