data_ALF # _chem_comp.id ALF _chem_comp.name "TETRAFLUOROALUMINATE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAI _chem_comp.formula "Al F4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-01 _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 102.975 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ALF _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 1TAD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _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 ALF AL AL AL 3 0 N N N N N N 7.392 68.829 74.609 7.403 68.834 74.619 AL ALF 1 ALF F1 F1 F -1 1 N N N N N N 8.574 70.028 75.184 8.625 70.056 75.189 F1 ALF 2 ALF F2 F2 F -1 1 N N N N N N 6.161 67.636 74.036 6.181 67.611 74.049 F2 ALF 3 ALF F3 F3 F -1 1 N N N N N N 8.325 68.619 73.094 8.350 68.604 73.082 F3 ALF 4 ALF F4 F4 F -1 1 N N N N N N 6.468 69.049 76.125 6.456 69.063 76.156 F4 ALF 5 # 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 ALF AL F1 SING N N 1 Y N ALF AL F2 SING N N 2 Y N ALF AL F3 SING N N 3 Y N ALF AL F4 SING N N 4 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 ALF SMILES ACDLabs 10.04 "F[Al-](F)(F)F" ALF SMILES_CANONICAL CACTVS 3.341 "F[Al-](F)(F)F" ALF SMILES CACTVS 3.341 "F[Al-](F)(F)F" ALF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "F[Al-](F)(F)F" ALF SMILES "OpenEye OEToolkits" 1.5.0 "F[Al-](F)(F)F" ALF InChI InChI 1.03 InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 ALF InChIKey InChI 1.03 UYOMQIYKOOHAMK-UHFFFAOYSA-J # 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 ALF "SYSTEMATIC NAME" ACDLabs 10.04 "tetrafluoroaluminate(1-)" ALF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroaluminum # 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 _pdbx_chem_comp_atom_coordination.representative_entry_id 1 ALF AL 6 octahedron octahedral OCT FindGeo 6I03 1 ALF AL 6 octahedral octahedral OCT MetalCoord 6I03 2 ALF AL 5 "square pyramid" "square pyramidal" SPY FindGeo 7OHN 2 ALF AL 5 square-pyramid "square pyramidal" SQP MetalCoord 6S3M # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 ALF AL "@OCT{Al,F,F,F,F,O,O}" MetalCoord 6I03 2 1 ALF AL "@OCT{Al,F,F,F,F,N,O}" MetalCoord 2F90 3 2 ALF AL "@SQP{Al,F,F,F,F,O}" MetalCoord 6S3M 4 2 ALF AL "@SQP{Al,F,F,F,F,P}" MetalCoord 7JL0 # 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 ALF ARG None "Metal coordination" "Any position" AL NH2 ? ? "Amino-acid side chain" 2 ALF ARG None "Metal coordination" "Any position" AL NH1 ? ? "Amino-acid side chain" 3 ALF ASP None "Metal coordination" "Any position" AL OD1 ? ? "Amino-acid side chain" 4 ALF ASP None "Metal coordination" "Any position" AL OD2 ? ? "Amino-acid side chain" 5 ALF GLN None "Metal coordination" "Any position" AL OE1 ? ? "Amino-acid side chain" 6 ALF GLU None "Metal coordination" "Any position" AL OE2 ? ? "Amino-acid side chain" 7 ALF GLU None "Metal coordination" "Any position" AL N ? ? "Amino-acid backbone" 8 ALF GLU None "Metal coordination" "Any position" AL OE1 ? ? "Amino-acid side chain" 9 ALF GLY None "Metal coordination" "Any position" AL N ? ? "Amino-acid backbone" 10 ALF GLY None "Metal coordination" "Any position" AL O ? ? "Amino-acid backbone" 11 ALF HIS None "Metal coordination" "Any position" AL NE2 ? ? "Amino-acid side chain" 12 ALF LYS None "Metal coordination" "Any position" AL NZ ? ? "Amino-acid side chain" 13 ALF SER None "Metal coordination" "Any position" AL OG ? ? "Amino-acid side chain" 14 ALF SER None "Metal coordination" "Any position" AL N ? ? "Amino-acid backbone" 15 ALF THR None "Metal coordination" "Any position" AL N ? ? "Amino-acid backbone" 16 ALF THR None "Metal coordination" "Any position" AL OG1 ? ? "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 ALF "Create component" 1999-07-08 EBI ALF "Modify descriptor" 2011-06-04 RCSB ALF "Other modification" 2026-07-17 RCSB ALF "Other modification" 2026-07-31 RCSB ALF "Other modification" 2026-09-01 RCSB #