data_CQ4
#

_chem_comp.id                                   CQ4
_chem_comp.name                                 Chromate
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Cr O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Dioxido(dioxo)chromium"
_chem_comp.pdbx_formal_charge                   -2
_chem_comp.pdbx_initial_date                    2015-02-10
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       115.994
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CQ4
_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       4XXU
_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
CQ4  O1  O1   O   -1  1  N  N  N  -19.821  12.661  -27.160   0.000   1.357  -0.959  O1  CQ4  1  
CQ4  O2  O2   O   -1  1  N  N  N  -21.676  11.079  -28.527   0.000  -1.357  -0.959  O2  CQ4  2  
CQ4  CR  CR1  CR   0  0  N  N  N  -20.238  11.957  -28.629  -0.000  -0.000   0.000  CR  CQ4  3  
CQ4  O3  O3   O    0  1  N  N  N  -20.495  13.136  -29.787   1.357  -0.000   0.959  O3  CQ4  4  
CQ4  O4  O4   O    0  1  N  N  N  -18.968  10.942  -29.112  -1.357   0.000   0.959  O4  CQ4  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
CQ4  O3  CR  DOUB  N  N  1  
CQ4  O4  CR  DOUB  N  N  2  
CQ4  CR  O2  SING  N  N  3  
CQ4  CR  O1  SING  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
CQ4  SMILES            ACDLabs               12.01  "[O-][Cr]([O-])(=O)=O"  
CQ4  InChI             InChI                 1.03   "InChI=1S/Cr.4O/q;;;2*-1"  
CQ4  InChIKey          InChI                 1.03   ZCDOYSPFYFSLEW-UHFFFAOYSA-N  
CQ4  SMILES_CANONICAL  CACTVS                3.385  "[O-][Cr]([O-])(=O)=O"  
CQ4  SMILES            CACTVS                3.385  "[O-][Cr]([O-])(=O)=O"  
CQ4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "[O-][Cr](=O)(=O)[O-]"  
CQ4  SMILES            "OpenEye OEToolkits"  1.9.2  "[O-][Cr](=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
CQ4  "SYSTEMATIC NAME"  ACDLabs               12.01  "dioxido(dioxo)chromium"  
CQ4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "bis(oxidanidyl)-bis(oxidanylidene)chromium"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CQ4  "Create component"  2015-02-10  RCSB  
CQ4  "Initial release"   2016-09-14  RCSB  
CQ4  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CQ4
_pdbx_chem_comp_synonyms.name        "Dioxido(dioxo)chromium"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##