data_LRU
# 
_chem_comp.id                                    LRU 
_chem_comp.name                                  
;LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H41 N6 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2001-10-02 
_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                        502.682 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LRU 
_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        1JZE 
_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 
LRU RU   RU   RU 2 0 N N N 18.916 11.183 16.859 0.053  0.359  -0.667 RU   LRU 1  
LRU N2   N2   N  0 1 N N N 18.860 13.164 17.468 0.019  -0.202 1.370  N2   LRU 2  
LRU C3   C3   C  0 1 N N N 17.942 14.070 17.060 -0.568 0.863  2.194  C3   LRU 3  
LRU C4   C4   C  0 1 N N N 17.943 15.387 17.515 -0.766 0.264  3.596  C4   LRU 4  
LRU C5   C5   C  0 1 N N N 18.931 15.745 18.408 0.494  -0.416 4.064  C5   LRU 5  
LRU C6   C6   C  0 1 N N N 19.860 14.835 18.824 1.493  -0.604 3.244  C6   LRU 6  
LRU C7   C7   C  0 1 N N S 19.832 13.524 18.338 1.417  -0.146 1.812  C7   LRU 7  
LRU C8   C8   C  0 1 N N S 20.757 12.456 18.690 2.234  -0.901 0.775  C8   LRU 8  
LRU C9   C9   C  0 1 N N N 21.793 12.638 19.567 3.742  -1.055 1.031  C9   LRU 9  
LRU C10  C10  C  0 1 N N N 22.639 11.584 19.849 4.161  -2.186 0.079  C10  LRU 10 
LRU C11  C11  C  0 1 N N N 22.403 10.351 19.240 3.883  -1.699 -1.350 C11  LRU 11 
LRU C12  C12  C  0 1 N N N 21.362 10.210 18.374 2.390  -1.340 -1.510 C12  LRU 12 
LRU N13  N13  N  0 1 N N N 20.547 11.253 18.100 2.042  -0.319 -0.546 N13  LRU 13 
LRU N26  N26  N  0 1 N N N 17.767 10.385 18.434 -0.964 -1.415 -1.219 N26  LRU 14 
LRU C27  C27  C  0 1 N N N 17.181 11.086 19.449 -0.093 -2.563 -1.276 C27  LRU 15 
LRU C28  C28  C  0 1 N N N 16.444 10.461 20.496 -0.902 -3.836 -1.562 C28  LRU 16 
LRU C29  C29  C  0 1 N N N 16.293 9.060  20.489 -1.994 -4.029 -0.505 C29  LRU 17 
LRU C30  C30  C  0 1 N N N 16.885 8.363  19.458 -2.868 -2.769 -0.484 C30  LRU 18 
LRU C31  C31  C  0 1 N N R 17.614 9.027  18.428 -1.932 -1.613 -0.131 C31  LRU 19 
LRU C32  C32  C  0 1 N N S 18.267 8.350  17.317 -2.611 -0.252 0.168  C32  LRU 20 
LRU C33  C33  C  0 1 N N N 18.209 6.959  17.171 -4.134 -0.200 0.026  C33  LRU 21 
LRU C34  C34  C  0 1 N N N 18.833 6.371  16.108 -4.549 1.167  0.580  C34  LRU 22 
LRU C35  C35  C  0 1 N N N 19.523 7.155  15.201 -3.870 2.265  -0.244 C35  LRU 23 
LRU C36  C36  C  0 1 N N N 19.564 8.533  15.378 -2.347 2.081  -0.245 C36  LRU 24 
LRU N37  N37  N  0 1 N N N 18.941 9.137  16.440 -2.031 0.752  -0.722 N37  LRU 25 
LRU CG   CG   C  0 1 N N N 19.830 12.806 14.357 2.015  2.333  0.169  CG   LRU 26 
LRU CD2  CD2  C  0 1 N N N 20.941 13.015 13.618 2.682  3.209  -0.913 CD2  LRU 27 
LRU ND1  ND1  N  0 1 N N N 20.001 11.733 15.203 0.570  2.340  -0.146 ND1  LRU 28 
LRU CE1  CE1  C  0 1 N N N 21.230 11.333 14.936 0.399  3.159  -1.365 CE1  LRU 29 
LRU NE2  NE2  N  0 1 N N N 21.834 12.052 14.008 1.570  4.073  -1.392 NE2  LRU 30 
LRU H31  1H3  H  0 1 N N N 17.966 14.097 15.946 -1.516 1.198  1.816  H31  LRU 31 
LRU H32  2H3  H  0 1 N N N 16.932 13.643 17.263 0.127  1.700  2.267  H32  LRU 32 
LRU H41  1H4  H  0 1 N N N 16.945 15.630 17.950 -1.579 -0.462 3.563  H41  LRU 33 
LRU H42  2H4  H  0 1 N N N 17.964 16.081 16.642 -1.026 1.063  4.291  H42  LRU 34 
LRU H51  1H5  H  0 1 N N N 18.979 16.776 18.796 0.575  -0.749 5.089  H51  LRU 35 
LRU H61  1H6  H  0 1 N N N 20.627 15.156 19.547 2.388  -1.093 3.598  H61  LRU 36 
LRU H77  7H7  H  0 1 N N N 20.511 14.193 18.916 1.747  0.906  1.787  H77  LRU 37 
LRU H88  8H8  H  0 1 N N N 21.456 12.885 19.446 1.824  -1.931 0.746  H88  LRU 38 
LRU H91  1H9  H  0 1 N N N 21.382 13.031 20.526 3.907  -1.350 2.058  H91  LRU 39 
LRU H92  2H9  H  0 1 N N N 22.406 13.502 19.219 4.252  -0.138 0.779  H92  LRU 40 
LRU H101 1H10 H  0 0 N N N 23.688 11.897 19.635 3.569  -3.074 0.281  H101 LRU 41 
LRU H102 2H10 H  0 0 N N N 22.678 11.439 20.954 5.219  -2.396 0.195  H102 LRU 42 
LRU H111 1H11 H  0 0 N N N 23.337 10.027 18.725 4.134  -2.491 -2.054 H111 LRU 43 
LRU H112 2H11 H  0 0 N N N 22.308 9.576  20.036 4.486  -0.816 -1.555 H112 LRU 44 
LRU H121 1H12 H  0 0 N N N 20.732 9.358  18.722 1.875  -2.273 -1.258 H121 LRU 45 
LRU H122 2H12 H  0 0 N N N 21.762 9.818  17.410 2.182  -1.036 -2.523 H122 LRU 46 
LRU H271 1H27 H  0 0 N N N 17.973 11.711 19.924 0.468  -2.693 -0.358 H271 LRU 47 
LRU H272 2H27 H  0 0 N N N 16.518 11.854 18.986 0.579  -2.442 -2.142 H272 LRU 48 
LRU H281 1H28 H  0 0 N N N 16.881 10.769 21.474 -0.227 -4.694 -1.549 H281 LRU 49 
LRU H282 2H28 H  0 0 N N N 15.434 10.929 20.551 -1.358 -3.753 -2.549 H282 LRU 50 
LRU H291 1H29 H  0 0 N N N 15.208 8.805  20.532 -2.601 -4.895 -0.763 H291 LRU 51 
LRU H292 2H29 H  0 0 N N N 16.643 8.646  21.463 -1.535 -4.175 0.470  H292 LRU 52 
LRU H301 1H30 H  0 0 N N N 17.553 7.591  19.906 -3.305 -2.603 -1.463 H301 LRU 53 
LRU H302 2H30 H  0 0 N N N 16.100 7.737  18.973 -3.638 -2.866 0.273  H302 LRU 54 
LRU H331 31H3 H  0 0 N N N 16.989 8.228  18.891 -1.378 -1.894 0.778  H331 LRU 55 
LRU H332 32H3 H  0 0 N N N 18.131 7.277  17.047 -2.381 -0.022 1.213  H332 LRU 56 
LRU H33A 1H33 H  0 0 N N N 18.581 6.486  18.110 -4.406 -0.278 -1.020 H33A LRU 57 
LRU H33B 2H33 H  0 0 N N N 17.139 6.644  17.176 -4.584 -0.992 0.612  H33B LRU 58 
LRU H341 1H34 H  0 0 N N N 19.522 5.583  16.492 -5.630 1.274  0.514  H341 LRU 59 
LRU H342 2H34 H  0 0 N N N 18.085 5.759  15.552 -4.234 1.246  1.620  H342 LRU 60 
LRU H351 1H35 H  0 0 N N N 20.569 6.775  15.126 -4.237 2.226  -1.270 H351 LRU 61 
LRU H352 2H35 H  0 0 N N N 19.136 6.939  14.178 -4.111 3.239  0.187  H352 LRU 62 
LRU H361 1H36 H  0 0 N N N 20.634 8.847  15.384 -1.927 2.828  -0.939 H361 LRU 63 
LRU H362 2H36 H  0 0 N N N 19.189 9.011  14.443 -1.957 2.298  0.740  H362 LRU 64 
LRU HG1  1HG  H  0 1 N N N 19.524 13.724 14.911 2.187  2.758  1.157  HG1  LRU 65 
LRU HG2  2HG  H  0 1 N N N 18.925 12.687 13.717 2.405  1.316  0.123  HG2  LRU 66 
LRU HD21 1HD2 H  0 0 N N N 21.341 14.053 13.697 3.479  3.814  -0.479 HD21 LRU 67 
LRU HD22 2HD2 H  0 0 N N N 20.751 13.029 12.520 3.066  2.592  -1.725 HD22 LRU 68 
LRU HE11 1HE1 H  0 0 N N N 21.843 11.298 15.867 0.397  2.522  -2.250 HE11 LRU 69 
LRU HE12 2HE1 H  0 0 N N N 21.241 10.252 14.664 -0.526 3.731  -1.309 HE12 LRU 70 
LRU HE21 1HE2 H  0 0 N N N 22.730 12.432 14.311 1.757  4.276  -2.363 HE21 LRU 71 
# 
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 
LRU RU  N2   SING N N 1  
LRU RU  N13  SING N N 2  
LRU RU  N26  SING N N 3  
LRU RU  N37  SING N N 4  
LRU RU  ND1  SING N N 5  
LRU N2  C3   SING N N 6  
LRU N2  C7   SING N N 7  
LRU C3  C4   SING N N 8  
LRU C3  H31  SING N N 9  
LRU C3  H32  SING N N 10 
LRU C4  C5   SING N N 11 
LRU C4  H41  SING N N 12 
LRU C4  H42  SING N N 13 
LRU C5  C6   DOUB N N 14 
LRU C5  H51  SING N N 15 
LRU C6  C7   SING N N 16 
LRU C6  H61  SING N N 17 
LRU C7  C8   SING N N 18 
LRU C7  H77  SING N N 19 
LRU C8  C9   SING N N 20 
LRU C8  N13  SING N N 21 
LRU C8  H88  SING N N 22 
LRU C9  C10  SING N N 23 
LRU C9  H91  SING N N 24 
LRU C9  H92  SING N N 25 
LRU C10 C11  SING N N 26 
LRU C10 H101 SING N N 27 
LRU C10 H102 SING N N 28 
LRU C11 C12  SING N N 29 
LRU C11 H111 SING N N 30 
LRU C11 H112 SING N N 31 
LRU C12 N13  SING N N 32 
LRU C12 H121 SING N N 33 
LRU C12 H122 SING N N 34 
LRU N26 C27  SING N N 35 
LRU N26 C31  SING N N 36 
LRU C27 C28  SING N N 37 
LRU C27 H271 SING N N 38 
LRU C27 H272 SING N N 39 
LRU C28 C29  SING N N 40 
LRU C28 H281 SING N N 41 
LRU C28 H282 SING N N 42 
LRU C29 C30  SING N N 43 
LRU C29 H291 SING N N 44 
LRU C29 H292 SING N N 45 
LRU C30 C31  SING N N 46 
LRU C30 H301 SING N N 47 
LRU C30 H302 SING N N 48 
LRU C31 C32  SING N N 49 
LRU C31 H331 SING N N 50 
LRU C32 C33  SING N N 51 
LRU C32 N37  SING N N 52 
LRU C32 H332 SING N N 53 
LRU C33 C34  SING N N 54 
LRU C33 H33A SING N N 55 
LRU C33 H33B SING N N 56 
LRU C34 C35  SING N N 57 
LRU C34 H341 SING N N 58 
LRU C34 H342 SING N N 59 
LRU C35 C36  SING N N 60 
LRU C35 H351 SING N N 61 
LRU C35 H352 SING N N 62 
LRU C36 N37  SING N N 63 
LRU C36 H361 SING N N 64 
LRU C36 H362 SING N N 65 
LRU CG  CD2  SING N N 66 
LRU CG  ND1  SING N N 67 
LRU CG  HG1  SING N N 68 
LRU CG  HG2  SING N N 69 
LRU CD2 NE2  SING N N 70 
LRU CD2 HD21 SING N N 71 
LRU CD2 HD22 SING N N 72 
LRU ND1 CE1  SING N N 73 
LRU CE1 NE2  SING N N 74 
LRU CE1 HE11 SING N N 75 
LRU CE1 HE12 SING N N 76 
LRU NE2 HE21 SING N N 77 
# 
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 
LRU SMILES           ACDLabs              10.04 N13CCCCC1C2N(CCCC2)[Ru+2]37(N4CCNC4)N5CCC=CC5C6N7CCCC6 
LRU InChI            InChI                1.02b 
;InChI=1/C10H18N2.C10H16N2.C3H7N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;4H,1-3H2;/q2*-2;-1;+7/t9-,10+;9-,10?;;/m.0../s1/rC23H41N6Ru/c1-5-14-26-20(9-1)21-10-2-6-15-27(21)30(26,25-18-13-24-19-25)28-16-7-3-11-22(28)23-12-4-8-17-29(23)30/h1,9,20-24H,2-8,10-19H2/q+2/t20-,21?,22-,23+/m0/s1
;
LRU InChIKey         InChI                1.02b VYHCFZQRSJXRTR-DSFJMXBPBC 
LRU SMILES_CANONICAL CACTVS               3.341 C1CCN2[C@H](C1)[C@@H]3CCCCN3[Ru++]24(N5CCNC5)N6CCCC[C@H]6[C@@H]7C=CCCN47 
LRU SMILES           CACTVS               3.341 C1CCN2[CH](C1)[CH]3CCCCN3[Ru++]24(N5CCNC5)N6CCCC[CH]6[CH]7C=CCCN47 
LRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCN2C(C1)C3CCCCN3[Ru+2]24(N5CCCCC5C6N4CCC=C6)[N@]7CCNC7 
LRU SMILES           "OpenEye OEToolkits" 1.5.0 C1CCN2C(C1)C3CCCCN3[Ru+2]24(N5CCCCC5C6N4CCC=C6)N7CCNC7 
# 
_pdbx_chem_comp_identifier.comp_id           LRU 
_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'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+)" 
# 
