data_BEF
# 
_chem_comp.id                                    BEF 
_chem_comp.name                                  "BERYLLIUM TRIFLUORIDE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Be F3" 
_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                    2024-09-27 
_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                        66.007 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1LVK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
BEF BE BE BE -1 0 N N N N N N 32.595 58.188 22.992 ? ? ? BE BEF 1 
BEF F1 F1 F  0  1 N N N N N N 31.324 57.364 23.232 ? ? ? F1 BEF 2 
BEF F2 F2 F  0  1 N N N N N N 33.110 58.885 24.291 ? ? ? F2 BEF 3 
BEF F3 F3 F  0  1 N N N N N N 32.321 59.297 21.951 ? ? ? F3 BEF 4 
# 
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 
BEF BE F1 SING N N 1 
BEF BE F2 SING N N 2 
BEF BE F3 SING N N 3 
# 
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 
BEF SMILES           ACDLabs              10.04 "F[Be-](F)F"                      
BEF SMILES_CANONICAL CACTVS               3.341 "F[Be-](F)F"                      
BEF SMILES           CACTVS               3.341 "F[Be-](F)F"                      
BEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-](F)(F)F"                    
BEF SMILES           "OpenEye OEToolkits" 1.5.0 "[Be-](F)(F)F"                    
BEF InChI            InChI                1.03  InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 
BEF InChIKey         InChI                1.03  OGIAHMCCNXDTIE-UHFFFAOYSA-K       
# 
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 
BEF "SYSTEMATIC NAME" ACDLabs              10.04 "trifluoroberyllate(1-)" 
BEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoroberyllium       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BEF "Create component"  1999-07-08 RCSB 
BEF "Modify descriptor" 2011-06-04 RCSB 
BEF "Modify PCM"        2024-09-27 PDBE 
# 
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.position 
_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 
1 BEF ARG None "Covalent chemical modification" "Amino-acid side chain" "Any position" F2 NH2 ? ? 
2 BEF TYR None "Covalent chemical modification" "Amino-acid side chain" "Any position" F3 OH  ? ? 
# 
