data_DRU
# 
_chem_comp.id                                    DRU 
_chem_comp.name                                  
;DELTA-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                     DRU 
_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 
DRU RU   RU   RU 2 0 N N N 18.965 11.143 16.793 0.101  0.112  0.296  RU   DRU 1  
DRU N2   N2   N  0 1 N N N 19.236 9.209  16.097 -0.793 0.380  -1.605 N2   DRU 2  
DRU C3   C3   C  0 1 N N N 18.718 8.074  16.656 -0.405 1.677  -2.164 C3   DRU 3  
DRU C4   C4   C  0 1 N N N 19.020 6.809  16.167 -0.929 1.693  -3.604 C4   DRU 4  
DRU C5   C5   C  0 1 N N N 19.873 6.726  15.085 -2.395 1.348  -3.639 C5   DRU 5  
DRU C6   C6   C  0 1 N N N 20.394 7.856  14.520 -2.982 0.809  -2.605 C6   DRU 6  
DRU C7   C7   C  0 1 N N S 20.072 9.111  15.036 -2.220 0.520  -1.341 C7   DRU 7  
DRU C8   C8   C  0 1 N N S 20.560 10.391 14.512 -2.596 -0.714 -0.503 C8   DRU 8  
DRU C9   C9   C  0 1 N N N 21.432 10.496 13.423 -4.066 -0.921 -0.123 C9   DRU 9  
DRU C10  C10  C  0 1 N N N 21.834 11.742 13.003 -4.153 -2.271 0.574  C10  DRU 10 
DRU C11  C11  C  0 1 N N N 21.377 12.873 13.662 -3.229 -2.252 1.803  C11  DRU 11 
DRU C12  C12  C  0 1 N N N 20.519 12.726 14.737 -1.783 -2.041 1.273  C12  DRU 12 
DRU N13  N13  N  0 1 N N N 20.125 11.503 15.156 -1.790 -0.715 0.703  N13  DRU 13 
DRU N26  N26  N  0 1 N N N 20.607 11.075 18.060 1.096  -1.602 -0.461 N26  DRU 14 
DRU C27  C27  C  0 1 N N N 21.391 9.984  18.240 0.390  -2.814 -0.085 C27  DRU 15 
DRU C28  C28  C  0 1 N N N 22.521 10.023 19.021 1.215  -4.047 -0.470 C28  DRU 16 
DRU C29  C29  C  0 1 N N N 22.868 11.234 19.639 2.575  -4.002 0.230  C29  DRU 17 
DRU C30  C30  C  0 1 N N N 22.084 12.348 19.479 3.260  -2.695 -0.182 C30  DRU 18 
DRU C31  C31  C  0 1 N N S 20.924 12.253 18.671 2.345  -1.575 0.314  C31  DRU 19 
DRU C32  C32  C  0 1 N N R 19.987 13.352 18.411 2.909  -0.145 0.261  C32  DRU 20 
DRU C33  C33  C  0 1 N N N 20.153 14.642 18.940 4.299  0.027  -0.357 C33  DRU 21 
DRU C34  C34  C  0 1 N N N 19.228 15.615 18.655 4.722  1.461  -0.027 C34  DRU 22 
DRU C35  C35  C  0 1 N N N 18.155 15.319 17.832 3.681  2.416  -0.616 C35  DRU 23 
DRU C36  C36  C  0 1 N N N 18.030 14.031 17.312 2.289  2.064  -0.081 C36  DRU 24 
DRU N37  N37  N  0 1 N N N 18.947 13.062 17.586 1.977  0.698  -0.507 N37  DRU 25 
DRU CG   CG   C  0 1 N N N 17.921 11.137 19.605 -1.868 1.980  1.327  CG   DRU 26 
DRU CD2  CD2  C  0 1 N N N 17.122 10.639 20.578 -1.853 2.305  2.836  CD2  DRU 27 
DRU ND1  ND1  N  0 1 N N N 17.901 10.449 18.410 -0.458 2.058  0.887  ND1  DRU 28 
DRU CE1  CE1  C  0 1 N N N 17.030 9.525  18.780 0.348  2.388  2.083  CE1  DRU 29 
DRU NE2  NE2  N  0 1 N N N 16.523 9.546  20.000 -0.589 3.069  3.013  NE2  DRU 30 
DRU H31  1H3  H  0 1 N N N 18.966 8.086  17.743 0.676  1.778  -2.166 H31  DRU 31 
DRU H32  2H3  H  0 1 N N N 17.608 8.177  16.669 -0.861 2.487  -1.602 H32  DRU 32 
DRU H41  1H4  H  0 1 N N N 19.417 6.180  16.997 -0.373 0.968  -4.200 H41  DRU 33 
DRU H42  2H4  H  0 1 N N N 18.073 6.271  15.930 -0.785 2.688  -4.028 H42  DRU 34 
DRU H51  1H5  H  0 1 N N N 20.142 5.742  14.665 -2.973 1.549  -4.531 H51  DRU 35 
DRU H61  1H6  H  0 1 N N N 21.069 7.755  13.653 -4.035 0.566  -2.653 H61  DRU 36 
DRU H77  7H7  H  0 1 N N N 20.738 8.550  14.339 -2.362 1.392  -0.676 H77  DRU 37 
DRU H88  8H8  H  0 1 N N N 21.074 10.015 13.597 -2.302 -1.590 -1.112 H88  DRU 38 
DRU H91  1H9  H  0 1 N N N 22.337 9.879  13.629 -4.669 -0.927 -1.026 H91  DRU 39 
DRU H92  2H9  H  0 1 N N N 20.989 9.952  12.556 -4.377 -0.130 0.550  H92  DRU 40 
DRU H101 1H10 H  0 0 N N N 22.949 11.768 12.988 -3.826 -3.057 -0.104 H101 DRU 41 
DRU H102 2H10 H  0 0 N N N 21.595 11.844 11.919 -5.174 -2.461 0.895  H102 DRU 42 
DRU H111 1H11 H  0 0 N N N 22.256 13.479 13.985 -3.286 -3.205 2.316  H111 DRU 43 
DRU H112 2H11 H  0 0 N N N 20.904 13.555 12.917 -3.499 -1.431 2.453  H112 DRU 44 
DRU H121 1H12 H  0 0 N N N 20.962 13.263 15.608 -1.616 -2.816 0.534  H121 DRU 45 
DRU H122 2H12 H  0 0 N N N 19.605 13.332 14.535 -1.088 -2.126 2.100  H122 DRU 46 
DRU H271 1H27 H  0 0 N N N 21.686 9.607  17.233 -0.547 -2.860 -0.653 H271 DRU 47 
DRU H272 2H27 H  0 0 N N N 20.744 9.158  18.618 0.204  -2.835 0.985  H272 DRU 48 
DRU H281 1H28 H  0 0 N N N 23.388 9.662  18.421 1.358  -4.063 -1.549 H281 DRU 49 
DRU H282 2H28 H  0 0 N N N 22.451 9.227  19.799 0.677  -4.945 -0.162 H282 DRU 50 
DRU H291 1H29 H  0 0 N N N 22.989 11.046 20.731 2.432  -4.019 1.309  H291 DRU 51 
DRU H292 2H29 H  0 0 N N N 23.910 11.494 19.338 3.177  -4.852 -0.080 H292 DRU 52 
DRU H301 1H30 H  0 0 N N N 22.718 13.185 19.103 4.232  -2.620 0.296  H301 DRU 53 
DRU H302 2H30 H  0 0 N N N 21.793 12.732 20.485 3.355  -2.648 -1.262 H302 DRU 54 
DRU H331 31H3 H  0 0 N N N 21.576 12.846 19.355 2.094  -1.782 1.367  H331 DRU 55 
DRU H332 32H3 H  0 0 N N N 20.126 14.053 19.267 2.943  0.234  1.292  H332 DRU 56 
DRU H33A 1H33 H  0 0 N N N 20.255 14.562 20.048 4.992  -0.678 0.091  H33A DRU 57 
DRU H33B 2H33 H  0 0 N N N 21.163 15.017 18.653 4.245  -0.110 -1.432 H33B DRU 58 
DRU H341 1H34 H  0 0 N N N 19.762 16.501 18.238 4.770  1.590  1.052  H341 DRU 59 
DRU H342 2H34 H  0 0 N N N 18.837 16.025 19.615 5.697  1.664  -0.469 H342 DRU 60 
DRU H351 1H35 H  0 0 N N N 18.140 16.048 16.989 3.928  3.439  -0.338 H351 DRU 61 
DRU H352 2H35 H  0 0 N N N 17.212 15.582 18.366 3.681  2.323  -1.703 H352 DRU 62 
DRU H361 1H36 H  0 0 N N N 17.024 13.642 17.596 2.293  2.134  1.003  H361 DRU 63 
DRU H362 2H36 H  0 0 N N N 17.940 14.115 16.204 1.567  2.763  -0.501 H362 DRU 64 
DRU HG1  1HG  H  0 1 N N N 18.968 11.223 19.978 -2.471 2.712  0.790  HG1  DRU 65 
DRU HG2  2HG  H  0 1 N N N 17.684 12.213 19.430 -2.258 0.976  1.162  HG2  DRU 66 
DRU HD21 1HD2 H  0 0 N N N 17.651 10.417 21.534 -2.713 2.918  3.105  HD21 DRU 67 
DRU HD22 2HD2 H  0 0 N N N 16.406 11.380 21.004 -1.834 1.388  3.426  HD22 DRU 68 
DRU HE11 1HE1 H  0 0 N N N 17.484 8.522  18.604 0.737  1.477  2.539  HE11 DRU 69 
DRU HE12 2HE1 H  0 0 N N N 16.189 9.521  18.049 1.166  3.056  1.815  HE12 DRU 70 
DRU HE21 1HE2 H  0 0 N N N 15.503 9.555  20.033 -0.261 2.875  3.948  HE21 DRU 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 
DRU RU  N2   SING N N 1  
DRU RU  N13  SING N N 2  
DRU RU  N26  SING N N 3  
DRU RU  N37  SING N N 4  
DRU RU  ND1  SING N N 5  
DRU N2  C3   SING N N 6  
DRU N2  C7   SING N N 7  
DRU C3  C4   SING N N 8  
DRU C3  H31  SING N N 9  
DRU C3  H32  SING N N 10 
DRU C4  C5   SING N N 11 
DRU C4  H41  SING N N 12 
DRU C4  H42  SING N N 13 
DRU C5  C6   DOUB N N 14 
DRU C5  H51  SING N N 15 
DRU C6  C7   SING N N 16 
DRU C6  H61  SING N N 17 
DRU C7  C8   SING N N 18 
DRU C7  H77  SING N N 19 
DRU C8  C9   SING N N 20 
DRU C8  N13  SING N N 21 
DRU C8  H88  SING N N 22 
DRU C9  C10  SING N N 23 
DRU C9  H91  SING N N 24 
DRU C9  H92  SING N N 25 
DRU C10 C11  SING N N 26 
DRU C10 H101 SING N N 27 
DRU C10 H102 SING N N 28 
DRU C11 C12  SING N N 29 
DRU C11 H111 SING N N 30 
DRU C11 H112 SING N N 31 
DRU C12 N13  SING N N 32 
DRU C12 H121 SING N N 33 
DRU C12 H122 SING N N 34 
DRU N26 C27  SING N N 35 
DRU N26 C31  SING N N 36 
DRU C27 C28  SING N N 37 
DRU C27 H271 SING N N 38 
DRU C27 H272 SING N N 39 
DRU C28 C29  SING N N 40 
DRU C28 H281 SING N N 41 
DRU C28 H282 SING N N 42 
DRU C29 C30  SING N N 43 
DRU C29 H291 SING N N 44 
DRU C29 H292 SING N N 45 
DRU C30 C31  SING N N 46 
DRU C30 H301 SING N N 47 
DRU C30 H302 SING N N 48 
DRU C31 C32  SING N N 49 
DRU C31 H331 SING N N 50 
DRU C32 C33  SING N N 51 
DRU C32 N37  SING N N 52 
DRU C32 H332 SING N N 53 
DRU C33 C34  SING N N 54 
DRU C33 H33A SING N N 55 
DRU C33 H33B SING N N 56 
DRU C34 C35  SING N N 57 
DRU C34 H341 SING N N 58 
DRU C34 H342 SING N N 59 
DRU C35 C36  SING N N 60 
DRU C35 H351 SING N N 61 
DRU C35 H352 SING N N 62 
DRU C36 N37  SING N N 63 
DRU C36 H361 SING N N 64 
DRU C36 H362 SING N N 65 
DRU CG  CD2  SING N N 66 
DRU CG  ND1  SING N N 67 
DRU CG  HG1  SING N N 68 
DRU CG  HG2  SING N N 69 
DRU CD2 NE2  SING N N 70 
DRU CD2 HD21 SING N N 71 
DRU CD2 HD22 SING N N 72 
DRU ND1 CE1  SING N N 73 
DRU CE1 NE2  SING N N 74 
DRU CE1 HE11 SING N N 75 
DRU CE1 HE12 SING N N 76 
DRU 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 
DRU SMILES           ACDLabs              10.04 N13CCCCC1C2N(CCCC2)[Ru+2]37(N4CCNC4)N5CCC=CC5C6N7CCCC6 
DRU 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-;;/m10../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
;
DRU InChIKey         InChI                1.02b VYHCFZQRSJXRTR-PSMKRZQTBQ 
DRU SMILES_CANONICAL CACTVS               3.341 C1CCN2[C@@H](C1)[C@H]3CCCCN3[Ru++]24(N5CCNC5)N6CCCC[C@H]6[C@@H]7C=CCCN47 
DRU SMILES           CACTVS               3.341 C1CCN2[CH](C1)[CH]3CCCCN3[Ru++]24(N5CCNC5)N6CCCC[CH]6[CH]7C=CCCN47 
DRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCN2C(C1)C3CCCCN3[Ru+2]24(N5CCCCC5C6N4CCC=C6)N7CCNC7 
DRU SMILES           "OpenEye OEToolkits" 1.5.0 C1CCN2C(C1)C3CCCCN3[Ru+2]24(N5CCCCC5C6N4CCC=C6)N7CCNC7 
# 
_pdbx_chem_comp_identifier.comp_id           DRU 
_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+)" 
# 
