data_A1JTN
# 
_chem_comp.id                                    A1JTN 
_chem_comp.name                                  "dirhodium tetraacetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 O8 Rh2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-11-04 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        441.987 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JTN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        9T05 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1JTN RH1 RH1 RH 0 0 N N N N N N 18.040 47.781 -7.580 ? ? ? RH1 A1JTN 1  
A1JTN RH2 RH2 RH 0 0 N N N N N N 20.376 47.843 -7.281 ? ? ? RH2 A1JTN 2  
A1JTN O3  O3  O  0 1 N N N N N N ?      ?      ?      ? ? ? O3  A1JTN 3  
A1JTN O4  O4  O  0 1 N N N N N N ?      ?      ?      ? ? ? O4  A1JTN 4  
A1JTN O2  O2  O  0 1 N N N N N N ?      ?      ?      ? ? ? O2  A1JTN 5  
A1JTN O1  O1  O  0 1 N N N N N N ?      ?      ?      ? ? ? O1  A1JTN 6  
A1JTN C1  C1  C  0 1 N N N N N N ?      ?      ?      ? ? ? C1  A1JTN 7  
A1JTN C2  C2  C  0 1 N N N N N N ?      ?      ?      ? ? ? C2  A1JTN 8  
A1JTN C3  C3  C  0 1 N N N N N N ?      ?      ?      ? ? ? C3  A1JTN 9  
A1JTN C4  C4  C  0 1 N N N N N N ?      ?      ?      ? ? ? C4  A1JTN 10 
A1JTN C5  C5  C  0 1 N N N N N N ?      ?      ?      ? ? ? C5  A1JTN 11 
A1JTN O6  O6  O  0 1 N N N N N N ?      ?      ?      ? ? ? O6  A1JTN 12 
A1JTN C7  C7  C  0 1 N N N N N N ?      ?      ?      ? ? ? C7  A1JTN 13 
A1JTN O5  O5  O  0 1 N N N N N N ?      ?      ?      ? ? ? O5  A1JTN 14 
A1JTN C9  C9  C  0 1 N N N N N N ?      ?      ?      ? ? ? C9  A1JTN 15 
A1JTN O8  O8  O  0 1 N N N N N N ?      ?      ?      ? ? ? O8  A1JTN 16 
A1JTN C6  C6  C  0 1 N N N N N N ?      ?      ?      ? ? ? C6  A1JTN 17 
A1JTN O9  O9  O  0 1 N N N N N N ?      ?      ?      ? ? ? O9  A1JTN 18 
A1JTN H1  H1  H  0 1 N N N N N N ?      ?      ?      ? ? ? H1  A1JTN 19 
A1JTN H2  H2  H  0 1 N N N N N N ?      ?      ?      ? ? ? H2  A1JTN 20 
A1JTN H3  H3  H  0 1 N N N N N N ?      ?      ?      ? ? ? H3  A1JTN 21 
A1JTN H4  H4  H  0 1 N N N N N N ?      ?      ?      ? ? ? H4  A1JTN 22 
A1JTN H5  H5  H  0 1 N N N N N N ?      ?      ?      ? ? ? H5  A1JTN 23 
A1JTN H6  H6  H  0 1 N N N N N N ?      ?      ?      ? ? ? H6  A1JTN 24 
A1JTN H7  H7  H  0 1 N N N N N N ?      ?      ?      ? ? ? H7  A1JTN 25 
A1JTN H8  H8  H  0 1 N N N N N N ?      ?      ?      ? ? ? H8  A1JTN 26 
A1JTN H9  H9  H  0 1 N N N N N N ?      ?      ?      ? ? ? H9  A1JTN 27 
A1JTN H10 H10 H  0 1 N N N N N N ?      ?      ?      ? ? ? H10 A1JTN 28 
A1JTN H11 H11 H  0 1 N N N N N N ?      ?      ?      ? ? ? H11 A1JTN 29 
A1JTN H12 H12 H  0 1 N N N N N N ?      ?      ?      ? ? ? H12 A1JTN 30 
# 
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 
A1JTN RH1 RH2 SING N N 1  
A1JTN RH2 O3  SING N N 2  
A1JTN RH2 O4  SING N N 3  
A1JTN RH1 O2  SING N N 4  
A1JTN RH1 O1  SING N N 5  
A1JTN O3  C1  DOUB N N 6  
A1JTN O4  C2  DOUB N N 7  
A1JTN O1  C3  SING N N 8  
A1JTN O2  C4  SING N N 9  
A1JTN C3  C5  SING N N 10 
A1JTN C3  O6  DOUB N N 11 
A1JTN C1  C7  SING N N 12 
A1JTN C1  O5  SING N N 13 
A1JTN C2  C9  SING N N 14 
A1JTN C2  O8  SING N N 15 
A1JTN C4  C6  SING N N 16 
A1JTN C4  O9  DOUB N N 17 
A1JTN RH2 O9  SING N N 18 
A1JTN RH1 O5  SING N N 19 
A1JTN RH1 O8  SING N N 20 
A1JTN RH2 O6  SING N N 21 
A1JTN C5  H1  SING N N 22 
A1JTN C5  H2  SING N N 23 
A1JTN C5  H3  SING N N 24 
A1JTN C7  H4  SING N N 25 
A1JTN C7  H5  SING N N 26 
A1JTN C7  H6  SING N N 27 
A1JTN C9  H7  SING N N 28 
A1JTN C9  H8  SING N N 29 
A1JTN C9  H9  SING N N 30 
A1JTN C6  H10 SING N N 31 
A1JTN C6  H11 SING N N 32 
A1JTN C6  H12 SING N N 33 
# 
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 
A1JTN InChI            InChI                1.06  "InChI=1S/4C2H4O2.2Rh/c4*1-2(3)4;;/h4*1H3,(H,3,4);;/q;;;;;+4/p-4" 
A1JTN InChIKey         InChI                1.06  SPGGKCDNPQYSHY-UHFFFAOYSA-J                                       
A1JTN SMILES_CANONICAL CACTVS               3.385 "[Rh].CC(=O)O[Rh](OC(=O)C)(OC(=O)C)OC(=O)C"                       
A1JTN SMILES           CACTVS               3.385 "[Rh].CC(=O)O[Rh](OC(=O)C)(OC(=O)C)OC(=O)C"                       
A1JTN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=O[Rh]234O=C(O[Rh]2(O1)(OC(=O3)C)OC(=O4)C)C"                  
A1JTN SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=O[Rh]234O=C(O[Rh]2(O1)(OC(=O3)C)OC(=O4)C)C"                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JTN "Create component" 2025-11-04 PDBE 
A1JTN "Initial release"  2025-12-17 RCSB 
# 
