data_IUM # _chem_comp.id IUM _chem_comp.name "URANYL (VI) ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAI _chem_comp.formula "O2 U" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-16 _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 270.028 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IUM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2OLB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 IUM U U U ? 1 N N N N N N -18.105 27.732 15.189 -18.089 27.905 15.141 U IUM 1 IUM O1 O1 O -2 1 N N N N N N -18.578 27.226 13.429 -19.319 26.514 13.292 O1 IUM 2 IUM O2 O2 O -2 1 N N N N N N -17.759 27.989 16.956 -16.815 28.902 17.201 O2 IUM 3 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag IUM U O1 SING N N 1 Y N IUM U O2 SING N N 2 Y N # 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 IUM SMILES ACDLabs 10.04 "[O-][U][O-]" IUM SMILES_CANONICAL CACTVS 3.341 "[O-][U][O-]" IUM SMILES CACTVS 3.341 "[O-][U][O-]" IUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][U+4][O-]" IUM SMILES "OpenEye OEToolkits" 1.5.0 "[O-][U+4][O-]" IUM InChI InChI 1.03 InChI=1S/2O.U/q2*-1; IUM InChIKey InChI 1.03 IZLHQJIUOZHTLW-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier IUM "SYSTEMATIC NAME" ACDLabs 10.04 "For multi-component charged structures, a total zero charge is required!" IUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxidouranium # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 IUM U 7 pentagonal-bipyramid "pentagonal bipyramidal" PBP MetalCoord 1 IUM U 7 "pentagonal bipyramid" "pentagonal bipyramidal" PBP FindGeo # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id IUM _pdbx_chem_comp_atom_coordination_sphere.atom_id U _pdbx_chem_comp_atom_coordination_sphere.descriptor "@PBP{U,O,O,O,O,O,O,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 IUM ALA None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 2 IUM ARG None "Metal coordination" "Any position" U NH1 ? ? "Amino-acid side chain" 3 IUM ARG None "Metal coordination" "Any position" U NE ? ? "Amino-acid side chain" 4 IUM ARG None "Metal coordination" "Any position" U NH2 ? ? "Amino-acid side chain" 5 IUM ARG None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 6 IUM ASN None "Metal coordination" "Any position" U OD1 ? ? "Amino-acid side chain" 7 IUM ASP None "Metal coordination" "Any position" U OD2 ? ? "Amino-acid side chain" 8 IUM ASP None "Metal coordination" "Any position" U OD1 ? ? "Amino-acid side chain" 9 IUM ASP None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 10 IUM ASP None "Metal coordination" "Any position" U O ? ? "Amino-acid backbone" 11 IUM GLN None "Metal coordination" "Any position" U OE1 ? ? "Amino-acid side chain" 12 IUM GLN None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 13 IUM GLN None "Metal coordination" "Any position" U O ? ? "Amino-acid backbone" 14 IUM GLN None "Metal coordination" "Any position" U NE2 ? ? "Amino-acid side chain" 15 IUM GLU None "Metal coordination" "Any position" U OE2 ? ? "Amino-acid side chain" 16 IUM GLU None "Metal coordination" "Any position" U OE1 ? ? "Amino-acid side chain" 17 IUM GLU None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 18 IUM GLU None "Metal coordination" "Any position" U O ? ? "Amino-acid backbone" 19 IUM GLY None "Metal coordination" "Any position" U O ? ? "Amino-acid backbone" 20 IUM GLY None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 21 IUM HIS None "Metal coordination" "Any position" U O ? ? "Amino-acid backbone" 22 IUM HIS None "Metal coordination" "Any position" U OXT ? ? "Amino-acid backbone" 23 IUM HIS None "Metal coordination" "Any position" U ND1 ? ? "Amino-acid side chain" 24 IUM LYS None "Metal coordination" "Any position" U NZ ? ? "Amino-acid side chain" 25 IUM SER None "Metal coordination" "Any position" U OG ? ? "Amino-acid side chain" 26 IUM SER None "Metal coordination" "Any position" U N ? ? "Amino-acid backbone" 27 IUM THR None "Metal coordination" "Any position" U O ? ? "Amino-acid backbone" 28 IUM THR None "Metal coordination" "Any position" U OG1 ? ? "Amino-acid side chain" 29 IUM TYR None "Metal coordination" "Any position" U OH ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IUM "Create component" 1999-07-08 RCSB IUM "Modify descriptor" 2011-06-04 RCSB IUM "Other modification" 2026-07-17 RCSB IUM "Other modification" 2026-07-31 RCSB IUM "Other modification" 2026-09-01 RCSB IUM "Other modification" 2026-09-16 RCSB #