data_RR1
# 
_chem_comp.id                                    RR1 
_chem_comp.name                                  "5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N8 O10 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "REACTIVE RED 1 DYE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-07 
_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                        612.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RR1 
_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        1I3U 
_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 
RR1 O89  O89  O 0 1 N N N 26.342 17.267 56.443 3.292  0.895  -3.289 O89  RR1 1  
RR1 O90  O90  O 0 1 N N N 26.854 19.433 57.123 3.758  -1.087 -4.455 O90  RR1 2  
RR1 O92  O92  O 0 1 N N N 25.243 18.193 58.258 2.128  -0.996 -2.529 O92  RR1 3  
RR1 S85  S85  S 0 1 N N N 25.811 18.464 56.988 2.733  -0.459 -3.698 S85  RR1 4  
RR1 C10  C10  C 0 1 Y N N 24.493 19.163 55.843 1.414  -0.166 -4.828 C10  RR1 5  
RR1 C11  C11  C 0 1 Y N N 23.195 19.440 56.336 1.667  -0.094 -6.182 C11  RR1 6  
RR1 C12  C12  C 0 1 Y N N 22.207 19.964 55.470 0.632  0.135  -7.072 C12  RR1 7  
RR1 C13  C13  C 0 1 Y N N 22.513 20.213 54.115 -0.663 0.289  -6.611 C13  RR1 8  
RR1 C14  C14  C 0 1 Y N N 23.813 19.935 53.616 -0.932 0.214  -5.261 C14  RR1 9  
RR1 C4   C4   C 0 1 Y N N 24.807 19.410 54.481 0.107  -0.017 -4.356 C4   RR1 10 
RR1 C5   C5   C 0 1 Y N N 28.888 18.695 53.077 -0.572 -0.257 -0.351 C5   RR1 11 
RR1 C3   C3   C 0 1 Y N N 27.772 18.917 52.257 -1.616 -0.025 -1.249 C3   RR1 12 
RR1 C9   C9   C 0 1 Y N N 27.888 18.739 50.868 -2.935 0.131  -0.780 C9   RR1 13 
RR1 C8   C8   C 0 1 Y N N 29.078 18.353 50.273 -3.216 0.060  0.544  C8   RR1 14 
RR1 C7   C7   C 0 1 Y N N 30.202 18.123 51.071 -2.185 -0.172 1.476  C7   RR1 15 
RR1 C6   C6   C 0 1 Y N N 30.117 18.288 52.485 -0.851 -0.327 1.024  C6   RR1 16 
RR1 C15  C15  C 0 1 Y N N 31.204 18.030 53.261 0.174  -0.566 1.963  C15  RR1 17 
RR1 C16  C16  C 0 1 Y N N 32.430 17.652 52.674 -0.138 -0.634 3.306  C16  RR1 18 
RR1 C17  C17  C 0 1 Y N N 32.495 17.503 51.285 -1.450 -0.475 3.737  C17  RR1 19 
RR1 C18  C18  C 0 1 Y N N 31.365 17.728 50.489 -2.460 -0.248 2.850  C18  RR1 20 
RR1 O28  O28  O 0 1 N N N 28.761 18.861 54.423 0.696  -0.408 -0.802 O28  RR1 21 
RR1 O37  O37  O 0 1 N N N 33.832 15.615 50.420 -1.693 0.838  6.026  O37  RR1 22 
RR1 O38  O38  O 0 1 N N N 35.143 16.981 51.286 -3.192 -0.903 5.545  O38  RR1 23 
RR1 O41  O41  O 0 1 N N N 34.088 17.421 49.127 -0.749 -1.310 6.038  O41  RR1 24 
RR1 S36  S36  S 0 1 N N N 34.000 17.022 50.473 -1.813 -0.568 5.459  S36  RR1 25 
RR1 O39  O39  O 0 1 N N N 25.834 20.304 50.050 -4.361 1.928  -2.106 O39  RR1 26 
RR1 O40  O40  O 0 1 N N N 26.778 18.860 48.451 -3.770 -0.074 -3.177 O40  RR1 27 
RR1 O42  O42  O 0 1 N N N 25.462 17.979 50.156 -5.430 0.010  -1.276 O42  RR1 28 
RR1 S35  S35  S 0 1 N N N 26.392 19.001 49.803 -4.237 0.422  -1.930 S35  RR1 29 
RR1 N1   N1   N 0 1 N N N 26.164 19.093 53.969 -0.151 -0.093 -3.016 N1   RR1 30 
RR1 N2   N2   N 0 1 N N N 26.454 19.317 52.815 -1.358 0.049  -2.584 N2   RR1 31 
RR1 N19  N19  N 0 1 N N N 30.992 18.165 54.694 1.491  -0.726 1.539  N19  RR1 32 
RR1 C20  C20  C 0 1 Y N N 31.854 17.766 55.723 2.520  -0.118 2.234  C20  RR1 33 
RR1 N21  N21  N 0 1 Y N N 31.415 18.000 57.021 3.782  -0.338 1.880  N21  RR1 34 
RR1 C22  C22  C 0 1 Y N N 32.161 17.596 58.113 4.771  0.247  2.548  C22  RR1 35 
RR1 N23  N23  N 0 1 Y N N 33.411 16.914 57.921 4.498  1.053  3.569  N23  RR1 36 
RR1 C24  C24  C 0 1 Y N N 33.882 16.657 56.568 3.235  1.273  3.922  C24  RR1 37 
RR1 N25  N25  N 0 1 Y N N 33.090 17.087 55.464 2.246  0.684  3.258  N25  RR1 38 
RR1 NL1  NL1  N 0 1 N N N 35.069 15.972 56.337 2.951  2.110  4.983  NL1  RR1 39 
RR1 NL2  NL2  N 0 1 N N N 31.682 17.862 59.382 6.082  0.017  2.182  NL2  RR1 40 
RR1 H89  H89  H 0 1 N N N 25.649 16.623 56.353 4.014  0.724  -2.670 H89  RR1 41 
RR1 H11  H11  H 0 1 N N N 22.953 19.247 57.394 2.675  -0.214 -6.549 H11  RR1 42 
RR1 H12  H12  H 0 1 N N N 21.195 20.179 55.852 0.836  0.194  -8.131 H12  RR1 43 
RR1 H13  H13  H 0 1 N N N 21.737 20.624 53.447 -1.466 0.468  -7.311 H13  RR1 44 
RR1 H14  H14  H 0 1 N N N 24.050 20.126 52.556 -1.944 0.334  -4.903 H14  RR1 45 
RR1 HC8  HC8  H 0 1 N N N 29.129 18.230 49.178 -4.233 0.182  0.885  HC8  RR1 46 
RR1 H16  H16  H 0 1 N N N 33.325 17.475 53.292 0.643  -0.812 4.029  H16  RR1 47 
RR1 H18  H18  H 0 1 N N N 31.391 17.593 49.394 -3.473 -0.127 3.205  H18  RR1 48 
RR1 H28  H28  H 0 1 N N N 29.516 18.710 54.978 1.094  0.473  -0.817 H28  RR1 49 
RR1 H37  H37  H 0 1 N N N 34.636 15.357 49.985 -1.894 0.777  6.970  H37  RR1 50 
RR1 H39  H39  H 0 1 N N N 25.067 20.438 49.504 -5.077 2.078  -2.738 H39  RR1 51 
RR1 H19  H19  H 0 1 N N N 30.097 17.715 54.888 1.687  -1.266 0.757  H19  RR1 52 
RR1 HL11 1HL1 H 0 0 N N N 35.399 15.791 55.388 3.673  2.537  5.470  HL11 RR1 53 
RR1 HL12 2HL1 H 0 0 N N N 35.019 15.079 56.828 2.030  2.274  5.238  HL12 RR1 54 
RR1 HL21 1HL2 H 0 0 N N N 32.232 17.564 60.187 6.803  0.444  2.669  HL21 RR1 55 
RR1 HL22 2HL2 H 0 0 N N N 30.740 17.478 59.466 6.281  -0.570 1.437  HL22 RR1 56 
# 
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 
RR1 O89 S85  SING N N 1  
RR1 O89 H89  SING N N 2  
RR1 O90 S85  DOUB N N 3  
RR1 O92 S85  DOUB N N 4  
RR1 S85 C10  SING N N 5  
RR1 C10 C11  DOUB Y N 6  
RR1 C10 C4   SING Y N 7  
RR1 C11 C12  SING Y N 8  
RR1 C11 H11  SING N N 9  
RR1 C12 C13  DOUB Y N 10 
RR1 C12 H12  SING N N 11 
RR1 C13 C14  SING Y N 12 
RR1 C13 H13  SING N N 13 
RR1 C14 C4   DOUB Y N 14 
RR1 C14 H14  SING N N 15 
RR1 C4  N1   SING N N 16 
RR1 C5  C3   DOUB Y N 17 
RR1 C5  C6   SING Y N 18 
RR1 C5  O28  SING N N 19 
RR1 C3  C9   SING Y N 20 
RR1 C3  N2   SING N N 21 
RR1 C9  C8   DOUB Y N 22 
RR1 C9  S35  SING N N 23 
RR1 C8  C7   SING Y N 24 
RR1 C8  HC8  SING N N 25 
RR1 C7  C6   DOUB Y N 26 
RR1 C7  C18  SING Y N 27 
RR1 C6  C15  SING Y N 28 
RR1 C15 C16  DOUB Y N 29 
RR1 C15 N19  SING N N 30 
RR1 C16 C17  SING Y N 31 
RR1 C16 H16  SING N N 32 
RR1 C17 C18  DOUB Y N 33 
RR1 C17 S36  SING N N 34 
RR1 C18 H18  SING N N 35 
RR1 O28 H28  SING N N 36 
RR1 O37 S36  SING N N 37 
RR1 O37 H37  SING N N 38 
RR1 O38 S36  DOUB N N 39 
RR1 O41 S36  DOUB N N 40 
RR1 O39 S35  SING N N 41 
RR1 O39 H39  SING N N 42 
RR1 O40 S35  DOUB N N 43 
RR1 O42 S35  DOUB N N 44 
RR1 N1  N2   DOUB N E 45 
RR1 N19 C20  SING N N 46 
RR1 N19 H19  SING N N 47 
RR1 C20 N21  DOUB Y N 48 
RR1 C20 N25  SING Y N 49 
RR1 N21 C22  SING Y N 50 
RR1 C22 N23  DOUB Y N 51 
RR1 C22 NL2  SING N N 52 
RR1 N23 C24  SING Y N 53 
RR1 C24 N25  DOUB Y N 54 
RR1 C24 NL1  SING N N 55 
RR1 NL1 HL11 SING N N 56 
RR1 NL1 HL12 SING N N 57 
RR1 NL2 HL21 SING N N 58 
RR1 NL2 HL22 SING N N 59 
# 
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 
RR1 SMILES           ACDLabs              10.04 O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc(cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3)N)N 
RR1 InChI            InChI                1.02b 
InChI=1/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+/f/h22,29,32,35H,20-21H2 
RR1 InChIKey         InChI                1.02b LOCFSBZWHQIILX-IALUFCSZDQ 
RR1 SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1 
RR1 SMILES           CACTVS               3.341 Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4ccccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[S](O)(=O)=O)n1 
RR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)/N=N/c2c(cc3cc(cc(c3c2O)Nc4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O 
RR1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)N=Nc2c(cc3cc(cc(c3c2O)Nc4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=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 
RR1 "SYSTEMATIC NAME" ACDLabs              10.04 "5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid" 
RR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-sulfophenyl)diazenyl-naphthalene-2,7-disulfonic acid"      
# 
