data_BO4
# 
_chem_comp.id                                    BO4 
_chem_comp.name                                  "BORATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "B H4 O4" 
_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                    2008-10-14 
_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                        78.840 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BO4 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1B33 
_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 
BO4 B   B   B -1 1 N N N 52.429 49.507 10.267 -0.017 0.000  0.012  B   BO4 1 
BO4 O1  O1  O 0  1 N N N 52.843 48.245 10.365 0.426  1.116  0.665  O1  BO4 2 
BO4 O2  O2  O 0  1 N N N 51.375 49.656 11.110 -1.384 0.000  -0.015 O2  BO4 3 
BO4 O3  O3  O 0  1 N N N 53.459 50.272 10.669 0.426  -1.116 0.665  O3  BO4 4 
BO4 O4  O4  O 0  1 N N N 52.109 49.780 8.960  0.464  0.000  -1.268 O4  BO4 5 
BO4 HO1 HO1 H 0  1 N N N 53.580 48.140 9.775  0.092  1.879  0.173  HO1 BO4 6 
BO4 HO2 HO2 H 0  1 N N N 51.079 50.556 11.040 -1.654 -0.802 -0.483 HO2 BO4 7 
BO4 HO3 HO3 H 0  1 N N N 53.163 51.172 10.599 1.392  -1.077 0.661  HO3 BO4 8 
BO4 HO4 HO4 H 0  1 N N N 51.813 50.680 8.890  1.428  0.000  -1.205 HO4 BO4 9 
# 
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 
BO4 B  O1  SING N N 1 
BO4 B  O2  SING N N 2 
BO4 B  O3  SING N N 3 
BO4 B  O4  SING N N 4 
BO4 O1 HO1 SING N N 5 
BO4 O2 HO2 SING N N 6 
BO4 O3 HO3 SING N N 7 
BO4 O4 HO4 SING N N 8 
# 
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 
BO4 SMILES           ACDLabs              10.04 O[B-](O)(O)O                       
BO4 InChI            InChI                1.02b InChI=1/BH4O4/c2-1(3,4)5/h2-5H/q-1 
BO4 InChIKey         InChI                1.02b KCFLOKKYWBPKFN-UHFFFAOYAD          
BO4 SMILES_CANONICAL CACTVS               3.341 O[B-](O)(O)O                       
BO4 SMILES           CACTVS               3.341 O[B-](O)(O)O                       
BO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [B-](O)(O)(O)O                     
BO4 SMILES           "OpenEye OEToolkits" 1.5.0 [B-](O)(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 
BO4 "SYSTEMATIC NAME" ACDLabs              10.04 tetrahydroxyborate(1-) 
BO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrahydroxyboron      
# 
