data_543
# 
_chem_comp.id                                    543 
_chem_comp.name                                  "CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETIC 
_chem_comp.formula                               "C2 H18 Ca O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2000-04-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        194.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     543 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
543 CA   CA   CA 2 0 N N N 2.457 18.492 30.663 ? ? ? CA   543 1  
543 O1   O1   O  0 1 N N N 4.246 18.996 29.058 ? ? ? O1   543 2  
543 O2   O2   O  0 1 N N N 3.707 20.325 31.806 ? ? ? O2   543 3  
543 O3   O3   O  0 1 N N N 1.499 16.577 31.795 ? ? ? O3   543 4  
543 O4   O4   O  0 1 N N N 0.888 19.423 32.169 ? ? ? O4   543 5  
543 O5   O5   O  0 1 N N N 2.407 16.772 29.001 ? ? ? O5   543 6  
543 O6   O6   O  0 1 N N N 1.665 20.329 29.306 ? ? ? O6   543 7  
543 C1   C1   C  0 1 N N N 4.532 16.271 30.867 ? ? ? C1   543 8  
543 C2   C2   C  0 1 N N N 5.751 16.056 30.108 ? ? ? C2   543 9  
543 O    O    O  0 1 N N R 4.295 17.367 31.817 ? ? ? O    543 10 
543 HO11 1HO1 H  0 0 N N N 3.770 18.298 28.623 ? ? ? HO11 543 11 
543 HO12 2HO1 H  0 0 N N N 4.343 19.857 28.668 ? ? ? HO12 543 12 
543 HO21 1HO2 H  0 0 N N N 3.015 20.130 32.427 ? ? ? HO21 543 13 
543 HO22 2HO2 H  0 0 N N N 4.625 20.240 32.034 ? ? ? HO22 543 14 
543 HO31 1HO3 H  0 0 N N N 0.807 16.382 32.416 ? ? ? HO31 543 15 
543 HO32 2HO3 H  0 0 N N N 1.216 16.058 31.051 ? ? ? HO32 543 16 
543 HO41 1HO4 H  0 0 N N N 0.196 19.228 32.790 ? ? ? HO41 543 17 
543 HO42 2HO4 H  0 0 N N N 1.490 19.869 32.753 ? ? ? HO42 543 18 
543 HO51 1HO5 H  0 0 N N N 1.715 16.577 29.622 ? ? ? HO51 543 19 
543 HO52 2HO5 H  0 0 N N N 2.262 16.931 28.076 ? ? ? HO52 543 20 
543 HO61 1HO6 H  0 0 N N N 0.973 20.134 29.927 ? ? ? HO61 543 21 
543 HO62 2HO6 H  0 0 N N N 2.102 21.171 29.248 ? ? ? HO62 543 22 
543 H11  1H1  H  0 1 N N N 3.700 16.309 30.125 ? ? ? H11  543 23 
543 H12  2H1  H  0 1 N N N 4.332 15.323 31.420 ? ? ? H12  543 24 
543 H21  1H2  H  0 1 N N N 5.930 15.224 29.387 ? ? ? H21  543 25 
543 H22  2H2  H  0 1 N N N 5.950 17.003 29.554 ? ? ? H22  543 26 
543 H23  3H2  H  0 1 N N N 6.582 16.017 30.849 ? ? ? H23  543 27 
543 HO   HO   H  0 1 N N N 5.055 17.924 31.939 ? ? ? HO   543 28 
# 
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 
543 CA O1   SING N N 1  
543 CA O2   SING N N 2  
543 CA O3   SING N N 3  
543 CA O4   SING N N 4  
543 CA O5   SING N N 5  
543 CA O6   SING N N 6  
543 CA O    SING N N 7  
543 O1 HO11 SING N N 8  
543 O1 HO12 SING N N 9  
543 O2 HO21 SING N N 10 
543 O2 HO22 SING N N 11 
543 O3 HO31 SING N N 12 
543 O3 HO32 SING N N 13 
543 O4 HO41 SING N N 14 
543 O4 HO42 SING N N 15 
543 O5 HO51 SING N N 16 
543 O5 HO52 SING N N 17 
543 O6 HO61 SING N N 18 
543 O6 HO62 SING N N 19 
543 C1 C2   SING N N 20 
543 C1 O    SING N N 21 
543 C1 H11  SING N N 22 
543 C1 H12  SING N N 23 
543 C2 H21  SING N N 24 
543 C2 H22  SING N N 25 
543 C2 H23  SING N N 26 
543 O  HO   SING N N 27 
# 
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 
543 InChI            InChI                1.02b InChI=1/C2H6O.Ca.6H2O/c1-2-3;;;;;;;/h3H,2H2,1H3;;6*1H2/q;+2;;;;;;/rC2H18CaO7/c1-2-10-3(4,5,6,7,8)9/h10H,2,4-9H2,1H3/q+2 
543 InChIKey         InChI                1.02b GZQZFTHFKJTPMQ-AAKHSWEKAV                                                                                               
543 SMILES_CANONICAL CACTVS               3.341 O|[Ca++](|O)(|O)(|O)(|O)(|O)|OCC                                                                                        
543 SMILES           CACTVS               3.341 O|[Ca++](|O)(|O)(|O)(|O)(|O)|OCC                                                                                        
543 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[O@@H][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]                                                                  
543 SMILES           "OpenEye OEToolkits" 1.5.0 CC[OH][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]                                                                    
# 
