data_ZH3
# 
_chem_comp.id                                    ZH3 
_chem_comp.name                                  "ZINC TRIHYDROXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H3 O3 Zn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2005-01-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        116.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZH3 
_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        1YJ6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZH3 ZN  ZN  ZN -1 0 N N N 33.073 3.922 13.052 -0.011 -0.011 0.000 ZN  ZH3 1 
ZH3 OH1 OH1 O  0  1 N N N 32.891 2.386 12.006 0.425  1.632  0.000 OH1 ZH3 2 
ZH3 OH2 OH2 O  0  1 N N N 34.615 5.041 12.710 1.193  -1.211 0.000 OH2 ZH3 3 
ZH3 OH3 OH3 O  0  1 N N N 32.812 3.691 14.881 -1.652 -0.455 0.000 OH3 ZH3 4 
ZH3 HH1 HH1 H  0  1 N N N 32.134 1.837 12.174 1.392  1.664  0.000 HH1 ZH3 5 
ZH3 HH2 HH2 H  0  1 N N N 34.708 5.823 13.242 2.045  -0.752 0.000 HH2 ZH3 6 
ZH3 HH3 HH3 H  0  1 N N N 32.905 4.473 15.413 -2.164 0.366  0.000 HH3 ZH3 7 
# 
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 
ZH3 ZN  OH1 SING N N 1 
ZH3 ZN  OH2 SING N N 2 
ZH3 ZN  OH3 SING N N 3 
ZH3 OH1 HH1 SING N N 4 
ZH3 OH2 HH2 SING N N 5 
ZH3 OH3 HH3 SING N N 6 
# 
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 
ZH3 SMILES           ACDLabs              10.04 O[Zn-](O)O                                                                           
ZH3 InChI            InChI                1.02b InChI=1/3H2O.Zn/h3*1H2;/q;;;+2/p-3/f3HO.Zn/h3*1h;/q3*-1;m/rH3O3Zn/c1-4(2)3/h1-3H/q-1 
ZH3 InChIKey         InChI                1.02b FTXMHASAYZWVCS-DEYPKKNDCF                                                            
ZH3 SMILES_CANONICAL CACTVS               3.341 O[Zn-](O)O                                                                           
ZH3 SMILES           CACTVS               3.341 O[Zn-](O)O                                                                           
ZH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Zn-](O)O                                                                           
ZH3 SMILES           "OpenEye OEToolkits" 1.5.0 O[Zn-](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 
ZH3 "SYSTEMATIC NAME" ACDLabs              10.04 trihydroxyzincate(1-) 
ZH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trihydroxyzinc        
# 
