data_ZRC
# 
_chem_comp.id                                    ZRC 
_chem_comp.name                                  "OXO ZIRCONIUM(IV) CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O17 P Zr3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -8 
_chem_comp.pdbx_initial_date                     2004-09-08 
_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                        576.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZRC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XC1 
_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 
ZRC ZR1 ZR1 ZR 0  0 N N N 13.937 50.981 -14.052 13.937 50.981 -14.052 ZR1 ZRC 1  
ZRC OP1 OP1 O  0  1 N N N 13.104 52.745 -15.093 13.104 52.745 -15.093 OP1 ZRC 2  
ZRC O1A O1A O  -1 1 N N N 15.930 51.266 -14.859 15.930 51.266 -14.859 O1A ZRC 3  
ZRC O1B O1B O  -1 1 N N N 14.775 52.553 -12.900 14.775 52.553 -12.900 O1B ZRC 4  
ZRC ZR2 ZR2 ZR 0  0 N N N 11.869 49.473 -16.501 11.869 49.473 -16.501 ZR2 ZRC 5  
ZRC OP2 OP2 O  0  1 N N N 11.763 51.718 -16.845 11.763 51.718 -16.845 OP2 ZRC 6  
ZRC O2A O2A O  -1 1 N N N 9.957  49.610 -17.682 9.957  49.610 -17.682 O2A ZRC 7  
ZRC O2B O2B O  -1 1 N N N 13.446 49.530 -18.139 13.446 49.530 -18.139 O2B ZRC 8  
ZRC OB2 OB2 O  -1 1 N N N 12.080 47.377 -16.455 12.080 47.377 -16.455 OB2 ZRC 9  
ZRC ZR3 ZR3 ZR 0  0 N N N 10.528 50.772 -13.558 10.528 50.772 -13.558 ZR3 ZRC 10 
ZRC OP3 OP3 O  0  1 N N N 10.676 52.565 -14.838 10.676 52.565 -14.838 OP3 ZRC 11 
ZRC O3A O3A O  -1 1 N N N 10.254 52.328 -11.869 10.254 52.328 -11.869 O3A ZRC 12 
ZRC O3B O3B O  -1 1 N N N 8.403  50.337 -13.570 8.403  50.337 -13.570 O3B ZRC 13 
ZRC O12 O12 O  0  1 N N N 14.116 49.710 -16.073 14.116 49.710 -16.073 O12 ZRC 14 
ZRC O23 O23 O  0  1 N N N 9.897  49.357 -15.358 9.897  49.357 -15.358 O23 ZRC 15 
ZRC O31 O31 O  0  1 N N N 12.408 51.542 -12.396 12.408 51.542 -12.396 O31 ZRC 16 
ZRC O00 O00 O  1  1 N N N 12.261 49.790 -14.389 12.261 49.790 -14.389 O00 ZRC 17 
ZRC P   P   P  0  1 N N N 11.792 52.788 -15.807 11.792 52.788 -15.807 P   ZRC 18 
ZRC OP4 OP4 O  0  1 N N N 11.620 54.111 -16.445 11.620 54.111 -16.445 OP4 ZRC 19 
ZRC OB1 OB1 O  -1 1 N N N ?      ?      ?       0.000  0.000  0.000   OB1 ZRC 20 
ZRC OB3 OB3 O  -1 1 N N N ?      ?      ?       0.000  0.000  0.000   OB3 ZRC 21 
# 
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 
ZRC ZR1 OP1 SING N N 1  
ZRC ZR1 O1A SING N N 2  
ZRC ZR1 O1B SING N N 3  
ZRC ZR1 O12 SING N N 4  
ZRC ZR1 O31 SING N N 5  
ZRC ZR1 O00 SING N N 6  
ZRC ZR1 OB1 SING N N 7  
ZRC OP1 P   SING N N 8  
ZRC ZR2 OP2 SING N N 9  
ZRC ZR2 O2A SING N N 10 
ZRC ZR2 O2B SING N N 11 
ZRC ZR2 OB2 SING N N 12 
ZRC ZR2 O12 SING N N 13 
ZRC ZR2 O23 SING N N 14 
ZRC ZR2 O00 SING N N 15 
ZRC OP2 P   SING N N 16 
ZRC ZR3 OP3 SING N N 17 
ZRC ZR3 O3A SING N N 18 
ZRC ZR3 O3B SING N N 19 
ZRC ZR3 O23 SING N N 20 
ZRC ZR3 O31 SING N N 21 
ZRC ZR3 O00 SING N N 22 
ZRC ZR3 OB3 SING N N 23 
ZRC OP3 P   SING N N 24 
ZRC P   OP4 DOUB N N 25 
# 
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 
ZRC InChI            InChI                1.02b InChI=1/H3O4P.13O.3Zr/c1-5(2,3)4;;;;;;;;;;;;;;;;/h(H3,1,2,3,4);;;;;;;;;;;;;;;;/q;;;;9*-1;4*+1/p-3/fO4P.13O.3Zr/q-3;;;;13m/rO17PZr3/c1-18-11-19(2,3,4)14-20(5,6,7,12-18)16-21(8,9,10,13-18,15-19)17(19)20/q-8 
ZRC InChIKey         InChI                1.02b WBTZCCQRTTWINH-NNBDXPJPCP                                                                                                                                                                                    
ZRC SMILES_CANONICAL CACTVS               3.341 [O-][Zr]123([O-])([O-])O[P]4(=O)O[Zr]5([O-])([O-])([O-])(O1)O[Zr]([O-])([O-])([O-])(O4)(O2)[O+]35                                                                                                            
ZRC SMILES           CACTVS               3.341 [O-][Zr]123([O-])([O-])O[P]4(=O)O[Zr]5([O-])([O-])([O-])(O1)O[Zr]([O-])([O-])([O-])(O4)(O2)[O+]35                                                                                                            
ZRC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [O-][Zr]123(OP4(=O)O[Zr]5(O1)([O+]2[Zr](O4)(O3)(O5)([O-])([O-])[O-])([O-])([O-])[O-])([O-])[O-]                                                                                                              
ZRC SMILES           "OpenEye OEToolkits" 1.5.0 [O-][Zr]123(OP4(=O)O[Zr]5(O1)([O+]2[Zr](O4)(O3)(O5)([O-])([O-])[O-])([O-])([O-])[O-])([O-])[O-]                                                                                                              
# 
