data_RHD # _chem_comp.id RHD _chem_comp.name "RHODIUM HEXAMINE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAI _chem_comp.formula "H18 N6 Rh" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 205.089 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHD _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 165D _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 RHD RH RH RH 3 0 N N N -6.700 12.013 36.949 -0.016 -0.002 -0.008 RH RHD 1 RHD N1 N1 N 0 1 N N N -5.506 13.363 35.871 -1.305 -0.531 -1.299 N1 RHD 2 RHD N2 N2 N 0 1 N N N -5.920 10.430 35.816 1.273 0.527 1.283 N2 RHD 3 RHD N3 N3 N 0 1 N N N -7.886 10.655 38.019 1.347 -0.858 -1.018 N3 RHD 4 RHD N4 N4 N 0 1 N N N -7.467 13.605 38.082 -1.379 0.855 1.002 N4 RHD 5 RHD N5 N5 N 0 1 N N N -5.158 11.767 38.356 0.285 1.610 -0.969 N5 RHD 6 RHD N6 N6 N 0 1 N N N -8.237 12.239 35.542 -0.317 -1.613 0.953 N6 RHD 7 RHD HN11 HN11 H 0 0 N N N -5.665 14.291 36.207 ? ? ? HN11 RHD 8 RHD HN12 HN12 H 0 0 N N N -4.542 13.125 35.992 -0.911 -1.314 -1.798 HN12 RHD 9 RHD HN13 HN13 H 0 0 N N N -5.742 13.315 34.900 -2.100 -0.883 -0.788 HN13 RHD 10 RHD HN21 HN21 H 0 0 N N N -6.331 9.570 36.118 ? ? ? HN21 RHD 11 RHD HN22 HN22 H 0 0 N N N -6.129 10.578 34.849 1.852 -0.280 1.463 HN22 RHD 12 RHD HN23 HN23 H 0 0 N N N -4.929 10.388 35.940 1.864 1.214 0.839 HN23 RHD 13 RHD HN31 HN31 H 0 0 N N N -8.500 11.156 38.628 ? ? ? HN31 RHD 14 RHD HN32 HN32 H 0 0 N N N -8.425 10.107 37.379 2.127 -0.219 -1.053 HN32 RHD 15 RHD HN33 HN33 H 0 0 N N N -7.298 10.053 38.560 1.649 -1.656 -0.479 HN33 RHD 16 RHD HN41 HN41 H 0 0 N N N -8.126 13.254 38.747 ? ? ? HN41 RHD 17 RHD HN42 HN42 H 0 0 N N N -6.719 14.062 38.563 -0.920 1.533 1.591 HN42 RHD 18 RHD HN43 HN43 H 0 0 N N N -7.921 14.257 37.475 -1.942 1.375 0.346 HN43 RHD 19 RHD HN51 HN51 H 0 0 N N N -5.450 11.122 39.062 ? ? ? HN51 RHD 20 RHD HN52 HN52 H 0 0 N N N -4.343 11.413 37.898 0.305 2.354 -0.288 HN52 RHD 21 RHD HN53 HN53 H 0 0 N N N -4.947 12.649 38.777 1.214 1.547 -1.356 HN53 RHD 22 RHD HN61 HN61 H 0 0 N N N -9.016 11.669 35.804 ? ? ? HN61 RHD 23 RHD HN62 HN62 H 0 0 N N N -8.521 13.197 35.510 0.591 -1.977 1.200 HN62 RHD 24 RHD HN63 HN63 H 0 0 N N N -7.907 11.959 34.640 -0.772 -1.356 1.816 HN63 RHD 25 # 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 RHD RH N1 SING N N 1 RHD RH N2 SING N N 2 RHD RH N3 SING N N 3 RHD RH N4 SING N N 4 RHD RH N5 SING N N 5 RHD RH N6 SING N N 6 RHD N1 HN11 SING N N 7 RHD N1 HN12 SING N N 8 RHD N1 HN13 SING N N 9 RHD N2 HN21 SING N N 10 RHD N2 HN22 SING N N 11 RHD N2 HN23 SING N N 12 RHD N3 HN31 SING N N 13 RHD N3 HN32 SING N N 14 RHD N3 HN33 SING N N 15 RHD N4 HN41 SING N N 16 RHD N4 HN42 SING N N 17 RHD N4 HN43 SING N N 18 RHD N5 HN51 SING N N 19 RHD N5 HN52 SING N N 20 RHD N5 HN53 SING N N 21 RHD N6 HN61 SING N N 22 RHD N6 HN62 SING N N 23 RHD N6 HN63 SING N N 24 # 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 RHD InChI InChI 1.06 InChI=1S/6H3N.Rh/h6*1H3;/q;;;;;;+3 RHD InChIKey InChI 1.06 JGYYKTIOJIEIKU-UHFFFAOYSA-N RHD SMILES_CANONICAL CACTVS 3.385 "N.N.N.N.N.N.[Rh+3]" RHD SMILES CACTVS 3.385 "N.N.N.N.N.N.[Rh+3]" RHD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[NH3][Rh+3]([NH3])([NH3])([NH3])([NH3])[NH3]" RHD SMILES "OpenEye OEToolkits" 2.0.7 "[NH3][Rh+3]([NH3])([NH3])([NH3])([NH3])[NH3]" # _pdbx_chem_comp_identifier.comp_id RHD _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 "hexakis($l^{4}-azanyl)rhodium(3+)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RHD "Create component" 1999-07-08 RCSB RHD "Modify descriptor" 2023-09-23 RCSB #