data_CNB
# 
_chem_comp.id                                    CNB 
_chem_comp.name                                  "OXO-IRON CLUSTER 1" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe3 H8 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-16 
_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                        351.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNB 
_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        ? 
_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 
CNB FE1 FE1 FE 0 0 N N N 12.892 51.048 -14.846 1.694  0.285  0.290  FE1 CNB 1  
CNB FE2 FE2 FE 0 0 N N N 10.236 51.715 -13.180 -0.517 0.075  -1.549 FE2 CNB 2  
CNB FE3 FE3 FE 0 0 N N N 12.937 53.377 -12.495 -1.001 0.070  1.294  FE3 CNB 3  
CNB O3A O3A O  0 1 N N N 12.091 55.028 -11.850 -0.996 -1.524 0.481  O3A CNB 4  
CNB O3B O3B O  0 1 N N N 14.738 54.263 -12.643 -0.571 -0.724 2.839  O3B CNB 5  
CNB O3U O3U O  0 1 N N N 13.362 52.981 -10.652 -2.505 0.691  2.041  O3U CNB 6  
CNB O23 O23 O  0 1 N N N 11.065 53.078 -12.201 -1.456 0.844  -0.245 O23 CNB 7  
CNB O13 O13 O  0 1 N N N 12.643 52.802 -14.285 0.497  1.029  1.380  O13 CNB 8  
CNB O12 O12 O  0 1 N N N 11.144 51.237 -14.958 0.925  1.034  -1.132 O12 CNB 9  
CNB O1A O1A O  0 1 N N N 14.118 51.446 -16.365 2.590  -0.334 1.710  O1A CNB 10 
CNB O1B O1B O  0 1 N N N 12.534 49.289 -15.690 2.800  -0.615 -0.792 O1B CNB 11 
CNB O2A O2A O  0 1 N N N 8.578  52.588 -13.604 -1.950 -0.901 -1.993 O2A CNB 12 
CNB O2B O2B O  0 1 N N N 9.406  50.978 -11.568 -0.509 0.794  -3.189 O2B CNB 13 
CNB O2U O2U O  0 1 N N N 9.755  50.056 -14.095 0.398  -1.428 -1.226 O2U CNB 14 
CNB H3A H3A H  0 1 N N N 11.240 54.609 -11.780 -0.759 -2.179 1.152  H3A CNB 15 
CNB H3B H3B H  0 1 N N N 15.147 53.464 -12.955 0.274  -1.171 2.698  H3B CNB 16 
CNB H3U H3U H  0 1 N N N 13.771 52.182 -10.964 -2.507 0.387  2.959  H3U CNB 17 
CNB H1A H1A H  0 1 N N N 14.245 50.549 -16.651 2.726  0.415  2.305  H1A CNB 18 
CNB H1B H1B H  0 1 N N N 12.661 48.392 -15.976 3.697  -0.462 -0.464 H1B CNB 19 
CNB H2A H2A H  0 1 N N N 8.157  51.896 -14.100 -1.689 -1.456 -2.742 H2A CNB 20 
CNB H2B H2B H  0 1 N N N 8.985  50.286 -12.064 0.034  0.218  -3.744 H2B CNB 21 
CNB H2U H2U H  0 1 N N N 9.334  49.364 -14.591 0.813  -1.686 -2.061 H2U CNB 22 
# 
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 
CNB FE1 O13 SING N N 1  
CNB FE1 O12 SING N N 2  
CNB FE1 O1A SING N N 3  
CNB FE1 O1B SING N N 4  
CNB FE2 O23 SING N N 5  
CNB FE2 O12 SING N N 6  
CNB FE2 O2A SING N N 7  
CNB FE2 O2B SING N N 8  
CNB FE2 O2U SING N N 9  
CNB FE3 O3A SING N N 10 
CNB FE3 O3B SING N N 11 
CNB FE3 O3U SING N N 12 
CNB FE3 O23 SING N N 13 
CNB FE3 O13 SING N N 14 
CNB O3A H3A SING N N 15 
CNB O3B H3B SING N N 16 
CNB O3U H3U SING N N 17 
CNB O1A H1A SING N N 18 
CNB O1B H1B SING N N 19 
CNB O2A H2A SING N N 20 
CNB O2B H2B SING N N 21 
CNB O2U H2U SING N N 22 
# 
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 
CNB InChI            InChI                1.02b InChI=1/3Fe.8H2O.3O/h;;;8*1H2;;;/q+2;2*+3;;;;;;;;;;;/p-8/f3Fe.8HO.3O/h;;;8*1h;;;/q3m;8*-1;;;/rFe3H8O11/c4-1(5)12-2(6,7,8)14-3(9,10,11)13-1/h4-11H 
CNB InChIKey         InChI                1.02b HGBUJFYYDTXMPV-VWOWTKRWCV                                                                                                                         
CNB SMILES_CANONICAL CACTVS               3.341 O[Fe@@]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1                                                                                                         
CNB SMILES           CACTVS               3.341 O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1                                                                                                           
CNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O                                                                                                           
CNB SMILES           "OpenEye OEToolkits" 1.5.0 O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           CNB 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        2,2,2,4,4,4,6,6-octahydroxy-1,3,5-trioxa-2$l^{5},4$l^{5},6$l^{4}-triferracyclohexane 
# 
