data_E52
# 
_chem_comp.id                                    E52 
_chem_comp.name                                  "Methylated Ruthenium Pyridocarbazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H23 F N4 O7 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        659.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E52 
_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        3CST 
_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 
E52 C1   C1   C  0 1 Y N N 51.510 15.834 28.980 51.510 15.834 28.980 C1   E52 1  
E52 C2   C2   C  0 1 Y N N 51.987 16.994 29.781 51.987 16.994 29.781 C2   E52 2  
E52 C3   C3   C  0 1 Y N N 51.180 17.672 30.747 51.180 17.672 30.747 C3   E52 3  
E52 C4   C4   C  0 1 Y N N 49.910 17.156 30.953 49.910 17.156 30.953 C4   E52 4  
E52 C5   C5   C  0 1 Y N N 49.397 16.062 30.159 49.397 16.062 30.159 C5   E52 5  
E52 C6   C6   C  0 1 Y N N 50.192 15.325 29.158 50.192 15.325 29.158 C6   E52 6  
E52 C7   C7   C  0 1 N N N 45.013 12.120 28.751 45.013 12.120 28.751 C7   E52 7  
E52 C8   C8   C  0 1 Y N N 47.858 16.676 31.524 47.858 16.676 31.524 C8   E52 8  
E52 C9   C9   C  0 1 Y N N 48.065 15.731 30.516 48.065 15.731 30.516 C9   E52 9  
E52 C10  C10  C  0 1 Y N N 46.726 16.853 32.218 46.726 16.853 32.218 C10  E52 10 
E52 C11  C11  C  0 1 Y N N 45.585 15.899 31.922 45.585 15.899 31.922 C11  E52 11 
E52 C12  C12  C  0 1 Y N N 45.752 14.908 30.931 45.752 14.908 30.931 C12  E52 12 
E52 C13  C13  C  0 1 Y N N 46.924 14.817 30.259 46.924 14.817 30.259 C13  E52 13 
E52 C14  C14  C  0 1 N N N 46.849 13.660 29.251 46.849 13.660 29.251 C14  E52 14 
E52 C15  C15  C  0 1 Y N N 45.569 18.059 33.855 45.569 18.059 33.855 C15  E52 15 
E52 C16  C16  C  0 1 Y N N 44.426 17.165 33.618 44.426 17.165 33.618 C16  E52 16 
E52 C17  C17  C  0 1 Y N N 44.427 16.116 32.700 44.427 16.116 32.700 C17  E52 17 
E52 C18  C18  C  0 1 N N N 44.823 13.872 30.409 44.823 13.872 30.409 C18  E52 18 
E52 F    F    F  0 1 N N N 43.416 17.342 34.262 43.416 17.342 34.262 F    E52 19 
E52 N20  N20  N  0 1 Y N N 46.676 17.901 33.188 46.676 17.901 33.188 N20  E52 20 
E52 N21  N21  N  0 1 Y N N 48.884 17.545 31.745 48.884 17.545 31.745 N21  E52 21 
E52 N22  N22  N  0 1 N N N 45.599 13.239 29.484 45.599 13.239 29.484 N22  E52 22 
E52 O23  O23  O  0 1 N N N 52.326 15.224 28.007 52.326 15.224 28.007 O23  E52 23 
E52 O24  O24  O  0 1 N N N 43.706 13.628 30.700 43.706 13.628 30.700 O24  E52 24 
E52 O25  O25  O  0 1 N N N 47.539 13.140 28.442 47.539 13.140 28.442 O25  E52 25 
E52 RU   RU   RU 0 0 N N N 48.385 18.871 33.210 48.385 18.871 33.210 RU   E52 26 
E52 C27  C27  C  0 1 N N N 48.156 20.272 31.882 48.156 20.272 31.882 C27  E52 27 
E52 O28  O28  O  0 1 N N N 47.818 21.122 31.180 47.818 21.122 31.180 O28  E52 28 
E52 C29  C29  C  0 1 N N N 49.414 20.179 34.398 49.414 20.179 34.398 C29  E52 29 
E52 C30  C30  C  0 1 N N N 48.258 19.812 35.021 48.258 19.812 35.021 C30  E52 30 
E52 C31  C31  C  0 1 N N N 48.247 18.372 35.183 48.247 18.372 35.183 C31  E52 31 
E52 C32  C32  C  0 1 N N N 49.470 17.865 34.621 49.470 17.865 34.621 C32  E52 32 
E52 C33  C33  C  0 1 N N N 50.190 18.919 34.142 50.190 18.919 34.142 C33  E52 33 
E52 C34  C34  C  0 1 N N N 47.175 20.712 35.475 47.175 20.712 35.475 C34  E52 34 
E52 C35  C35  C  0 1 N N N 46.574 23.162 35.626 46.574 23.162 35.626 C35  E52 35 
E52 C36  C36  C  0 1 N N N 47.188 23.791 36.891 47.188 23.791 36.891 C36  E52 36 
E52 C37  C37  C  0 1 N N N 45.101 22.824 35.898 45.101 22.824 35.898 C37  E52 37 
E52 C38  C38  C  0 1 N N N 46.654 24.155 34.457 46.654 24.155 34.457 C38  E52 38 
E52 N39  N39  N  0 1 N N N 47.432 22.031 35.234 47.432 22.031 35.234 N39  E52 39 
E52 O40  O40  O  0 1 N N N 46.160 20.299 36.005 46.160 20.299 36.005 O40  E52 40 
E52 O41  O41  O  0 1 N N N 44.589 22.001 34.870 44.589 22.001 34.870 O41  E52 41 
E52 O42  O42  O  0 1 N N N 48.008 24.346 34.092 48.008 24.346 34.092 O42  E52 42 
E52 H2   H2   H  0 1 N N N 52.997 17.342 29.624 52.997 17.342 29.624 H2   E52 43 
E52 H3   H3   H  0 1 N N N 51.539 18.537 31.285 51.539 18.537 31.285 H3   E52 44 
E52 H6   H6   H  0 1 N N N 49.809 14.477 28.610 49.809 14.477 28.610 H6   E52 45 
E52 H7   H7   H  0 1 N N N 44.866 12.407 27.699 44.866 12.407 27.699 H7   E52 46 
E52 H7A  H7A  H  0 1 N N N 45.689 11.254 28.803 45.689 11.254 28.803 H7A  E52 47 
E52 H7B  H7B  H  0 1 N N N 44.043 11.857 29.198 44.043 11.857 29.198 H7B  E52 48 
E52 H15  H15  H  0 1 N N N 45.490 18.850 34.586 45.490 18.850 34.586 H15  E52 49 
E52 H17  H17  H  0 1 N N N 43.560 15.482 32.586 43.560 15.482 32.586 H17  E52 50 
E52 HO23 HO23 H  0 0 N N N 51.824 15.087 27.213 51.824 15.087 27.212 HO23 E52 51 
E52 H36  H36  H  0 1 N N N 47.334 23.012 37.654 47.334 23.013 37.654 H36  E52 52 
E52 H36A H36A H  0 0 N N N 48.158 24.246 36.641 48.158 24.246 36.640 H36A E52 53 
E52 H36B H36B H  0 0 N N N 46.510 24.564 37.282 46.510 24.564 37.282 H36B E52 54 
E52 H37  H37  H  0 1 N N N 45.023 22.294 36.859 45.023 22.294 36.859 H37  E52 55 
E52 H37A H37A H  0 0 N N N 44.520 23.757 35.933 44.520 23.757 35.933 H37A E52 56 
E52 H38  H38  H  0 1 N N N 46.095 23.755 33.598 46.096 23.756 33.598 H38  E52 57 
E52 H38A H38A H  0 0 N N N 46.217 25.117 34.763 46.217 25.117 34.763 H38A E52 58 
E52 HN39 HN39 H  0 0 N N N 48.278 22.249 34.748 48.278 22.249 34.748 HN39 E52 59 
E52 HO41 HO41 H  0 0 N N N 44.474 22.515 34.080 44.474 22.515 34.080 HO41 E52 60 
E52 HO42 HO42 H  0 0 N N N 48.078 24.389 33.146 48.078 24.389 33.146 HO42 E52 61 
E52 H20  H20  H  0 1 N N N 49.882 21.160 34.563 49.882 21.160 34.563 H20  E52 62 
E52 H21  H21  H  0 1 N N N 47.725 17.872 36.012 47.725 17.872 36.012 H21  E52 63 
E52 H22  H22  H  0 1 N N N 49.953 16.948 34.990 49.953 16.948 34.990 H22  E52 64 
E52 H23  H23  H  0 1 N N N 51.289 18.895 34.106 51.289 18.895 34.106 H23  E52 65 
# 
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 
E52 O23 C1   SING Y N 1  
E52 C1  C6   DOUB Y N 2  
E52 C1  C2   SING Y N 3  
E52 C2  C3   DOUB N N 4  
E52 C2  H2   SING Y N 5  
E52 C3  C4   SING N N 6  
E52 C3  H3   SING Y N 7  
E52 C5  C4   DOUB Y N 8  
E52 C4  N21  SING Y N 9  
E52 C6  C5   SING Y N 10 
E52 C5  C9   SING N N 11 
E52 C6  H6   SING N N 12 
E52 C7  N22  SING N N 13 
E52 C7  H7   SING N N 14 
E52 C7  H7A  SING N N 15 
E52 C7  H7B  SING Y N 16 
E52 C9  C8   DOUB Y N 17 
E52 C8  N21  SING Y N 18 
E52 C8  C10  SING Y N 19 
E52 C13 C9   SING Y N 20 
E52 C11 C10  DOUB Y N 21 
E52 C10 N20  SING Y N 22 
E52 C12 C11  SING Y N 23 
E52 C11 C17  SING Y N 24 
E52 C13 C12  DOUB N N 25 
E52 C18 C12  SING N N 26 
E52 C14 C13  SING N N 27 
E52 O25 C14  DOUB Y N 28 
E52 C14 N22  SING N N 29 
E52 N20 C15  DOUB Y N 30 
E52 C16 C15  SING N N 31 
E52 C15 H15  SING N N 32 
E52 C17 C16  DOUB N N 33 
E52 C16 F    SING Y N 34 
E52 C17 H17  SING N N 35 
E52 N22 C18  SING N N 36 
E52 C18 O24  DOUB N N 37 
E52 N20 RU   SING N N 38 
E52 N21 RU   SING N N 39 
E52 O23 HO23 SING N N 40 
E52 C27 RU   SING N N 41 
E52 RU  C33  SING N N 42 
E52 RU  C31  SING N N 43 
E52 O28 C27  TRIP N N 44 
E52 C33 C29  DOUB N N 45 
E52 C29 C30  SING N N 46 
E52 C29 RU   SING N N 47 
E52 C30 C31  SING N N 48 
E52 C30 C34  SING N N 49 
E52 C32 C31  DOUB N N 50 
E52 C33 C32  SING N N 51 
E52 C32 RU   SING N N 52 
E52 N39 C34  SING N N 53 
E52 C34 O40  DOUB N N 54 
E52 C38 C35  SING N N 55 
E52 N39 C35  SING N N 56 
E52 C35 C37  SING N N 57 
E52 C35 C36  SING N N 58 
E52 C36 H36  SING N N 59 
E52 C36 H36A SING N N 60 
E52 C36 H36B SING N N 61 
E52 O41 C37  SING N N 62 
E52 C37 H37  SING N N 63 
E52 C37 H37A SING N N 64 
E52 O42 C38  SING N N 65 
E52 C38 H38  SING N N 66 
E52 C38 H38A SING N N 67 
E52 N39 HN39 SING N N 68 
E52 O41 HO41 SING N N 69 
E52 O42 HO42 SING N N 70 
E52 C30 RU   SING N N 71 
E52 C29 H20  SING N N 72 
E52 C31 H21  SING N N 73 
E52 C32 H22  SING N N 74 
E52 C33 H23  SING N N 75 
# 
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 
E52 InChI            InChI                1.02b 
;InChI=1/C18H10FN3O3.C10H14NO3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-10(6-12,7-13)11-9(14)8-4-2-3-5-8;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);2-5,12-13H,6-7H2,1H3,(H,11,14);;/q;;;+1/p-1/fC18H9FN3O3.C10H14NO3.CO.Ru/h23H;11H;;/q-1;;;m/rC29H23FN4O7Ru/c1-28(8-35,9-36)31-27(41)29-23-21-22-24(29)42(21,22,23,29,10-37)33-7-11(30)5-14-17-18(26(40)32(2)25(17)39)16-13-6-12(38)3-4-15(13)34(42)20(16)19(14)33/h3-7,21-24,35-36,38H,8-9H2,1-2H3,(H,31,41)/f/h31H
;
E52 InChIKey         InChI                1.02b BTJWBFJFVOXFBM-HGAPUADHCA 
E52 SMILES_CANONICAL CACTVS               3.341 CN1C(=O)c2c3cc(F)cn4|[Ru]|56|7|8(|[C-]#[O+])(|C9=C|5C6(C|7=C|89)C(=O)NC(C)(CO)CO)n%10c%11ccc(O)cc%11c(c%10c34)c2C1=O 
E52 SMILES           CACTVS               3.341 CN1C(=O)c2c3cc(F)cn4|[Ru]|56|7|8(|[C-]#[O+])(|C9=C|5C6(C|7=C|89)C(=O)NC(C)(CO)CO)n%10c%11ccc(O)cc%11c(c%10c34)c2C1=O 
E52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)N(C2=O)C)C=C(C=[N]61)F)O)C#O 
E52 SMILES           "OpenEye OEToolkits" 1.5.0 CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)N(C2=O)C)C=C(C=[N]61)F)O)C#O 
# 
