data_RTB
# 
_chem_comp.id                                    RTB 
_chem_comp.name                                  
;(2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIUM (II)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H19 N5 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2001-10-03 
_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                        514.543 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RTB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1JZF 
_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 
RTB RU   RU   RU 2 0 N N N 18.850 10.529 17.686 ? ? ? RU   RTB 1  
RTB N2   N2   N  0 1 Y N N 20.533 10.470 18.711 ? ? ? N2   RTB 2  
RTB N3   N3   N  0 1 Y N N 18.999 8.678  17.041 ? ? ? N3   RTB 3  
RTB N4   N4   N  0 1 Y N N 18.797 12.431 18.364 ? ? ? N4   RTB 4  
RTB N5   N5   N  0 1 Y N N 19.984 10.821 16.046 ? ? ? N5   RTB 5  
RTB N6   N6   N  0 1 Y N N 17.779 9.606  19.099 ? ? ? N6   RTB 6  
RTB C7   C7   C  0 1 Y N N 21.343 9.391  18.825 ? ? ? C7   RTB 7  
RTB C8   C8   C  0 1 Y N N 22.497 9.426  19.558 ? ? ? C8   RTB 8  
RTB C9   C9   C  0 1 Y N N 22.837 10.625 20.202 ? ? ? C9   RTB 9  
RTB C10  C10  C  0 1 Y N N 22.001 11.717 20.082 ? ? ? C10  RTB 10 
RTB C11  C11  C  0 1 Y N N 20.856 11.606 19.323 ? ? ? C11  RTB 11 
RTB C12  C12  C  0 1 Y N N 19.707 8.429  15.921 ? ? ? C12  RTB 12 
RTB C13  C13  C  0 1 Y N N 19.826 7.137  15.454 ? ? ? C13  RTB 13 
RTB C14  C14  C  0 1 Y N N 19.205 6.117  16.160 ? ? ? C14  RTB 14 
RTB C15  C15  C  0 1 Y N N 18.465 6.389  17.335 ? ? ? C15  RTB 15 
RTB C16  C16  C  0 1 Y N N 18.402 7.727  17.736 ? ? ? C16  RTB 16 
RTB C17  C17  C  0 1 Y N N 17.916 13.421 18.198 ? ? ? C17  RTB 17 
RTB C18  C18  C  0 1 Y N N 18.105 14.698 18.764 ? ? ? C18  RTB 18 
RTB C19  C19  C  0 1 Y N N 19.213 14.935 19.532 ? ? ? C19  RTB 19 
RTB C20  C20  C  0 1 Y N N 20.140 13.925 19.722 ? ? ? C20  RTB 20 
RTB C21  C21  C  0 1 Y N N 19.920 12.673 19.152 ? ? ? C21  RTB 21 
RTB C22  C22  C  0 1 Y N N 20.265 9.641  15.351 ? ? ? C22  RTB 22 
RTB C23  C23  C  0 1 Y N N 20.470 11.986 15.561 ? ? ? C23  RTB 23 
RTB C24  C24  C  0 1 Y N N 21.239 12.059 14.388 ? ? ? C24  RTB 24 
RTB C25  C25  C  0 1 Y N N 21.514 10.895 13.711 ? ? ? C25  RTB 25 
RTB C26  C26  C  0 1 Y N N 21.036 9.692  14.172 ? ? ? C26  RTB 26 
RTB C27  C27  C  0 1 Y N N 17.680 8.243  18.924 ? ? ? C27  RTB 27 
RTB C28  C28  C  0 1 Y N N 17.140 10.159 20.188 ? ? ? C28  RTB 28 
RTB C29  C29  C  0 1 Y N N 16.446 9.413  21.086 ? ? ? C29  RTB 29 
RTB C30  C30  C  0 1 Y N N 16.359 8.045  20.892 ? ? ? C30  RTB 30 
RTB C31  C31  C  0 1 Y N N 16.989 7.453  19.814 ? ? ? C31  RTB 31 
RTB C32  C32  C  0 1 Y N N 21.365 14.058 20.513 ? ? ? C32  RTB 32 
RTB C33  C33  C  0 1 Y N N 22.246 13.017 20.680 ? ? ? C33  RTB 33 
RTB H71  1H7  H  0 1 N N N 21.070 8.475  18.322 ? ? ? H71  RTB 34 
RTB H81  1H8  H  0 1 N N N 23.129 8.554  19.639 ? ? ? H81  RTB 35 
RTB H91  1H9  H  0 1 N N N 23.743 10.693 20.786 ? ? ? H91  RTB 36 
RTB H131 1H13 H  0 0 N N N 20.390 6.924  14.558 ? ? ? H131 RTB 37 
RTB H141 1H14 H  0 0 N N N 19.288 5.100  15.807 ? ? ? H141 RTB 38 
RTB H151 1H15 H  0 0 N N N 17.975 5.605  17.893 ? ? ? H151 RTB 39 
RTB H171 1H17 H  0 0 N N N 17.029 13.237 17.610 ? ? ? H171 RTB 40 
RTB H181 1H18 H  0 0 N N N 17.382 15.482 18.593 ? ? ? H181 RTB 41 
RTB H191 1H19 H  0 0 N N N 19.363 15.903 19.986 ? ? ? H191 RTB 42 
RTB H231 1H23 H  0 0 N N N 20.258 12.899 16.098 ? ? ? H231 RTB 43 
RTB H241 1H24 H  0 0 N N N 21.606 13.008 14.026 ? ? ? H241 RTB 44 
RTB H251 1H25 H  0 0 N N N 22.110 10.926 12.811 ? ? ? H251 RTB 45 
RTB H261 1H26 H  0 0 N N N 21.252 8.783  13.630 ? ? ? H261 RTB 46 
RTB H281 1H28 H  0 0 N N N 17.193 11.228 20.333 ? ? ? H281 RTB 47 
RTB H291 1H29 H  0 0 N N N 15.970 9.879  21.936 ? ? ? H291 RTB 48 
RTB H301 1H30 H  0 0 N N N 15.796 7.438  21.586 ? ? ? H301 RTB 49 
RTB H311 1H31 H  0 0 N N N 16.940 6.384  19.672 ? ? ? H311 RTB 50 
RTB H321 1H32 H  0 0 N N N 21.583 15.007 20.981 ? ? ? H321 RTB 51 
RTB H331 1H33 H  0 0 N N N 23.139 13.169 21.268 ? ? ? H331 RTB 52 
# 
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 
RTB RU  N2   SING N N 1  
RTB RU  N3   SING N N 2  
RTB RU  N4   SING N N 3  
RTB RU  N5   SING N N 4  
RTB RU  N6   SING N N 5  
RTB N2  C7   SING Y N 6  
RTB N2  C11  DOUB Y N 7  
RTB N3  C12  SING Y N 8  
RTB N3  C16  DOUB Y N 9  
RTB N4  C17  SING Y N 10 
RTB N4  C21  DOUB Y N 11 
RTB N5  C22  DOUB Y N 12 
RTB N5  C23  SING Y N 13 
RTB N6  C27  SING Y N 14 
RTB N6  C28  DOUB Y N 15 
RTB C7  C8   DOUB Y N 16 
RTB C7  H71  SING N N 17 
RTB C8  C9   SING Y N 18 
RTB C8  H81  SING N N 19 
RTB C9  C10  DOUB Y N 20 
RTB C9  H91  SING N N 21 
RTB C10 C11  SING Y N 22 
RTB C10 C33  SING Y N 23 
RTB C11 C21  SING Y N 24 
RTB C12 C13  DOUB Y N 25 
RTB C12 C22  SING N N 26 
RTB C13 C14  SING Y N 27 
RTB C13 H131 SING N N 28 
RTB C14 C15  DOUB Y N 29 
RTB C14 H141 SING N N 30 
RTB C15 C16  SING Y N 31 
RTB C15 H151 SING N N 32 
RTB C16 C27  SING N N 33 
RTB C17 C18  DOUB Y N 34 
RTB C17 H171 SING N N 35 
RTB C18 C19  SING Y N 36 
RTB C18 H181 SING N N 37 
RTB C19 C20  DOUB Y N 38 
RTB C19 H191 SING N N 39 
RTB C20 C21  SING Y N 40 
RTB C20 C32  SING Y N 41 
RTB C22 C26  SING Y N 42 
RTB C23 C24  DOUB Y N 43 
RTB C23 H231 SING N N 44 
RTB C24 C25  SING Y N 45 
RTB C24 H241 SING N N 46 
RTB C25 C26  DOUB Y N 47 
RTB C25 H251 SING N N 48 
RTB C26 H261 SING N N 49 
RTB C27 C31  DOUB Y N 50 
RTB C28 C29  SING Y N 51 
RTB C28 H281 SING N N 52 
RTB C29 C30  DOUB Y N 53 
RTB C29 H291 SING N N 54 
RTB C30 C31  SING Y N 55 
RTB C30 H301 SING N N 56 
RTB C31 H311 SING N N 57 
RTB C32 C33  DOUB Y N 58 
RTB C32 H321 SING N N 59 
RTB C33 H331 SING N N 60 
# 
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 
RTB InChI            InChI                1.02b 
;InChI=1/C15H11N3.C12H8N2.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-11H;1-8H;/q;;+2/rC27H19N5Ru/c1-3-16-28-22(10-1)24-12-5-13-25-23-11-2-4-17-29(23)33(28,32(24)25)30-18-6-8-20-14-15-21-9-7-19-31(33)27(21)26(20)30/h1-19H/q+2
;
RTB InChIKey         InChI                1.02b XMPKRNOGWDEKFE-NEJOQOHZAJ 
RTB SMILES_CANONICAL CACTVS               3.341 [Ru++]|1|2|3(|n4ccccc4c5cccc(n|15)c6ccccn|26)|n7cccc8ccc9cccn|3c9c78 
RTB SMILES           CACTVS               3.341 [Ru++]|1|2|3(|n4ccccc4c5cccc(n|15)c6ccccn|26)|n7cccc8ccc9cccn|3c9c78 
RTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CC=[N]2C(=C1)C3=[N]4[Ru+2]25([N]6=C(C4=CC=C3)C=CC=C6)[N]7=C8C(=CC=C7)C=CC9=CC=C[N]5=C98 
RTB SMILES           "OpenEye OEToolkits" 1.5.0 C1=CC=[N]2C(=C1)C3=[N]4[Ru+2]25([N]6=C(C4=CC=C3)C=CC=C6)[N]7=C8C(=CC=C7)C=CC9=CC=C[N]5=C98 
# 
