data_RHM
# 
_chem_comp.id                                    RHM 
_chem_comp.name                                  "DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENANTHRENEQUINONE DIIMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N6 Rh" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RH(ME2TRIEN)PHI 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        478.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RHM 
_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        454D 
_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 
RHM N1   N1   N  0 1 N N N 72.186 -5.258 104.024 1.246  0.192  -1.835 N1   RHM 1  
RHM N12  N12  N  0 1 N N N 73.275 -8.678 106.227 1.104  -1.577 1.485  N12  RHM 2  
RHM C2   C2   C  0 1 N N N 71.336 -5.626 101.966 0.892  2.434  -2.778 C2   RHM 3  
RHM C11  C11  C  0 1 N N N 75.069 -8.729 107.540 2.136  -1.491 3.691  C11  RHM 4  
RHM C10  C10  C  0 1 N N R 74.768 -8.553 106.103 2.362  -1.737 2.196  C10  RHM 5  
RHM C3   C3   C  0 1 N N R 72.355 -6.206 102.871 0.985  1.603  -1.501 C3   RHM 6  
RHM C9   C9   C  0 1 N N N 75.430 -7.190 105.741 3.425  -0.790 1.689  C9   RHM 7  
RHM C4   C4   C  0 1 N N N 71.784 -7.661 102.981 2.211  2.029  -0.683 C4   RHM 8  
RHM N5   N5   N  0 1 N N N 72.838 -8.401 103.767 3.305  1.841  -1.665 N5   RHM 9  
RHM C6   C6   C  0 1 N N N 74.040 -8.383 102.893 4.434  1.274  -0.989 C6   RHM 10 
RHM C7   C7   C  0 1 N N N 75.101 -7.363 103.400 4.100  -0.114 -0.386 C7   RHM 11 
RHM N13  N13  N  0 1 N N N 72.516 -5.786 106.833 -0.199 -1.581 -0.718 N13  RHM 12 
RHM RH   RH   RH 2 0 N N N 72.648 -6.936 105.197 1.430  -0.755 -0.205 RH   RHM 13 
RHM C16  C16  C  0 1 Y N N 68.522 -8.441 107.097 -1.737 2.462  1.438  C16  RHM 14 
RHM C17  C17  C  0 1 Y N N 67.323 -8.715 107.734 -2.767 3.279  1.856  C17  RHM 15 
RHM C19  C19  C  0 1 Y N N 67.585 -6.848 109.294 -4.383 1.744  0.962  C19  RHM 16 
RHM C20  C20  C  0 1 Y N N 68.803 -6.496 108.647 -3.353 0.907  0.533  C20  RHM 17 
RHM C24  C24  C  0 1 Y N N 71.326 -5.964 107.435 -1.214 -0.863 -0.363 C24  RHM 18 
RHM C25  C25  C  0 1 Y N N 70.505 -7.015 106.944 -0.898 0.392  0.335  C25  RHM 19 
RHM C27  C27  C  0 1 Y N N 70.032 -3.493 110.543 -5.300 -1.872 -1.069 C27  RHM 20 
RHM C18  C18  C  0 1 Y N N 66.869 -7.945 108.776 -4.085 2.921  1.619  C18  RHM 21 
RHM C28  C28  C  0 1 Y N N 71.202 -3.175 109.888 -4.286 -2.715 -1.496 C28  RHM 22 
RHM C26  C26  C  0 1 Y N N 69.170 -4.530 110.153 -5.002 -0.696 -0.410 C26  RHM 23 
RHM C21  C21  C  0 1 Y N N 69.251 -7.296 107.570 -2.024 1.270  0.775  C21  RHM 24 
RHM C23  C23  C  0 1 Y N N 70.875 -5.145 108.536 -2.649 -1.204 -0.603 C23  RHM 25 
RHM C29  C29  C  0 1 Y N N 71.631 -3.983 108.840 -2.965 -2.388 -1.267 C29  RHM 26 
RHM C22  C22  C  0 1 Y N N 69.571 -5.352 109.060 -3.671 -0.351 -0.172 C22  RHM 27 
RHM N8   N8   N  0 1 N N N 74.621 -6.629 104.597 2.970  0.056  0.579  N8   RHM 28 
RHM N14  N14  N  0 1 N N N 70.949 -7.716 105.871 0.360  0.639  0.509  N14  RHM 29 
RHM HN1  HN1  H  0 1 N N N 71.338 -4.707 104.162 0.413  -0.160 -2.283 HN1  RHM 30 
RHM H12  H12  H  0 1 N N N 72.919 -8.779 107.177 0.760  -2.506 1.295  H12  RHM 31 
RHM H21  1H2  H  0 1 N N N 71.461 -6.329 101.110 1.813  2.324  -3.351 H21  RHM 32 
RHM H22  2H2  H  0 1 N N N 70.305 -5.522 102.378 0.049  2.088  -3.376 H22  RHM 33 
RHM H23  3H2  H  0 1 N N N 71.434 -4.539 101.736 0.748  3.483  -2.520 H23  RHM 34 
RHM H111 1H11 H  0 0 N N N 76.176 -8.636 107.448 1.836  -0.455 3.848  H111 RHM 35 
RHM H112 2H11 H  0 0 N N N 74.556 -8.045 108.257 1.352  -2.156 4.054  H112 RHM 36 
RHM H113 3H11 H  0 0 N N N 74.672 -9.644 108.037 3.060  -1.688 4.236  H113 RHM 37 
RHM H10  H10  H  0 1 N N N 75.130 -9.220 105.286 2.716  -2.766 2.058  H10  RHM 38 
RHM H3   H3   H  0 1 N N N 73.446 -6.294 102.658 0.080  1.697  -0.915 H3   RHM 39 
RHM H91  1H9  H  0 1 N N N 75.519 -6.493 106.607 4.293  -1.370 1.360  H91  RHM 40 
RHM H92  2H9  H  0 1 N N N 76.519 -7.268 105.519 3.743  -0.142 2.516  H92  RHM 41 
RHM H41  1H4  H  0 1 N N N 70.758 -7.721 103.415 2.136  3.067  -0.386 H41  RHM 42 
RHM H42  2H4  H  0 1 N N N 71.525 -8.129 102.002 2.349  1.375  0.170  H42  RHM 43 
RHM HN5  HN5  H  0 1 N N N 72.555 -9.334 104.065 3.584  2.761  -1.973 HN5  RHM 44 
RHM H61  1H6  H  0 1 N N N 74.476 -9.402 102.779 5.260  1.169  -1.699 H61  RHM 45 
RHM H62  2H6  H  0 1 N N N 73.767 -8.192 101.828 4.749  1.950  -0.189 H62  RHM 46 
RHM H71  1H7  H  0 1 N N N 76.082 -7.856 103.590 3.807  -0.800 -1.181 H71  RHM 47 
RHM H72  2H7  H  0 1 N N N 75.413 -6.663 102.590 4.972  -0.510 0.133  H72  RHM 48 
RHM H16  H16  H  0 1 N N N 68.870 -9.087 106.273 -0.712 2.744  1.625  H16  RHM 49 
RHM H17  H17  H  0 1 N N N 66.712 -9.571 107.401 -2.546 4.204  2.370  H17  RHM 50 
RHM H19  H19  H  0 1 N N N 67.208 -6.289 110.167 -5.412 1.472  0.781  H19  RHM 51 
RHM H27  H27  H  0 1 N N N 69.771 -2.885 111.426 -6.332 -2.137 -1.254 H27  RHM 52 
RHM H18  H18  H  0 1 N N N 65.893 -8.217 109.212 -4.884 3.568  1.952  H18  RHM 53 
RHM H28  H28  H  0 1 N N N 71.784 -2.290 110.196 -4.533 -3.632 -2.011 H28  RHM 54 
RHM H26  H26  H  0 1 N N N 68.216 -4.692 110.683 -5.797 -0.045 -0.081 H26  RHM 55 
RHM H29  H29  H  0 1 N N N 72.536 -3.712 108.271 -2.179 -3.048 -1.601 H29  RHM 56 
# 
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 
RHM N1  C3   SING N N 1  
RHM N1  RH   SING N N 2  
RHM N1  HN1  SING N N 3  
RHM N12 C10  SING N N 4  
RHM N12 RH   SING N N 5  
RHM N12 H12  SING N N 6  
RHM C2  C3   SING N N 7  
RHM C2  H21  SING N N 8  
RHM C2  H22  SING N N 9  
RHM C2  H23  SING N N 10 
RHM C11 C10  SING N N 11 
RHM C11 H111 SING N N 12 
RHM C11 H112 SING N N 13 
RHM C11 H113 SING N N 14 
RHM C10 C9   SING N N 15 
RHM C10 H10  SING N N 16 
RHM C3  C4   SING N N 17 
RHM C3  H3   SING N N 18 
RHM C9  N8   SING N N 19 
RHM C9  H91  SING N N 20 
RHM C9  H92  SING N N 21 
RHM C4  N5   SING N N 22 
RHM C4  H41  SING N N 23 
RHM C4  H42  SING N N 24 
RHM N5  C6   SING N N 25 
RHM N5  HN5  SING N N 26 
RHM C6  C7   SING N N 27 
RHM C6  H61  SING N N 28 
RHM C6  H62  SING N N 29 
RHM C7  N8   SING N N 30 
RHM C7  H71  SING N N 31 
RHM C7  H72  SING N N 32 
RHM N13 RH   SING N N 33 
RHM N13 C24  DOUB N N 34 
RHM RH  N8   SING N N 35 
RHM RH  N14  SING N N 36 
RHM C16 C17  DOUB Y N 37 
RHM C16 C21  SING Y N 38 
RHM C16 H16  SING N N 39 
RHM C17 C18  SING Y N 40 
RHM C17 H17  SING N N 41 
RHM C19 C20  SING Y N 42 
RHM C19 C18  DOUB Y N 43 
RHM C19 H19  SING N N 44 
RHM C20 C21  DOUB Y N 45 
RHM C20 C22  SING Y N 46 
RHM C24 C25  SING Y N 47 
RHM C24 C23  SING Y N 48 
RHM C25 C21  SING Y N 49 
RHM C25 N14  DOUB N N 50 
RHM C27 C28  SING Y N 51 
RHM C27 C26  DOUB Y N 52 
RHM C27 H27  SING N N 53 
RHM C18 H18  SING N N 54 
RHM C28 C29  DOUB Y N 55 
RHM C28 H28  SING N N 56 
RHM C26 C22  SING Y N 57 
RHM C26 H26  SING N N 58 
RHM C23 C29  SING Y N 59 
RHM C23 C22  DOUB Y N 60 
RHM C29 H29  SING N N 61 
# 
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 
RHM SMILES           ACDLabs              10.04 N3=C6c1ccccc1c2ccccc2C6=N[Rh+2]345NC(C)CNCCN5CC(N4)C 
RHM InChI            InChI                1.02b 
;InChI=1/C14H8N2.C8H19N4.Rh/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-7(9)5-11-3-4-12-6-8(2)10;/h1-8H;7-11H,3-6H2,1-2H3;/q-2;-3;+7/t;7-,8-;/m.1./s1/rC22H27N6Rh/c1-15-13-23-11-12-28-14-16(2)25-29(28,24-15)26-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22(21)27-29/h3-10,15-16,23-25H,11-14H2,1-2H3/q+2/t15-,16-/m1/s1
;
RHM InChIKey         InChI                1.02b QQQIEFXIPDSOEX-ANOJJXHYBO 
RHM SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CNCCN2C[C@@H](C)N[Rh++]23(N1)N=C4c5ccccc5c6ccccc6C4=N3 
RHM SMILES           CACTVS               3.341 C[CH]1CNCCN2C[CH](C)N[Rh++]23(N1)N=C4c5ccccc5c6ccccc6C4=N3 
RHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CNCC[N@@]2C[C@H](N[Rh+2]23(N1)N=C4c5ccccc5-c6ccccc6C4=N3)C 
RHM SMILES           "OpenEye OEToolkits" 1.5.0 CC1CNCCN2CC(N[Rh+2]23(N1)N=C4c5ccccc5-c6ccccc6C4=N3)C 
# 
_pdbx_chem_comp_identifier.comp_id           RHM 
_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)-N~1~,N~1~'-ethane-1,2-diyldipropane-1,2-diaminato(3-)-kappa~2~N,N'][phenanthrene-9,10-diiminato(2-)-kappa~2~N,N']rhodium(2+)" 
# 
