data_V70
# 
_chem_comp.id                                    V70 
_chem_comp.name                                  "ruthenium polypyridyl complex (delta enantiomer)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H24 N6 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2023-02-23 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        665.707 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V70 
_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        8CMM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
V70 C01  C1  C  0  1 Y N N N N N -18.044 -12.789 -16.128 -2.311 2.054  0.541  C01  V70 1  
V70 C02  C2  C  0  1 Y N N N N N -16.373 -13.338 -10.224 3.474  0.957  1.087  C02  V70 2  
V70 C03  C3  C  0  1 Y N N N N N -16.068 -12.803 -11.531 2.193  0.481  0.510  C03  V70 3  
V70 C04  C4  C  0  1 Y N N N N N -13.088 -12.956 -15.235 -1.418 -2.505 0.692  C04  V70 4  
V70 C05  C5  C  0  1 Y N N N N N -12.543 -15.222 -13.913 -0.066 -3.109 2.972  C05  V70 5  
V70 C06  C6  C  0  1 Y N N N N N -12.918 -9.962  -17.405 -3.733 -2.799 -2.220 C06  V70 6  
V70 C07  C7  C  0  1 Y N N N N N -15.279 -11.565 -11.630 2.206  -0.335 -0.556 C07  V70 7  
V70 C08  C8  C  0  1 Y N N N N N -18.346 -11.567 -15.460 -1.658 2.438  -0.682 C08  V70 8  
V70 C09  C9  C  0  1 Y N N N N N -15.148 -11.384 -9.176  4.726  -0.343 -0.598 C09  V70 9  
V70 C10  C10 C  0  1 Y N N N N N -13.418 -11.755 -15.925 -2.135 -2.184 -0.512 C10  V70 10 
V70 C11  C11 C  0  1 Y N N N N N -18.956 -13.273 -17.079 -3.293 2.908  1.097  C11  V70 11 
V70 C12  C12 C  0  1 Y N N N N N -16.573 -14.547 -16.418 -2.557 0.551  2.255  C12  V70 12 
V70 C13  C13 C  0  1 Y N N N N N -12.483 -11.143 -16.775 -3.037 -3.133 -1.049 C13  V70 13 
V70 C14  C14 C  0  1 Y N N N N N -14.833 -10.861 -10.433 3.501  -0.771 -1.134 C14  V70 14 
V70 C15  C15 C  0  1 Y N N N N N -14.160 -9.482  -17.191 -3.501 -1.573 -2.780 C15  V70 15 
V70 C16  C16 C  0  1 Y N N N N N -15.924 -12.645 -9.083  4.712  0.558  0.556  C16  V70 16 
V70 C17  C17 C  0  1 Y N N N N N -19.533 -10.857 -15.733 -2.022 3.658  -1.300 C17  V70 17 
V70 C18  C18 C  0  1 Y N N N N N -17.105 -14.520 -10.145 3.446  1.827  2.187  C18  V70 18 
V70 C19  C19 C  0  1 Y N N N N N -15.043 -10.156 -16.318 -2.595 -0.696 -2.193 C19  V70 19 
V70 C20  C20 C  0  1 Y N N N N N -13.776 -14.611 -13.782 0.090  -1.897 2.309  C20  V70 20 
V70 C21  C21 C  0  1 Y N N N N N -17.420 -15.104 -17.379 -3.526 1.339  2.866  C21  V70 21 
V70 C22  C22 C  0  1 Y N N N N N -17.650 -9.984  -13.907 -0.113 1.994  -2.313 C22  V70 22 
V70 C23  C23 C  0  1 Y N N N N N -11.811 -13.521 -15.416 -1.631 -3.762 1.307  C23  V70 23 
V70 C24  C24 C  0  1 Y N N N N N -11.558 -14.702 -14.714 -0.923 -4.055 2.482  C24  V70 24 
V70 C25  C25 C  0  1 Y N N N N N -18.591 -14.488 -17.705 -3.906 2.524  2.298  C25  V70 25 
V70 C26  C26 C  0  1 Y N N N N N -14.101 -9.675  -10.488 3.498  -1.637 -2.238 C26  V70 26 
V70 C27  C27 C  0  1 Y N N N N N -11.202 -11.740 -16.943 -3.214 -4.376 -0.402 C27  V70 27 
V70 C28  C28 C  0  1 Y N N N N N -10.890 -12.872 -16.298 -2.538 -4.679 0.731  C28  V70 28 
V70 C29  C29 C  0  1 Y N N N N N -20.422 -11.392 -16.714 -3.017 4.472  -0.714 C29  V70 29 
V70 C30  C30 C  0  1 Y N N N N N -16.236 -13.209 -7.840  5.898  1.022  1.132  C30  V70 30 
V70 C31  C31 C  0  1 Y N N N N N -20.158 -12.541 -17.355 -3.627 4.113  0.439  C31  V70 31 
V70 C32  C32 C  0  1 Y N N N N N -13.701 -9.043  -9.330  4.682  -2.052 -2.773 C32  V70 32 
V70 C33  C33 C  0  1 Y N N N N N -19.746 -9.660  -15.046 -1.371 4.021  -2.488 C33  V70 33 
V70 C34  C34 C  0  1 Y N N N N N -18.807 -9.235  -14.129 -0.414 3.177  -2.980 C34  V70 34 
V70 C35  C35 C  0  1 Y N N N N N -17.383 -15.045 -8.894  4.617  2.268  2.729  C35  V70 35 
V70 C36  C36 C  0  1 Y N N N N N -14.730 -10.703 -8.022  5.925  -0.782 -1.165 C36  V70 36 
V70 C37  C37 C  0  1 Y N N N N N -16.943 -14.387 -7.769  5.842  1.865  2.205  C37  V70 37 
V70 C38  C38 C  0  1 Y N N N N N -14.008 -9.571  -8.118  5.894  -1.627 -2.239 C38  V70 38 
V70 N01  N1  N  1  1 Y N N N N N -14.691 -11.289 -15.723 -1.939 -1.019 -1.091 N01  V70 39 
V70 N02  N2  N  -1 1 N N N N N N -15.059 -11.253 -12.855 0.979  -0.762 -1.083 N02  V70 40 
V70 N03  N3  N  1  1 Y N N N N N -16.864 -13.404 -15.812 -1.982 0.922  1.123  N03  V70 41 
V70 N04  N4  N  -1 1 N N N N N N -16.437 -13.303 -12.671 0.953  0.847  1.054  N04  V70 42 
V70 N05  N5  N  1  1 Y N N N N N -17.428 -11.141 -14.560 -0.736 1.653  -1.198 N05  V70 43 
V70 N06  N6  N  1  1 Y N N N N N -14.070 -13.495 -14.430 -0.576 -1.632 1.197  N06  V70 44 
V70 RU01 RU1 RU 0  0 N N N N N N -15.813 -12.416 -14.348 -0.554 0.011  -0.009 RU01 V70 45 
V70 H01  H1  H  0  1 N N N N N N -12.350 -16.135 -13.369 0.494  -3.302 3.876  H01  V70 46 
V70 H02  H2  H  0  1 N N N N N N -12.249 -9.434  -18.068 -4.428 -3.489 -2.666 H02  V70 47 
V70 H03  H3  H  0  1 N N N N N N -15.658 -15.060 -16.162 -2.268 -0.386 2.714  H03  V70 48 
V70 H04  H4  H  0  1 N N N N N N -14.481 -8.579  -17.689 -4.022 -1.283 -3.681 H04  V70 49 
V70 H05  H5  H  0  1 N N N N N N -17.449 -15.017 -11.040 2.502  2.148  2.601  H05  V70 50 
V70 H06  H6  H  0  1 N N N N N N -16.023 -9.742  -16.131 -2.424 0.271  -2.648 H06  V70 51 
V70 H07  H7  H  0  1 N N N N N N -14.518 -15.055 -13.135 0.771  -1.157 2.709  H07  V70 52 
V70 H08  H8  H  0  1 N N N N N N -17.145 -16.028 -17.866 -3.977 1.013  3.792  H08  V70 53 
V70 H09  H9  H  0  1 N N N N N N -16.918 -9.628  -13.197 0.649  1.339  -2.717 H09  V70 54 
V70 H10  H10 H  0  1 N N N N N N -10.602 -15.198 -14.800 -1.051 -4.999 2.983  H10  V70 55 
V70 H11  H11 H  0  1 N N N N N N -19.243 -14.929 -18.444 -4.654 3.145  2.761  H11  V70 56 
V70 H25  H12 H  0  1 N N N N N N -13.845 -9.248  -11.446 2.564  -1.975 -2.661 H25  V70 57 
V70 H12  H13 H  0  1 N N N N N N -10.476 -11.277 -17.595 -3.902 -5.100 -0.818 H12  V70 58 
V70 H13  H14 H  0  1 N N N N N N -9.913  -13.308 -16.448 -2.695 -5.640 1.202  H13  V70 59 
V70 H14  H15 H  0  1 N N N N N N -21.331 -10.858 -16.946 -3.296 5.401  -1.194 H14  V70 60 
V70 H15  H16 H  0  1 N N N N N N -15.920 -12.717 -6.932  6.852  0.715  0.732  H15  V70 61 
V70 H16  H17 H  0  1 N N N N N N -20.858 -12.918 -18.086 -4.383 4.761  0.864  H16  V70 62 
V70 H17  H18 H  0  1 N N N N N N -13.140 -8.122  -9.388  4.680  -2.723 -3.622 H17  V70 63 
V70 H18  H19 H  0  1 N N N N N N -20.635 -9.074  -15.230 -1.618 4.936  -2.996 H18  V70 64 
V70 H19  H20 H  0  1 N N N N N N -18.968 -8.319  -13.580 0.111  3.428  -3.891 H19  V70 65 
V70 H20  H21 H  0  1 N N N N N N -17.941 -15.965 -8.802  4.595  2.939  3.578  H20  V70 66 
V70 H21  H22 H  0  1 N N N N N N -14.990 -11.091 -7.048  6.870  -0.457 -0.757 H21  V70 67 
V70 H22  H23 H  0  1 N N N N N N -17.160 -14.809 -6.799  6.758  2.224  2.653  H22  V70 68 
V70 H23  H24 H  0  1 N N N N N N -13.669 -9.077  -7.220  6.821  -1.968 -2.678 H23  V70 69 
# 
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 
V70 C01 C08  DOUB Y N 1  
V70 C01 C11  SING Y N 2  
V70 C01 N03  SING Y N 3  
V70 C02 C03  DOUB Y N 4  
V70 C02 C16  SING Y N 5  
V70 C02 C18  SING Y N 6  
V70 C03 C07  SING Y N 7  
V70 C03 N04  SING N N 8  
V70 C04 C10  DOUB Y N 9  
V70 C04 C23  SING Y N 10 
V70 C04 N06  SING Y N 11 
V70 C05 C20  SING Y N 12 
V70 C05 C24  DOUB Y N 13 
V70 C06 C13  SING Y N 14 
V70 C06 C15  DOUB Y N 15 
V70 C07 C14  DOUB Y N 16 
V70 C07 N02  SING N N 17 
V70 C08 C17  SING Y N 18 
V70 C08 N05  SING Y N 19 
V70 C09 C14  SING Y N 20 
V70 C09 C16  DOUB Y N 21 
V70 C09 C36  SING Y N 22 
V70 C10 C13  SING Y N 23 
V70 C10 N01  SING Y N 24 
V70 C11 C25  SING Y N 25 
V70 C11 C31  DOUB Y N 26 
V70 C12 C21  SING Y N 27 
V70 C12 N03  DOUB Y N 28 
V70 C13 C27  DOUB Y N 29 
V70 C14 C26  SING Y N 30 
V70 C15 C19  SING Y N 31 
V70 C16 C30  SING Y N 32 
V70 C17 C29  DOUB Y N 33 
V70 C17 C33  SING Y N 34 
V70 C18 C35  DOUB Y N 35 
V70 C19 N01  DOUB Y N 36 
V70 C20 N06  DOUB Y N 37 
V70 C21 C25  DOUB Y N 38 
V70 C22 C34  SING Y N 39 
V70 C22 N05  DOUB Y N 40 
V70 C23 C24  SING Y N 41 
V70 C23 C28  DOUB Y N 42 
V70 C26 C32  DOUB Y N 43 
V70 C27 C28  SING Y N 44 
V70 C29 C31  SING Y N 45 
V70 C30 C37  DOUB Y N 46 
V70 C32 C38  SING Y N 47 
V70 C33 C34  DOUB Y N 48 
V70 C35 C37  SING Y N 49 
V70 C36 C38  DOUB Y N 50 
V70 N01 RU01 SING N N 51 
V70 N02 RU01 SING N N 52 
V70 N03 RU01 SING N N 53 
V70 N04 RU01 SING N N 54 
V70 N05 RU01 SING N N 55 
V70 N06 RU01 SING N N 56 
V70 C05 H01  SING N N 57 
V70 C06 H02  SING N N 58 
V70 C12 H03  SING N N 59 
V70 C15 H04  SING N N 60 
V70 C18 H05  SING N N 61 
V70 C19 H06  SING N N 62 
V70 C20 H07  SING N N 63 
V70 C21 H08  SING N N 64 
V70 C22 H09  SING N N 65 
V70 C24 H10  SING N N 66 
V70 C25 H11  SING N N 67 
V70 C26 H25  SING N N 68 
V70 C27 H12  SING N N 69 
V70 C28 H13  SING N N 70 
V70 C29 H14  SING N N 71 
V70 C30 H15  SING N N 72 
V70 C31 H16  SING N N 73 
V70 C32 H17  SING N N 74 
V70 C33 H18  SING N N 75 
V70 C34 H19  SING N N 76 
V70 C35 H20  SING N N 77 
V70 C36 H21  SING N N 78 
V70 C37 H22  SING N N 79 
V70 C38 H23  SING N N 80 
# 
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 
V70 InChI            InChI                1.06  "InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;2*1-8H;/q-2;;;+4" 
V70 InChIKey         InChI                1.06  SKXAWXSJDKGLCH-UHFFFAOYSA-N                                                                                                                       
V70 SMILES_CANONICAL CACTVS               3.385 "[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12"                                      
V70 SMILES           CACTVS               3.385 "[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12"                                      
V70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2"                                                
V70 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2"                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V70 "Create component" 2023-02-23 PDBE 
V70 "Modify name"      2023-11-13 PDBE 
V70 "Initial release"  2024-03-06 RCSB 
# 
