data_D5A
# 
_chem_comp.id                                    D5A 
_chem_comp.name                                  
;trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N2 O7 Rh2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-14 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        416.961 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D5A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        7QHR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
D5A O9  O1  O  0 1 N N N 48.622 14.759 -8.904 ? ? ? O9  D5A 1  
D5A RH3 RH1 RH 0 0 N N N 48.091 15.664 -7.162 ? ? ? RH3 D5A 2  
D5A O12 O2  O  0 1 N N N 49.215 14.150 -6.212 ? ? ? O12 D5A 3  
D5A O14 O3  O  0 1 N N N 46.927 17.128 -8.079 ? ? ? O14 D5A 4  
D5A O15 O4  O  0 1 N N N 46.905 13.170 -8.481 ? ? ? O15 D5A 5  
D5A RH4 RH2 RH 0 0 N N N 46.244 13.975 -6.708 ? ? ? RH4 D5A 6  
D5A O13 O5  O  0 1 N N N 45.452 14.678 -5.150 ? ? ? O13 D5A 7  
D5A O11 O6  O  0 1 N N N 47.678 12.721 -5.800 ? ? ? O11 D5A 8  
D5A O10 O7  O  0 1 N N N 47.488 16.490 -5.349 ? ? ? O10 D5A 9  
D5A C1  C1  C  0 1 N N N 48.853 13.065 -5.758 ? ? ? C1  D5A 10 
D5A C2  C2  C  0 1 N N N 49.870 12.119 -5.095 ? ? ? C2  D5A 11 
D5A N1  N1  N  0 1 Y N N 44.652 15.133 -7.103 ? ? ? N1  D5A 12 
D5A N2  N2  N  0 1 Y N N 42.987 16.453 -7.364 ? ? ? N2  D5A 13 
D5A C3  C3  C  0 1 Y N N 43.788 15.875 -6.446 ? ? ? C3  D5A 14 
D5A C4  C4  C  0 1 Y N N 43.397 16.035 -8.572 ? ? ? C4  D5A 15 
D5A C5  C5  C  0 1 Y N N 44.445 15.197 -8.420 ? ? ? C5  D5A 16 
D5A H5  H7  H  0 1 N N N 50.869 12.579 -5.118 ? ? ? H5  D5A 17 
D5A H6  H8  H  0 1 N N N 49.575 11.937 -4.051 ? ? ? H6  D5A 18 
D5A H7  H9  H  0 1 N N N 49.893 11.165 -5.642 ? ? ? H7  D5A 19 
D5A H8  H10 H  0 1 N N N 43.731 15.998 -5.375 ? ? ? H8  D5A 20 
D5A H9  H11 H  0 1 N N N 42.958 16.323 -9.516 ? ? ? H9  D5A 21 
D5A H10 H12 H  0 1 N N N 44.997 14.688 -9.197 ? ? ? H10 D5A 22 
D5A H1  H1  H  0 1 N N N 46.131 14.968 -4.552 ? ? ? H1  D5A 23 
D5A H2  H2  H  0 1 N N N 47.855 13.181 -8.500 ? ? ? H2  D5A 24 
D5A H3  H3  H  0 1 N N N 48.244 15.233 -9.636 ? ? ? H3  D5A 25 
D5A H11 H13 H  0 1 N N N 47.831 17.373 -5.273 ? ? ? H11 D5A 26 
D5A H12 H14 H  0 1 N N N 46.556 17.699 -7.417 ? ? ? H12 D5A 27 
# 
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 
D5A O9  RH3 SING N N 1  
D5A RH3 O12 SING N N 2  
D5A RH3 O14 SING N N 3  
D5A RH3 O10 SING N N 4  
D5A O12 C1  DOUB N N 5  
D5A O15 RH4 SING N N 6  
D5A RH4 O13 SING N N 7  
D5A RH4 O11 SING N N 8  
D5A RH4 N1  SING N N 9  
D5A O11 C1  SING N N 10 
D5A C1  C2  SING N N 11 
D5A N1  C3  SING Y N 12 
D5A N1  C5  SING Y N 13 
D5A N2  C3  DOUB Y N 14 
D5A N2  C4  SING Y N 15 
D5A C4  C5  DOUB Y N 16 
D5A C2  H5  SING N N 17 
D5A C2  H6  SING N N 18 
D5A C2  H7  SING N N 19 
D5A C3  H8  SING N N 20 
D5A C4  H9  SING N N 21 
D5A C5  H10 SING N N 22 
D5A RH3 RH4 SING N N 23 
D5A H1  O13 SING N N 24 
D5A H2  O15 SING N N 25 
D5A H3  O9  SING N N 26 
D5A H11 O10 SING N N 27 
D5A H12 O14 SING N N 28 
# 
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 
D5A InChI            InChI                1.06  "InChI=1S/C3H3N2.C2H4O2.5H2O.2Rh/c1-2-5-3-4-1;1-2(3)4;;;;;;;/h1-3H;1H3,(H,3,4);5*1H2;;/q-1;;;;;;;+3;+4/p-6" 
D5A InChIKey         InChI                1.06  BYUCGAKRVFARFM-UHFFFAOYSA-H                                                                                 
D5A SMILES_CANONICAL CACTVS               3.385 "CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O"                                                                        
D5A SMILES           CACTVS               3.385 "CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O"                                                                        
D5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=O[Rh]([Rh](O1)(n2ccnc2)(O)O)(O)(O)O"                                                                   
D5A SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=O[Rh]([Rh](O1)(n2ccnc2)(O)O)(O)(O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           D5A 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[5-methyl-2,2,3,3,3-pentakis(oxidanyl)-1,4$l^{3}-dioxa-2$l^{5},3$l^{5}-dirhodacyclopent-4-en-2-yl]imidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D5A "Create component"   2021-12-14 PDBE 
D5A "Modify coordinates" 2022-03-29 PDBE 
D5A "Initial release"    2022-06-08 RCSB 
D5A "Modify descriptor"  2022-08-22 RCSB 
# 
