data_R3H
# 
_chem_comp.id                                    R3H 
_chem_comp.name                                  "tetrakis(oxidanyl)titanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H4 O4 Ti" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     2020-08-27 
_chem_comp.pdbx_modified_date                    2026-09-16 
_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                        115.896 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R3H 
_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        7A70 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_comp_type                        "metal-containing ligand" 
_chem_comp.pdbx_pcm                              ? 
# 
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 
R3H O  O1  O  -1 1 N N N N N N 8.984 17.093 8.286  1.135  -0.182 -1.484 O  R3H 1 
R3H O1 O2  O  -1 1 N N N N N N 9.779 19.407 10.204 0.712  -1.334 0.841  O1 R3H 2 
R3H O2 O3  O  -1 1 N N N N N N 6.800 18.648 9.879  0.409  1.259  1.164  O2 R3H 3 
R3H O3 O4  O  -1 1 N N N N N N 8.720 16.676 11.318 -1.630 -0.665 -0.165 O3 R3H 4 
R3H TI TI1 TI ?  0 N N N N N N 8.573 17.960 9.924  -0.026 0.133  -0.159 TI R3H 5 
R3H H1 H1  H  0  1 N N N N N N 9.871 16.754 8.320  0.701  -0.382 -2.206 H1 R3H 6 
R3H H2 H2  H  0  1 N N N N N N 9.571 19.839 11.024 0.074  -1.770 1.233  H2 R3H 7 
R3H H3 H3  H  0  1 N N N N N N 6.606 19.079 10.703 -0.313 1.590  1.510  H3 R3H 8 
R3H H4 H4  H  0  1 N N N N N N 8.518 17.087 12.150 -2.250 -0.065 -0.241 H4 R3H 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 
_chem_comp_bond.pdbx_metal_coordination_flag 
_chem_comp_bond.pdbx_metal_pi_flag 
R3H O  TI SING N N 1 Y N 
R3H O2 TI SING N N 2 Y N 
R3H TI O1 SING N N 3 Y N 
R3H TI O3 SING N N 4 Y N 
R3H O  H1 SING N N 5 N N 
R3H O1 H2 SING N N 6 N N 
R3H O2 H3 SING N N 7 N N 
R3H O3 H4 SING N N 8 N 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 
R3H InChI            InChI                1.03  InChI=1S/4H2O.Ti/h4*1H2;/q;;;;+4/p-4 
R3H InChIKey         InChI                1.03  LLZRNZOLAXHGLL-UHFFFAOYSA-J          
R3H SMILES_CANONICAL CACTVS               3.385 "O[Ti](O)(O)O"                       
R3H SMILES           CACTVS               3.385 "O[Ti](O)(O)O"                       
R3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Ti](O)(O)O"                       
R3H SMILES           "OpenEye OEToolkits" 2.0.7 "O[Ti](O)(O)O"                       
# 
_pdbx_chem_comp_identifier.comp_id           R3H 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "tetrakis(oxidanyl)titanium" 
# 
_pdbx_chem_comp_atom_coordination.geometry_id           1 
_pdbx_chem_comp_atom_coordination.comp_id               R3H 
_pdbx_chem_comp_atom_coordination.atom_id               TI 
_pdbx_chem_comp_atom_coordination.number                4 
_pdbx_chem_comp_atom_coordination.geometry_calculated   tetrahedron 
_pdbx_chem_comp_atom_coordination.geometry_generic      tetrahedral 
_pdbx_chem_comp_atom_coordination.geometry_abbr         TET 
_pdbx_chem_comp_atom_coordination.provenance            FindGeo 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R3H "Create component"   2020-08-27 PDBE 
R3H "Initial release"    2021-01-13 RCSB 
R3H "Other modification" 2026-07-17 RCSB 
R3H "Other modification" 2026-07-31 RCSB 
R3H "Other modification" 2026-09-16 RCSB 
#