data_PEJ
# 
_chem_comp.id                                    PEJ 
_chem_comp.name                                  PERIODATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "I O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2004-06-04 
_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                        190.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEJ 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1TB4 
_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 
PEJ I  I  I 0  1 N N N -37.931 29.219 -13.408 -0.000 -0.000 0.000  I  PEJ 1 
PEJ O1 O1 O -1 1 N N N -39.422 28.852 -12.728 0.000  -1.443 -1.021 O1 PEJ 2 
PEJ O2 O2 O 0  1 N N N -37.235 30.636 -12.816 0.000  1.443  -1.021 O2 PEJ 3 
PEJ O3 O3 O 0  1 N N N -38.163 29.286 -15.084 -1.443 0.000  1.020  O3 PEJ 4 
PEJ O4 O4 O 0  1 N N N -36.899 27.904 -13.082 1.443  -0.000 1.021  O4 PEJ 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 
PEJ I O1 SING N N 1 
PEJ I O2 DOUB N N 2 
PEJ I O3 DOUB N N 3 
PEJ I O4 DOUB N N 4 
# 
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 
PEJ SMILES           ACDLabs              10.04 "[O-]I(=O)(=O)=O"                           
PEJ InChI            InChI                1.06  "InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" 
PEJ InChIKey         InChI                1.06  KHIWWQKSHDUIBK-UHFFFAOYSA-M                 
PEJ SMILES_CANONICAL CACTVS               3.385 "[O-][I](=O)(=O)=O"                         
PEJ SMILES           CACTVS               3.385 "[O-][I](=O)(=O)=O"                         
PEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O-]I(=O)(=O)=O"                           
PEJ SMILES           "OpenEye OEToolkits" 2.0.7 "[O-]I(=O)(=O)=O"                           
# 
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 
PEJ "SYSTEMATIC NAME" ACDLabs              10.04 periodate 
PEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 periodate 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PEJ "Create component"  2004-06-04 RCSB 
PEJ "Modify descriptor" 2023-09-23 RCSB 
#