data_V7F
# 
_chem_comp.id                                    V7F 
_chem_comp.name                                  "ruthenium polypyridyl complex (lambda 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                     V7F 
_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 
V7F C11  C1  C  0  1 Y N N N N N -10.404 -10.913 -1.938  -2.939 3.207  -1.013 C11  V7F 1  
V7F C12  C2  C  0  1 Y N N N N N -8.576  -12.188 -3.547  -2.595 0.761  -2.170 C12  V7F 2  
V7F C13  C3  C  0  1 Y N N N N N -5.545  -8.585  -5.243  -3.406 -2.794 1.125  C13  V7F 3  
V7F C14  C4  C  0  1 Y N N N N N -10.611 -10.601 -10.147 3.462  -1.046 1.064  C14  V7F 4  
V7F C15  C5  C  0  1 Y N N N N N -7.135  -6.876  -4.738  -3.580 -1.193 2.872  C15  V7F 5  
V7F C16  C6  C  0  1 Y N N N N N -11.948 -12.727 -10.038 4.730  0.258  -0.606 C16  V7F 6  
V7F C17  C7  C  0  1 Y N N N N N -11.969 -8.886  -3.180  -1.449 3.796  1.303  C17  V7F 7  
V7F C18  C8  C  0  1 Y N N N N N -12.207 -13.980 -7.978  3.516  1.554  -2.255 C18  V7F 8  
V7F C19  C9  C  0  1 Y N N N N N -8.168  -7.766  -5.111  -2.579 -0.453 2.255  C19  V7F 9  
V7F C20  C10 C  0  1 Y N N N N N -7.264  -12.664 -6.963  -0.234 -2.017 -2.328 C20  V7F 10 
V7F C21  C11 C  0  1 Y N N N N N -8.706  -12.556 -2.214  -3.493 1.662  -2.730 C21  V7F 11 
V7F C22  C12 C  0  1 Y N N N N N -11.573 -8.448  -5.877  0.227  1.875  2.272  C22  V7F 12 
V7F C23  C13 C  0  1 Y N N N N N -5.062  -11.180 -6.217  -2.176 -3.614 -1.271 C23  V7F 13 
V7F C24  C14 C  0  1 Y N N N N N -4.887  -12.478 -6.725  -1.551 -4.009 -2.462 C24  V7F 14 
V7F C25  C15 C  0  1 Y N N N N N -9.615  -11.948 -1.418  -3.676 2.893  -2.163 C25  V7F 15 
V7F C26  C16 C  0  1 Y N N N N N -10.134 -9.497  -10.879 3.423  -1.925 2.157  C26  V7F 16 
V7F C29  C17 C  0  1 Y N N N N N -12.083 -9.193  -1.784  -2.335 4.744  0.743  C29  V7F 17 
V7F C30  C18 C  0  1 Y N N N N N -12.751 -13.683 -10.671 5.934  0.700  -1.160 C30  V7F 18 
V7F C31  C19 C  0  1 Y N N N N N -11.361 -10.158 -1.193  -3.052 4.460  -0.369 C31  V7F 19 
V7F C32  C20 C  0  1 Y N N N N N -10.390 -9.384  -12.225 4.590  -2.385 2.695  C32  V7F 20 
V7F C33  C21 C  0  1 Y N N N N N -12.727 -7.922  -3.851  -0.699 4.071  2.456  C33  V7F 21 
V7F C34  C22 C  0  1 Y N N N N N -12.508 -7.688  -5.181  0.133  3.094  2.932  C34  V7F 22 
V7F C35  C23 C  0  1 Y N N N N N -12.992 -14.915 -8.621  4.706  1.970  -2.779 C35  V7F 23 
V7F C36  C24 C  0  1 Y N N N N N -11.626 -11.422 -12.166 5.884  -1.137 1.110  C36  V7F 24 
V7F C37  C25 C  0  1 Y N N N N N -13.243 -14.754 -9.959  5.912  1.547  -2.232 C37  V7F 25 
V7F C38  C26 C  0  1 Y N N N N N -11.125 -10.348 -12.853 5.819  -1.992 2.174  C38  V7F 26 
V7F C01  C27 C  0  1 Y N N N N N -10.218 -10.600 -3.299  -2.055 2.231  -0.496 C01  V7F 27 
V7F C02  C28 C  0  1 Y N N N N N -11.688 -12.883 -8.679  3.510  0.690  -1.150 C02  V7F 28 
V7F C03  C29 C  0  1 Y N N N N N -10.846 -11.891 -7.997  2.210  0.266  -0.575 C03  V7F 29 
V7F C04  C30 C  0  1 Y N N N N N -6.386  -10.716 -6.104  -1.765 -2.402 -0.666 C04  V7F 30 
V7F C05  C31 C  0  1 Y N N N N N -5.991  -13.210 -7.093  -0.580 -3.196 -2.979 C05  V7F 31 
V7F C06  C32 C  0  1 Y N N N N N -5.861  -7.281  -4.811  -4.008 -2.369 2.318  C06  V7F 32 
V7F C07  C33 C  0  1 Y N N N N N -10.295 -10.729 -8.736  2.186  -0.553 0.490  C07  V7F 33 
V7F C08  C34 C  0  1 Y N N N N N -11.015 -9.590  -3.934  -1.297 2.530  0.690  C08  V7F 34 
V7F C09  C35 C  0  1 Y N N N N N -11.396 -11.580 -10.794 4.704  -0.654 0.539  C09  V7F 35 
V7F C10  C36 C  0  1 Y N N N N N -6.621  -9.403  -5.627  -2.392 -1.985 0.559  C10  V7F 36 
V7F C27  C37 C  0  1 Y N N N N N -4.216  -9.110  -5.347  -3.788 -3.992 0.481  C27  V7F 37 
V7F C28  C38 C  0  1 Y N N N N N -3.988  -10.340 -5.806  -3.195 -4.387 -0.669 C28  V7F 38 
V7F N01  N1  N  1  1 Y N N N N N -7.928  -8.998  -5.553  -2.017 -0.860 1.128  N01  V7F 39 
V7F N02  N2  N  -1 1 N N N N N N -9.575  -9.949  -7.995  0.940  -0.912 1.027  N02  V7F 40 
V7F N03  N3  N  1  1 Y N N N N N -9.311  -11.225 -4.087  -1.910 1.061  -1.078 N03  V7F 41 
V7F N04  N4  N  -1 1 N N N N N N -10.501 -11.933 -6.746  0.988  0.693  -1.114 N04  V7F 42 
V7F N05  N5  N  1  1 Y N N N N N -10.821 -9.380  -5.264  -0.478 1.628  1.181  N05  V7F 43 
V7F N06  N6  N  1  1 Y N N N N N -7.486  -11.429 -6.491  -0.825 -1.653 -1.202 N06  V7F 44 
V7F RU01 RU1 RU 0  0 N N N N N N -9.274  -10.499 -6.060  -0.554 -0.023 -0.013 RU01 V7F 45 
V7F H03  H1  H  0  1 N N N N N N -7.854  -12.702 -4.163  -2.458 -0.209 -2.632 H03  V7F 46 
V7F H04  H2  H  0  1 N N N N N N -7.371  -5.879  -4.397  -4.022 -0.836 3.792  H04  V7F 47 
V7F H05  H3  H  0  1 N N N N N N -11.991 -14.094 -6.926  2.586  1.888  -2.689 H05  V7F 48 
V7F H06  H4  H  0  1 N N N N N N -9.192  -7.433  -5.034  -2.251 0.475  2.705  H06  V7F 49 
V7F H07  H5  H  0  1 N N N N N N -8.113  -13.263 -7.256  0.535  -1.384 -2.752 H07  V7F 50 
V7F H08  H6  H  0  1 N N N N N N -8.076  -13.334 -1.810  -4.044 1.388  -3.618 H08  V7F 51 
V7F H09  H7  H  0  1 N N N N N N -11.448 -8.285  -6.937  0.889  1.111  2.660  H09  V7F 52 
V7F H10  H8  H  0  1 N N N N N N -3.896  -12.896 -6.825  -1.827 -4.924 -2.954 H10  V7F 53 
V7F H11  H9  H  0  1 N N N N N N -9.732  -12.258 -0.390  -4.366 3.601  -2.588 H11  V7F 54 
V7F H25  H10 H  0  1 N N N N N N -9.561  -8.731  -10.378 2.476  -2.237 2.569  H25  V7F 55 
V7F H14  H11 H  0  1 N N N N N N -12.778 -8.625  -1.184  -2.441 5.715  1.209  H14  V7F 56 
V7F H15  H12 H  0  1 N N N N N N -12.985 -13.580 -11.720 6.875  0.377  -0.742 H15  V7F 57 
V7F H16  H13 H  0  1 N N N N N N -11.505 -10.366 -0.143  -3.724 5.207  -0.772 H16  V7F 58 
V7F H17  H14 H  0  1 N N N N N N -10.012 -8.539  -12.781 4.560  -3.064 3.536  H17  V7F 59 
V7F H18  H15 H  0  1 N N N N N N -13.484 -7.363  -3.321  -0.777 5.022  2.953  H18  V7F 60 
V7F H19  H16 H  0  1 N N N N N N -13.061 -6.913  -5.691  0.721  3.270  3.821  H19  V7F 61 
V7F H20  H17 H  0  1 N N N N N N -13.400 -15.757 -8.081  4.711  2.639  -3.629 H20  V7F 62 
V7F H21  H18 H  0  1 N N N N N N -12.210 -12.162 -12.693 6.842  -0.837 0.714  H21  V7F 63 
V7F H22  H19 H  0  1 N N N N N N -13.845 -15.490 -10.471 6.843  1.893  -2.660 H22  V7F 64 
V7F H23  H20 H  0  1 N N N N N N -11.315 -10.262 -13.913 6.731  -2.368 2.617  H23  V7F 65 
V7F H01  H21 H  0  1 N N N N N N -5.870  -14.210 -7.483  -0.078 -3.469 -3.896 H01  V7F 66 
V7F H02  H22 H  0  1 N N N N N N -5.068  -6.602  -4.536  -4.784 -2.951 2.784  H02  V7F 67 
V7F H12  H23 H  0  1 N N N N N N -3.380  -8.495  -5.047  -4.568 -4.606 0.914  H12  V7F 68 
V7F H13  H24 H  0  1 N N N N N N -2.974  -10.705 -5.867  -3.508 -5.312 -1.137 H13  V7F 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 
V7F C11 C25  DOUB Y N 1  
V7F C11 C31  SING Y N 2  
V7F C11 C01  SING Y N 3  
V7F C12 C21  DOUB Y N 4  
V7F C12 N03  SING Y N 5  
V7F C13 C06  DOUB Y N 6  
V7F C13 C10  SING Y N 7  
V7F C13 C27  SING Y N 8  
V7F C14 C26  DOUB Y N 9  
V7F C14 C07  SING Y N 10 
V7F C14 C09  SING Y N 11 
V7F C15 C19  DOUB Y N 12 
V7F C15 C06  SING Y N 13 
V7F C16 C30  DOUB Y N 14 
V7F C16 C02  SING Y N 15 
V7F C16 C09  SING Y N 16 
V7F C17 C29  SING Y N 17 
V7F C17 C33  DOUB Y N 18 
V7F C17 C08  SING Y N 19 
V7F C18 C35  SING Y N 20 
V7F C18 C02  DOUB Y N 21 
V7F C19 N01  SING Y N 22 
V7F C20 C05  DOUB Y N 23 
V7F C20 N06  SING Y N 24 
V7F C21 C25  SING Y N 25 
V7F C22 C34  DOUB Y N 26 
V7F C22 N05  SING Y N 27 
V7F C23 C24  DOUB Y N 28 
V7F C23 C04  SING Y N 29 
V7F C23 C28  SING Y N 30 
V7F C24 C05  SING Y N 31 
V7F C26 C32  SING Y N 32 
V7F C29 C31  DOUB Y N 33 
V7F C30 C37  SING Y N 34 
V7F C32 C38  DOUB Y N 35 
V7F C33 C34  SING Y N 36 
V7F C35 C37  DOUB Y N 37 
V7F C36 C38  SING Y N 38 
V7F C36 C09  DOUB Y N 39 
V7F C01 C08  SING Y N 40 
V7F C01 N03  DOUB Y N 41 
V7F C02 C03  SING Y N 42 
V7F C03 C07  DOUB Y N 43 
V7F C03 N04  SING N N 44 
V7F C04 C10  SING Y N 45 
V7F C04 N06  DOUB Y N 46 
V7F C07 N02  SING N N 47 
V7F C08 N05  DOUB Y N 48 
V7F C10 N01  DOUB Y N 49 
V7F C27 C28  DOUB Y N 50 
V7F N01 RU01 SING N N 51 
V7F N02 RU01 SING N N 52 
V7F N03 RU01 SING N N 53 
V7F N04 RU01 SING N N 54 
V7F N05 RU01 SING N N 55 
V7F N06 RU01 SING N N 56 
V7F C12 H03  SING N N 57 
V7F C15 H04  SING N N 58 
V7F C18 H05  SING N N 59 
V7F C19 H06  SING N N 60 
V7F C20 H07  SING N N 61 
V7F C21 H08  SING N N 62 
V7F C22 H09  SING N N 63 
V7F C24 H10  SING N N 64 
V7F C25 H11  SING N N 65 
V7F C26 H25  SING N N 66 
V7F C29 H14  SING N N 67 
V7F C30 H15  SING N N 68 
V7F C31 H16  SING N N 69 
V7F C32 H17  SING N N 70 
V7F C33 H18  SING N N 71 
V7F C34 H19  SING N N 72 
V7F C35 H20  SING N N 73 
V7F C36 H21  SING N N 74 
V7F C37 H22  SING N N 75 
V7F C38 H23  SING N N 76 
V7F C05 H01  SING N N 77 
V7F C06 H02  SING N N 78 
V7F C27 H12  SING N N 79 
V7F C28 H13  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 
V7F 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" 
V7F InChIKey         InChI                1.06  SKXAWXSJDKGLCH-UHFFFAOYSA-N                                                                                                                       
V7F 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"                                      
V7F SMILES           CACTVS               3.385 "[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12"                                      
V7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2"                                                
V7F 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 
V7F "Create component" 2023-02-23 PDBE 
V7F "Modify name"      2023-11-13 PDBE 
V7F "Initial release"  2024-03-06 RCSB 
# 
