data_IZ8
# 
_chem_comp.id                                    IZ8 
_chem_comp.name                                  "4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H28 N6 O14 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-04 
_chem_comp.pdbx_modified_date                    2023-07-28 
_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                        872.878 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZ8 
_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        7YNL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
IZ8 C01 C1  C 0 1 N N N 132.782 187.370 155.964 2.989   3.180  0.098  C01 IZ8 1  
IZ8 C02 C2  C 0 1 Y N N 134.005 187.731 156.804 2.515   1.750  0.076  C02 IZ8 2  
IZ8 C03 C3  C 0 1 Y N N 135.198 187.056 156.611 1.173   1.472  0.068  C03 IZ8 3  
IZ8 C04 C4  C 0 1 Y N N 136.317 187.398 157.354 0.733   0.146  0.049  C04 IZ8 4  
IZ8 C05 C5  C 0 1 Y N N 137.679 186.827 156.976 -0.717  -0.153 0.041  C05 IZ8 5  
IZ8 C06 C6  C 0 1 Y N N 138.345 187.357 155.885 -1.644  0.892  0.047  C06 IZ8 6  
IZ8 C07 C7  C 0 1 Y N N 139.681 187.057 155.677 -2.987  0.617  0.039  C07 IZ8 7  
IZ8 C08 C8  C 0 1 Y N N 140.349 186.225 156.561 -3.429  -0.711 0.025  C08 IZ8 8  
IZ8 N09 N1  N 0 1 N N N 141.775 185.996 156.402 -4.766  -0.986 0.017  N09 IZ8 9  
IZ8 N10 N2  N 0 1 N N N 142.250 184.917 156.682 -5.623  -0.022 0.023  N10 IZ8 10 
IZ8 C11 C9  C 0 1 Y N N 143.676 184.692 156.536 -6.956  -0.296 0.015  C11 IZ8 11 
IZ8 C12 C10 C 0 1 Y N N 144.124 183.545 155.889 -7.881  0.750  0.015  C12 IZ8 12 
IZ8 O13 O1  O 0 1 N N N 143.204 182.680 155.283 -7.458  2.037  0.023  O13 IZ8 13 
IZ8 C14 C11 C 0 1 Y N N 145.509 183.209 155.909 -9.255  0.453  0.006  C14 IZ8 14 
IZ8 C15 C12 C 0 1 Y N N 145.984 182.118 155.124 -10.222 1.481  0.005  C15 IZ8 15 
IZ8 N16 N3  N 0 1 N N N 145.044 181.294 154.388 -9.828  2.815  0.013  N16 IZ8 16 
IZ8 C17 C13 C 0 1 Y N N 147.351 181.875 155.026 -11.563 1.150  -0.004 C17 IZ8 17 
IZ8 S18 S1  S 0 1 N N N 147.950 180.464 154.055 -12.776 2.428  -0.005 S18 IZ8 18 
IZ8 O19 O2  O 0 1 N N N 148.318 179.301 154.947 -12.959 2.874  -1.449 O19 IZ8 19 
IZ8 O20 O3  O 0 1 N N N 146.924 180.061 153.024 -13.999 1.820  0.386  O20 IZ8 20 
IZ8 O21 O4  O 0 1 N N N 149.283 180.770 153.411 -12.200 3.529  0.684  O21 IZ8 21 
IZ8 C22 C14 C 0 1 Y N N 148.256 182.699 155.695 -11.965 -0.180 -0.013 C22 IZ8 22 
IZ8 C23 C15 C 0 1 Y N N 147.795 183.763 156.463 -11.051 -1.192 -0.012 C23 IZ8 23 
IZ8 S24 S2  S 0 1 N N N 148.972 184.817 157.354 -11.594 -2.868 -0.023 S24 IZ8 24 
IZ8 O25 O5  O 0 1 N N N 149.721 185.724 156.408 -10.679 -3.591 0.789  O25 IZ8 25 
IZ8 O26 O6  O 0 1 N N N 148.260 185.608 158.423 -12.935 -2.912 0.695  O26 IZ8 26 
IZ8 O27 O7  O 0 1 N N N 150.105 184.003 157.936 -11.854 -3.196 -1.381 O27 IZ8 27 
IZ8 C28 C16 C 0 1 Y N N 146.395 184.012 156.565 -9.678  -0.899 -0.003 C28 IZ8 28 
IZ8 C29 C17 C 0 1 Y N N 145.935 185.187 157.228 -8.719  -1.932 -0.003 C29 IZ8 29 
IZ8 C30 C18 C 0 1 Y N N 144.585 185.514 157.206 -7.396  -1.634 0.001  C30 IZ8 30 
IZ8 C31 C19 C 0 1 Y N N 139.684 185.696 157.653 -2.499  -1.756 0.019  C31 IZ8 31 
IZ8 C32 C20 C 0 1 N N N 140.406 184.737 158.595 -2.972  -3.187 0.003  C32 IZ8 32 
IZ8 C33 C21 C 0 1 Y N N 138.350 185.996 157.861 -1.156  -1.478 0.021  C33 IZ8 33 
IZ8 C34 C22 C 0 1 Y N N 136.238 188.414 158.291 1.661   -0.898 0.036  C34 IZ8 34 
IZ8 C35 C23 C 0 1 Y N N 135.043 189.087 158.483 3.004   -0.623 0.044  C35 IZ8 35 
IZ8 C36 C24 C 0 1 Y N N 133.926 188.748 157.740 3.445   0.705  0.058  C36 IZ8 36 
IZ8 N37 N4  N 0 1 N N N 132.731 189.564 157.829 4.782   0.980  0.060  N37 IZ8 37 
IZ8 N38 N5  N 0 1 N N N 131.640 189.068 157.636 5.639   0.016  0.044  N38 IZ8 38 
IZ8 C39 C25 C 0 1 Y N N 130.573 189.859 157.050 6.973   0.291  0.046  C39 IZ8 39 
IZ8 C40 C26 C 0 1 Y N N 129.345 189.267 156.786 7.897   -0.755 0.028  C40 IZ8 40 
IZ8 O41 O8  O 0 1 N N N 129.219 187.874 156.823 7.475   -2.043 0.009  O41 IZ8 41 
IZ8 C42 C27 C 0 1 Y N N 128.232 190.073 156.391 9.272   -0.459 0.030  C42 IZ8 42 
IZ8 C43 C28 C 0 1 Y N N 126.960 189.472 156.158 10.238  -1.486 0.011  C43 IZ8 43 
IZ8 N44 N6  N 0 1 N N N 126.821 188.028 156.208 9.844   -2.820 -0.009 N44 IZ8 44 
IZ8 C45 C29 C 0 1 Y N N 125.870 190.265 155.810 11.579  -1.156 0.013  C45 IZ8 45 
IZ8 S46 S3  S 0 1 N N N 124.233 189.509 155.600 12.792  -2.433 -0.010 S46 IZ8 46 
IZ8 O47 O9  O 0 1 N N N 123.272 190.463 154.932 14.017  -1.831 0.385  O47 IZ8 47 
IZ8 O48 O10 O 0 1 N N N 124.349 188.216 154.828 12.219  -3.544 0.666  O48 IZ8 48 
IZ8 O49 O11 O 0 1 N N N 123.553 189.292 156.931 12.971  -2.859 -1.461 O49 IZ8 49 
IZ8 C50 C30 C 0 1 Y N N 126.023 191.647 155.690 11.981  0.174  0.033  C50 IZ8 50 
IZ8 C51 C31 C 0 1 Y N N 127.262 192.232 155.917 11.067  1.186  0.051  C51 IZ8 51 
IZ8 S52 S4  S 0 1 N N N 127.450 194.034 155.789 11.610  2.862  0.075  S52 IZ8 52 
IZ8 O53 O12 O 0 1 N N N 128.089 194.428 154.477 12.985  2.834  0.434  O53 IZ8 53 
IZ8 O54 O13 O 0 1 N N N 128.242 194.563 156.962 11.550  3.376  -1.356 O54 IZ8 54 
IZ8 O55 O14 O 0 1 N N N 126.110 194.720 155.679 10.631  3.590  0.804  O55 IZ8 55 
IZ8 C56 C32 C 0 1 Y N N 128.379 191.424 156.272 9.695   0.894  0.049  C56 IZ8 56 
IZ8 C57 C33 C 0 1 Y N N 129.641 192.029 156.543 8.735   1.926  0.068  C57 IZ8 57 
IZ8 C58 C34 C 0 1 Y N N 130.722 191.243 156.928 7.412   1.628  0.060  C58 IZ8 58 
IZ8 H1  H1  H 0 1 N N N 132.201 186.590 156.478 3.101   3.541  -0.924 H1  IZ8 59 
IZ8 H2  H2  H 0 1 N N N 132.155 188.263 155.827 2.259   3.796  0.623  H2  IZ8 60 
IZ8 H3  H3  H 0 1 N N N 133.109 186.997 154.982 3.948   3.237  0.612  H3  IZ8 61 
IZ8 H4  H4  H 0 1 N N N 135.257 186.262 155.881 0.454   2.278  0.078  H4  IZ8 62 
IZ8 H5  H5  H 0 1 N N N 137.823 188.004 155.196 -1.303  1.916  0.058  H5  IZ8 63 
IZ8 H6  H6  H 0 1 N N N 140.202 187.471 154.826 -3.704  1.424  0.044  H6  IZ8 64 
IZ8 H7  H7  H 0 1 N N N 142.330 183.046 155.354 -7.340  2.407  0.908  H7  IZ8 65 
IZ8 H8  H8  H 0 1 N N N 144.112 181.605 154.573 -10.364 3.482  -0.444 H8  IZ8 66 
IZ8 H9  H9  H 0 1 N N N 145.232 181.368 153.409 -9.017  3.079  0.475  H9  IZ8 67 
IZ8 H10 H10 H 0 1 N N N 149.317 182.510 155.617 -13.019 -0.416 -0.020 H10 IZ8 68 
IZ8 H11 H11 H 0 1 N N N 146.636 185.823 157.748 -9.038  -2.963 -0.009 H11 IZ8 69 
IZ8 H12 H12 H 0 1 N N N 144.238 186.405 157.708 -6.670  -2.434 -0.004 H12 IZ8 70 
IZ8 H13 H13 H 0 1 N N N 140.872 185.307 159.412 -3.082  -3.522 -1.028 H13 IZ8 71 
IZ8 H14 H14 H 0 1 N N N 139.684 184.021 159.013 -2.243  -3.816 0.514  H14 IZ8 72 
IZ8 H15 H15 H 0 1 N N N 141.183 184.192 158.039 -3.933  -3.257 0.513  H15 IZ8 73 
IZ8 H16 H16 H 0 1 N N N 137.830 185.583 158.713 -0.438  -2.284 0.012  H16 IZ8 74 
IZ8 H17 H17 H 0 1 N N N 137.108 188.682 158.872 1.319   -1.923 0.021  H17 IZ8 75 
IZ8 H18 H18 H 0 1 N N N 134.983 189.879 159.215 3.720   -1.431 0.035  H18 IZ8 76 
IZ8 H21 H21 H 0 1 N N N 130.041 187.489 157.103 7.350   -2.403 -0.880 H21 IZ8 77 
IZ8 H22 H22 H 0 1 N N N 127.694 187.618 156.473 10.383  -3.478 -0.476 H22 IZ8 78 
IZ8 H23 H23 H 0 1 N N N 126.121 187.784 156.879 9.031   -3.093 0.444  H23 IZ8 79 
IZ8 H24 H24 H 0 1 N N N 125.177 192.262 155.420 13.035  0.411  0.034  H24 IZ8 80 
IZ8 H25 H25 H 0 1 N N N 129.758 193.099 156.449 9.055   2.957  0.083  H25 IZ8 81 
IZ8 H26 H26 H 0 1 N N N 131.678 191.703 157.133 6.687   2.428  0.073  H26 IZ8 82 
IZ8 H27 H27 H 0 1 N N N 149.243 179.106 154.849 -13.611 3.580  -1.563 H27 IZ8 83 
IZ8 H28 H28 H 0 1 N N N 148.422 186.535 158.293 -13.325 -3.796 0.746  H28 IZ8 84 
IZ8 H19 H19 H 0 1 N N N 122.749 189.798 156.963 13.622  -3.563 -1.587 H19 IZ8 85 
IZ8 H20 H20 H 0 1 N N N 127.738 195.233 157.409 11.830  4.296  -1.456 H20 IZ8 86 
# 
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 
IZ8 O20 S18 DOUB N N 1  
IZ8 O21 S18 DOUB N N 2  
IZ8 S18 O19 SING N N 3  
IZ8 S18 C17 SING N N 4  
IZ8 N16 C15 SING N N 5  
IZ8 O53 S52 DOUB N N 6  
IZ8 O48 S46 DOUB N N 7  
IZ8 O47 S46 DOUB N N 8  
IZ8 C17 C15 SING Y N 9  
IZ8 C17 C22 DOUB Y N 10 
IZ8 C15 C14 DOUB Y N 11 
IZ8 O13 C12 SING N N 12 
IZ8 S46 C45 SING N N 13 
IZ8 S46 O49 SING N N 14 
IZ8 C07 C06 DOUB Y N 15 
IZ8 C07 C08 SING Y N 16 
IZ8 O55 S52 DOUB N N 17 
IZ8 C50 C45 DOUB Y N 18 
IZ8 C50 C51 SING Y N 19 
IZ8 C22 C23 SING Y N 20 
IZ8 S52 C51 SING N N 21 
IZ8 S52 O54 SING N N 22 
IZ8 C45 C43 SING Y N 23 
IZ8 C06 C05 SING Y N 24 
IZ8 C12 C14 SING Y N 25 
IZ8 C12 C11 DOUB Y N 26 
IZ8 C14 C28 SING Y N 27 
IZ8 C51 C56 DOUB Y N 28 
IZ8 C01 C02 SING N N 29 
IZ8 C43 N44 SING N N 30 
IZ8 C43 C42 DOUB Y N 31 
IZ8 C56 C42 SING Y N 32 
IZ8 C56 C57 SING Y N 33 
IZ8 C42 C40 SING Y N 34 
IZ8 N09 C08 SING N N 35 
IZ8 N09 N10 DOUB N N 36 
IZ8 O25 S24 DOUB N N 37 
IZ8 C23 C28 DOUB Y N 38 
IZ8 C23 S24 SING N N 39 
IZ8 C11 N10 SING N N 40 
IZ8 C11 C30 SING Y N 41 
IZ8 C57 C58 DOUB Y N 42 
IZ8 C08 C31 DOUB Y N 43 
IZ8 C28 C29 SING Y N 44 
IZ8 C03 C02 DOUB Y N 45 
IZ8 C03 C04 SING Y N 46 
IZ8 C40 O41 SING N N 47 
IZ8 C40 C39 DOUB Y N 48 
IZ8 C02 C36 SING Y N 49 
IZ8 C58 C39 SING Y N 50 
IZ8 C05 C04 SING N N 51 
IZ8 C05 C33 DOUB Y N 52 
IZ8 C39 N38 SING N N 53 
IZ8 C30 C29 DOUB Y N 54 
IZ8 C04 C34 DOUB Y N 55 
IZ8 S24 O27 DOUB N N 56 
IZ8 S24 O26 SING N N 57 
IZ8 N38 N37 DOUB N N 58 
IZ8 C31 C33 SING Y N 59 
IZ8 C31 C32 SING N N 60 
IZ8 C36 N37 SING N N 61 
IZ8 C36 C35 DOUB Y N 62 
IZ8 C34 C35 SING Y N 63 
IZ8 C01 H1  SING N N 64 
IZ8 C01 H2  SING N N 65 
IZ8 C01 H3  SING N N 66 
IZ8 C03 H4  SING N N 67 
IZ8 C06 H5  SING N N 68 
IZ8 C07 H6  SING N N 69 
IZ8 O13 H7  SING N N 70 
IZ8 N16 H8  SING N N 71 
IZ8 N16 H9  SING N N 72 
IZ8 C22 H10 SING N N 73 
IZ8 C29 H11 SING N N 74 
IZ8 C30 H12 SING N N 75 
IZ8 C32 H13 SING N N 76 
IZ8 C32 H14 SING N N 77 
IZ8 C32 H15 SING N N 78 
IZ8 C33 H16 SING N N 79 
IZ8 C34 H17 SING N N 80 
IZ8 C35 H18 SING N N 81 
IZ8 O41 H21 SING N N 82 
IZ8 N44 H22 SING N N 83 
IZ8 N44 H23 SING N N 84 
IZ8 C50 H24 SING N N 85 
IZ8 C57 H25 SING N N 86 
IZ8 C58 H26 SING N N 87 
IZ8 O19 H27 SING N N 88 
IZ8 O26 H28 SING N N 89 
IZ8 O49 H19 SING N N 90 
IZ8 O54 H20 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 
IZ8 InChI            InChI                1.06  "InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+" 
IZ8 InChIKey         InChI                1.06  COXVTLYNGOIATD-HVMBLDELSA-N                                                                                                                                                                                                                                                                                 
IZ8 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4"                                                                                                                                                                                
IZ8 SMILES           CACTVS               3.385 "Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4"                                                                                                                                                                                
IZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)/N=N/c5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O"                                                                                                                                                                                      
IZ8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)N=Nc5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O"                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           IZ8 
_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        "4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IZ8 "Create component" 2022-08-04 PDBJ 
IZ8 "Initial release"  2023-08-02 RCSB 
# 
