data_RUA
# 
_chem_comp.id                                    RUA 
_chem_comp.name                                  "(4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H56 N6 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        625.897 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RUA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BT6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
RUA C38  C38  C  0 1 N N N 14.496 1.208 10.292 -4.329 -3.740 -1.999 C38  RUA 1  
RUA C17  C17  C  0 1 N N N 15.752 2.042 10.319 -3.308 -2.771 -1.444 C17  RUA 2  
RUA C18  C18  C  0 1 N N N 15.726 3.363 9.893  -2.140 -3.307 -0.664 C18  RUA 3  
RUA C19  C19  C  0 1 N N S 16.907 4.092 9.934  -1.442 -2.177 0.092  C19  RUA 4  
RUA C16  C16  C  0 1 N N N 16.950 1.492 10.767 -3.481 -1.498 -1.661 C16  RUA 5  
RUA C15  C15  C  0 1 N N N 18.135 2.241 10.805 -2.522 -0.447 -1.137 C15  RUA 6  
RUA N14  N14  N  0 1 N N N 18.118 3.531 10.396 -1.256 -1.034 -0.828 N14  RUA 7  
RUA RU   RU   RU 0 0 N N N 19.636 4.619 10.390 0.114  0.284  0.079  RU   RUA 8  
RUA N25  N25  N  0 1 N N N 18.419 5.901 9.704  0.660  -1.462 1.145  N25  RUA 9  
RUA C24  C24  C  0 1 N N N 18.732 7.174 9.383  2.075  -1.757 0.989  C24  RUA 10 
RUA C23  C23  C  0 1 N N N 17.743 8.057 8.893  2.431  -3.024 1.778  C23  RUA 11 
RUA C20  C20  C  0 1 N N S 17.070 5.503 9.526  -0.034 -2.589 0.488  C20  RUA 12 
RUA C21  C21  C  0 1 N N N 16.111 6.320 9.045  0.071  -3.821 1.363  C21  RUA 13 
RUA C22  C22  C  0 1 N N S 16.426 7.635 8.706  1.552  -4.220 1.440  C22  RUA 14 
RUA C39  C39  C  0 1 N N N 15.365 8.570 8.162  2.007  -4.859 0.129  C39  RUA 15 
RUA N2   N2   N  0 1 N N N 20.083 4.412 8.587  -0.723 2.093  -0.627 N2   RUA 16 
RUA C3   C3   C  0 1 N N N 19.379 3.659 7.711  -0.680 2.193  -2.068 C3   RUA 17 
RUA C4   C4   C  0 1 N N N 19.813 3.586 6.384  -1.386 3.466  -2.555 C4   RUA 18 
RUA C5   C5   C  0 1 N N N 20.953 4.252 5.939  -2.756 3.678  -1.916 C5   RUA 19 
RUA C7   C7   C  0 1 N N R 21.231 5.098 8.147  -2.119 2.140  -0.168 C7   RUA 20 
RUA C6   C6   C  0 1 N N N 21.681 5.024 6.833  -2.624 3.568  -0.380 C6   RUA 21 
RUA C8   C8   C  0 1 N N S 21.878 5.854 9.235  -2.299 1.533  1.178  C8   RUA 22 
RUA C9   C9   C  0 1 N N N 23.037 6.623 9.115  -2.896 2.397  2.289  C9   RUA 23 
RUA C10  C10  C  0 1 N N N 23.509 7.279 10.235 -3.304 1.404  3.398  C10  RUA 24 
RUA C11  C11  C  0 1 N N N 22.830 7.134 11.438 -2.090 0.573  3.828  C11  RUA 25 
RUA C12  C12  C  0 1 N N N 21.672 6.357 11.534 -1.436 -0.102 2.603  C12  RUA 26 
RUA N13  N13  N  0 1 N N N 21.180 5.710 10.454 -1.041 0.967  1.707  N13  RUA 27 
RUA N26  N26  N  0 1 N N N 20.863 3.346 11.041 1.741  1.444  0.790  N26  RUA 28 
RUA C27  C27  C  0 1 N N N 21.582 2.547 10.228 1.936  1.250  2.210  C27  RUA 29 
RUA C28  C28  C  0 1 N N N 22.473 1.621 10.791 3.093  2.151  2.677  C28  RUA 30 
RUA C29  C29  C  0 1 N N N 22.630 1.514 12.177 4.364  1.842  1.882  C29  RUA 31 
RUA C31  C31  C  0 1 N N R 21.014 3.241 12.444 2.945  1.005  0.064  C31  RUA 32 
RUA C30  C30  C  0 1 N N N 21.894 2.333 13.029 4.073  1.983  0.376  C30  RUA 33 
RUA C32  C32  C  0 1 N N R 20.125 4.194 13.139 2.555  0.911  -1.400 C32  RUA 34 
RUA C33  C33  C  0 1 N N N 20.018 4.380 14.517 3.694  0.515  -2.327 C33  RUA 35 
RUA C34  C34  C  0 1 N N N 19.137 5.337 14.997 3.134  0.426  -3.756 C34  RUA 36 
RUA C35  C35  C  0 1 N N N 18.400 6.086 14.083 1.961  -0.559 -3.793 C35  RUA 37 
RUA C36  C36  C  0 1 N N N 18.524 5.882 12.706 0.887  -0.114 -2.778 C36  RUA 38 
RUA N37  N37  N  0 1 N N N 19.379 4.958 12.213 1.489  -0.101 -1.475 N37  RUA 39 
RUA H381 1H38 H  0 0 N N N 14.699 0.257 9.778  -5.119 -3.897 -1.264 H381 RUA 40 
RUA H382 2H38 H  0 0 N N N 13.705 1.754 9.756  -4.759 -3.331 -2.913 H382 RUA 41 
RUA H383 3H38 H  0 0 N N N 14.168 1.005 11.322 -3.844 -4.691 -2.220 H383 RUA 42 
RUA H18  H18  H  0 1 N N N 15.310 3.403 8.859  -2.488 -4.057 0.047  H18  RUA 43 
RUA H181 1H18 H  0 0 N N N 14.940 3.913 10.462 -1.427 -3.770 -1.350 H181 RUA 44 
RUA H119 19H1 H  0 0 N N N 15.849 3.798 9.740  -2.012 -1.918 0.972  H119 RUA 45 
RUA H16  H16  H  0 1 N N N 16.967 0.463 11.093 -4.336 -1.172 -2.239 H16  RUA 46 
RUA H15  H15  H  0 1 N N N 18.550 2.200 11.839 -3.006 -0.014 -0.270 H15  RUA 47 
RUA H151 1H15 H  0 0 N N N 18.920 1.695 10.232 -2.422 0.305  -1.927 H151 RUA 48 
RUA H24  H24  H  0 1 N N N 19.573 7.152 8.652  2.334  -1.876 -0.057 H24  RUA 49 
RUA H241 1H24 H  0 0 N N N 19.215 7.648 10.269 2.660  -0.947 1.432  H241 RUA 50 
RUA H23  H23  H  0 1 N N N 18.108 8.484 7.930  3.478  -3.280 1.572  H23  RUA 51 
RUA H231 1H23 H  0 0 N N N 17.727 8.957 9.552  2.348  -2.808 2.849  H231 RUA 52 
RUA H220 20H2 H  0 0 N N N 16.126 5.998 9.200  0.497  -2.793 -0.460 H220 RUA 53 
RUA H21  H21  H  0 1 N N N 15.640 5.830 8.161  -0.304 -3.589 2.360  H21  RUA 54 
RUA H211 1H21 H  0 0 N N N 15.263 6.335 9.769  -0.511 -4.631 0.927  H211 RUA 55 
RUA H222 22H2 H  0 0 N N N 15.863 8.401 8.123  1.668  -4.968 2.240  H222 RUA 56 
RUA H391 1H39 H  0 0 N N N 14.852 8.089 7.316  3.051  -5.161 0.215  H391 RUA 57 
RUA H392 2H39 H  0 0 N N N 15.838 9.503 7.822  1.393  -5.735 -0.081 H392 RUA 58 
RUA H393 3H39 H  0 0 N N N 14.635 8.797 8.953  1.903  -4.139 -0.682 H393 RUA 59 
RUA H3   H3   H  0 1 N N N 19.288 2.625 8.117  -1.119 1.324  -2.545 H3   RUA 60 
RUA H31  1H3  H  0 1 N N N 18.315 3.992 7.724  0.376  2.291  -2.370 H31  RUA 61 
RUA H4   H4   H  0 1 N N N 19.927 2.508 6.124  -1.509 3.402  -3.643 H4   RUA 62 
RUA H41  1H4  H  0 1 N N N 18.963 3.896 5.732  -0.752 4.331  -2.337 H41  RUA 63 
RUA H5   H5   H  0 1 N N N 20.678 4.884 5.063  -3.452 2.919  -2.275 H5   RUA 64 
RUA H51  1H5  H  0 1 N N N 21.639 3.510 5.467  -3.132 4.668  -2.176 H51  RUA 65 
RUA H77  7H7  H  0 1 N N N 21.718 5.352 7.177  -2.745 1.553  -0.866 H77  RUA 66 
RUA H6   H6   H  0 1 N N N 21.787 6.056 6.424  -3.586 3.691  0.092  H6   RUA 67 
RUA H61  1H6  H  0 1 N N N 22.743 4.685 6.829  -1.887 4.268  -0.015 H61  RUA 68 
RUA H88  8H8  H  0 1 N N N 22.779 6.413 8.890  -3.026 0.704  1.086  H88  RUA 69 
RUA H9   H9   H  0 1 N N N 23.852 5.988 8.696  -3.764 2.920  1.915  H9   RUA 70 
RUA H91  1H9  H  0 1 N N N 22.898 7.363 8.293  -2.140 3.078  2.656  H91  RUA 71 
RUA H10  H10  H  0 1 N N N 24.577 7.000 10.390 -4.081 0.739  3.021  H10  RUA 72 
RUA H101 1H10 H  0 0 N N N 23.599 8.366 10.003 -3.684 1.958  4.255  H101 RUA 73 
RUA H11  H11  H  0 1 N N N 23.556 6.764 12.199 -2.407 -0.196 4.530  H11  RUA 74 
RUA H111 1H11 H  0 0 N N N 22.592 8.153 11.823 -1.360 1.226  4.305  H111 RUA 75 
RUA H12  H12  H  0 1 N N N 21.822 5.610 12.348 -2.174 -0.748 2.138  H12  RUA 76 
RUA H121 1H12 H  0 0 N N N 20.860 6.994 11.957 -0.573 -0.672 2.933  H121 RUA 77 
RUA H27  H27  H  0 1 N N N 20.883 2.004 9.550  2.150  0.221  2.468  H27  RUA 78 
RUA H271 1H27 H  0 0 N N N 22.139 3.184 9.502  1.029  1.560  2.749  H271 RUA 79 
RUA H28  H28  H  0 1 N N N 23.479 1.795 10.343 3.277  1.972  3.738  H28  RUA 80 
RUA H281 1H28 H  0 0 N N N 22.216 0.611 10.395 2.818  3.195  2.529  H281 RUA 81 
RUA H29  H29  H  0 1 N N N 22.454 0.453 12.470 4.682  0.820  2.093  H29  RUA 82 
RUA H291 1H29 H  0 0 N N N 23.712 1.636 12.419 5.151  2.539  2.167  H291 RUA 83 
RUA H331 31H3 H  0 0 N N N 21.610 2.717 13.227 3.285  0.014  0.368  H331 RUA 84 
RUA H30  H30  H  0 1 N N N 22.589 2.878 13.709 4.959  1.722  -0.194 H30  RUA 85 
RUA H301 1H30 H  0 0 N N N 21.340 1.701 13.761 3.757  2.997  0.157  H301 RUA 86 
RUA H332 32H3 H  0 0 N N N 20.146 3.967 14.230 2.170  1.884  -1.713 H332 RUA 87 
RUA H33  H33  H  0 1 N N N 19.781 3.401 14.995 4.085  -0.453 -2.020 H33  RUA 88 
RUA H33A 1H33 H  0 0 N N N 21.032 4.584 14.932 4.478  1.267  -2.278 H33A RUA 89 
RUA H34  H34  H  0 1 N N N 19.691 6.032 15.670 3.914  0.077  -4.433 H34  RUA 90 
RUA H341 1H34 H  0 0 N N N 18.436 4.853 15.716 2.790  1.408  -4.077 H341 RUA 91 
RUA H35  H35  H  0 1 N N N 17.322 5.988 14.349 2.315  -1.553 -3.530 H35  RUA 92 
RUA H351 1H35 H  0 0 N N N 18.592 7.165 14.289 1.527  -0.569 -4.791 H351 RUA 93 
RUA H36  H36  H  0 1 N N N 18.762 6.862 12.231 0.061  -0.829 -2.814 H36  RUA 94 
RUA H361 1H36 H  0 0 N N N 17.510 5.669 12.295 0.534  0.860  -3.095 H361 RUA 95 
# 
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 
RUA C38 C17  SING N N 1   
RUA C38 H381 SING N N 2   
RUA C38 H382 SING N N 3   
RUA C38 H383 SING N N 4   
RUA C17 C18  SING N N 5   
RUA C17 C16  DOUB N N 6   
RUA C18 C19  SING N N 7   
RUA C18 H18  SING N N 8   
RUA C18 H181 SING N N 9   
RUA C19 N14  SING N N 10  
RUA C19 C20  SING N N 11  
RUA C19 H119 SING N N 12  
RUA C16 C15  SING N N 13  
RUA C16 H16  SING N N 14  
RUA C15 N14  SING N N 15  
RUA C15 H15  SING N N 16  
RUA C15 H151 SING N N 17  
RUA N14 RU   SING N N 18  
RUA RU  N25  SING N N 19  
RUA RU  N2   SING N N 20  
RUA RU  N13  SING N N 21  
RUA RU  N26  SING N N 22  
RUA RU  N37  SING N N 23  
RUA N25 C24  SING N N 24  
RUA N25 C20  SING N N 25  
RUA C24 C23  SING N N 26  
RUA C24 H24  SING N N 27  
RUA C24 H241 SING N N 28  
RUA C23 C22  SING N N 29  
RUA C23 H23  SING N N 30  
RUA C23 H231 SING N N 31  
RUA C20 C21  SING N N 32  
RUA C20 H220 SING N N 33  
RUA C21 C22  SING N N 34  
RUA C21 H21  SING N N 35  
RUA C21 H211 SING N N 36  
RUA C22 C39  SING N N 37  
RUA C22 H222 SING N N 38  
RUA C39 H391 SING N N 39  
RUA C39 H392 SING N N 40  
RUA C39 H393 SING N N 41  
RUA N2  C3   SING N N 42  
RUA N2  C7   SING N N 43  
RUA C3  C4   SING N N 44  
RUA C3  H3   SING N N 45  
RUA C3  H31  SING N N 46  
RUA C4  C5   SING N N 47  
RUA C4  H4   SING N N 48  
RUA C4  H41  SING N N 49  
RUA C5  C6   SING N N 50  
RUA C5  H5   SING N N 51  
RUA C5  H51  SING N N 52  
RUA C7  C6   SING N N 53  
RUA C7  C8   SING N N 54  
RUA C7  H77  SING N N 55  
RUA C6  H6   SING N N 56  
RUA C6  H61  SING N N 57  
RUA C8  C9   SING N N 58  
RUA C8  N13  SING N N 59  
RUA C8  H88  SING N N 60  
RUA C9  C10  SING N N 61  
RUA C9  H9   SING N N 62  
RUA C9  H91  SING N N 63  
RUA C10 C11  SING N N 64  
RUA C10 H10  SING N N 65  
RUA C10 H101 SING N N 66  
RUA C11 C12  SING N N 67  
RUA C11 H11  SING N N 68  
RUA C11 H111 SING N N 69  
RUA C12 N13  SING N N 70  
RUA C12 H12  SING N N 71  
RUA C12 H121 SING N N 72  
RUA N26 C27  SING N N 73  
RUA N26 C31  SING N N 74  
RUA C27 C28  SING N N 75  
RUA C27 H27  SING N N 76  
RUA C27 H271 SING N N 77  
RUA C28 C29  SING N N 78  
RUA C28 H28  SING N N 79  
RUA C28 H281 SING N N 80  
RUA C29 C30  SING N N 81  
RUA C29 H29  SING N N 82  
RUA C29 H291 SING N N 83  
RUA C31 C30  SING N N 84  
RUA C31 C32  SING N N 85  
RUA C31 H331 SING N N 86  
RUA C30 H30  SING N N 87  
RUA C30 H301 SING N N 88  
RUA C32 C33  SING N N 89  
RUA C32 N37  SING N N 90  
RUA C32 H332 SING N N 91  
RUA C33 C34  SING N N 92  
RUA C33 H33  SING N N 93  
RUA C33 H33A SING N N 94  
RUA C34 C35  SING N N 95  
RUA C34 H34  SING N N 96  
RUA C34 H341 SING N N 97  
RUA C35 C36  SING N N 98  
RUA C35 H35  SING N N 99  
RUA C35 H351 SING N N 100 
RUA C36 N37  SING N N 101 
RUA C36 H36  SING N N 102 
RUA C36 H361 SING N N 103 
# 
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 
RUA SMILES           ACDLabs              10.04 N92C(C1N(CCC(C1)C)[Ru]258(N3CCCCC3C4N5CCCC4)N6CCCCC6C7N8CCCC7)CC(=CC9)C 
RUA InChI            InChI                1.02b 
;InChI=1/C12H20N2.2C10H18N2.Ru/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3,10-12H,4-8H2,1-2H3;2*9-10H,1-8H2;/q3*-2;+6/t10-,11?,12?;2*9-,10?;/m011./s1/rC32H56N6Ru/c1-25-15-21-37-31(23-25)32-24-26(2)16-22-38(32)39(37,33-17-7-3-11-27(33)28-12-4-8-18-34(28)39)35-19-9-5-13-29(35)30-14-6-10-20-36(30)39/h15,26-32H,3-14,16-24H2,1-2H3/t26-,27+,28?,29+,30?,31?,32?/m0/s1
;
RUA InChIKey         InChI                1.02b YAYKSGBDMCLSRX-INMKVMEGBV 
RUA SMILES_CANONICAL CACTVS               3.341 C[C@H]1CCN2[C@@H](C1)[C@@H]3CC(=CCN3[Ru]245(N6CCCC[C@@H]6[C@@H]7CCCCN47)N8CCCC[C@@H]8[C@H]9CCCCN59)C 
RUA SMILES           CACTVS               3.341 C[CH]1CCN2[CH](C1)[CH]3CC(=CCN3[Ru]245(N6CCCC[CH]6[CH]7CCCCN47)N8CCCC[CH]8[CH]9CCCCN59)C 
RUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1CCN2C(C1)C3CC(=CCN3[Ru]245(N6CCCCC6C7N4CCCC7)N8CCCCC8C9N5CCCC9)C 
RUA SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCN2C(C1)C3CC(=CCN3[Ru]245(N6CCCCC6C7N4CCCC7)N8CCCCC8C9N5CCCC9)C 
# 
_pdbx_chem_comp_identifier.comp_id           RUA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
"[(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium" 
# 
