data_HCN
# 
_chem_comp.id                                    HCN 
_chem_comp.name                                  "2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 Fe2 N2 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        377.985 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        3C8Y 
_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 
HCN FE1  FE1  FE 0 0 N N N 22.435 17.057 24.170 ? ? ? FE1  HCN 1  
HCN FE2  FE2  FE 0 0 N N N 22.707 14.934 25.557 ? ? ? FE2  HCN 2  
HCN S1   S1   S  0 1 N N N 24.368 15.832 24.209 ? ? ? S1   HCN 3  
HCN S2   S2   S  0 1 N N N 21.356 15.080 23.706 ? ? ? S2   HCN 4  
HCN O1   O1   O  0 1 N N N 23.579 13.718 22.478 ? ? ? O1   HCN 5  
HCN C10  C10  C  0 1 N N N 22.179 14.202 22.249 ? ? ? C10  HCN 6  
HCN C9   C9   C  0 1 N N N 24.582 14.790 22.696 ? ? ? C9   HCN 7  
HCN O3   O3   O  0 1 N N N 19.838 18.471 24.191 ? ? ? O3   HCN 8  
HCN N4   N4   N  0 1 N N N 24.116 19.413 25.106 ? ? ? N4   HCN 9  
HCN O5   O5   O  0 1 N N N 21.805 17.279 27.059 ? ? ? O5   HCN 10 
HCN N6   N6   N  0 1 N N N 20.292 13.828 27.081 ? ? ? N6   HCN 11 
HCN O7   O7   O  0 1 N N N 24.569 14.977 27.841 ? ? ? O7   HCN 12 
HCN C3   C3   C  0 1 N N N 20.924 17.909 24.306 ? ? ? C3   HCN 13 
HCN C4   C4   C  0 1 N N N 23.444 18.474 24.725 ? ? ? C4   HCN 14 
HCN C5   C5   C  0 1 N N N 22.215 16.801 26.045 ? ? ? C5   HCN 15 
HCN C6   C6   C  0 1 N N N 21.198 14.305 26.581 ? ? ? C6   HCN 16 
HCN C7   C7   C  0 1 N N N 23.802 14.901 26.942 ? ? ? C7   HCN 17 
HCN O2   O2   O  0 1 N N N 23.483 12.792 24.869 ? ? ? O2   HCN 18 
HCN H10  H10  H  0 1 N N N 21.564 13.323 22.006 ? ? ? H10  HCN 19 
HCN H10A H10A H  0 0 N N N 22.248 14.952 21.447 ? ? ? H10A HCN 20 
HCN H9   H9   H  0 1 N N N 25.565 14.303 22.774 ? ? ? H9   HCN 21 
HCN H9A  H9A  H  0 1 N N N 24.465 15.479 21.846 ? ? ? H9A  HCN 22 
HCN H3   H3   H  0 1 N N N 21.021 18.106 25.363 ? ? ? H3   HCN 23 
HCN H7   H7   H  0 1 N N N 23.474 13.916 27.241 ? ? ? H7   HCN 24 
HCN HO2  HO2  H  0 1 N N N 23.586 12.780 23.925 ? ? ? HO2  HCN 25 
HCN HS1  HS1  H  0 1 N N N 25.600 16.186 24.426 ? ? ? HS1  HCN 26 
HCN HS2  HS2  H  0 1 N N N 20.102 14.802 23.507 ? ? ? HS2  HCN 27 
HCN H12  H12  H  0 1 N N N 24.320 12.611 25.281 ? ? ? H12  HCN 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 
HCN FE1 S1   SING N N 1  
HCN FE1 C3   SING N N 2  
HCN FE1 C4   SING N N 3  
HCN FE1 C5   SING N N 4  
HCN FE2 C5   SING N N 5  
HCN FE2 C6   SING N N 6  
HCN FE2 C7   SING N N 7  
HCN S1  FE2  SING N N 8  
HCN S1  HS1  SING N N 9  
HCN S2  FE1  SING N N 10 
HCN S2  FE2  SING N N 11 
HCN S2  HS2  SING N N 12 
HCN O1  C9   SING N N 13 
HCN C10 S2   SING N N 14 
HCN C10 O1   SING N N 15 
HCN C10 H10  SING N N 16 
HCN C10 H10A SING N N 17 
HCN C9  S1   SING N N 18 
HCN C9  H9   SING N N 19 
HCN C9  H9A  SING N N 20 
HCN O3  C3   DOUB N N 21 
HCN C3  H3   SING N N 22 
HCN C4  N4   TRIP N N 23 
HCN C5  O5   DOUB N N 24 
HCN C6  N6   TRIP N N 25 
HCN C7  O7   DOUB N N 26 
HCN C7  H7   SING N N 27 
HCN O2  FE2  SING N N 28 
HCN O2  HO2  SING N N 29 
HCN O2  H12  SING N N 30 
# 
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 
HCN InChI            InChI                1.02b InChI=1/C2H6OS2.2CN.2CHO.CO.2Fe.H2O/c4-1-3-2-5;5*1-2;;;/h4-5H,1-2H2;;;2*1H;;;;1H2/rC7H10Fe2N2O5S2/c10-1-8(2-12)7(14)9(15,3-11,4-13)17(8)5-16-6-18(8)9/h2,4,17-18H,5-6,15H2 
HCN InChIKey         InChI                1.02b GIQCNDUJZDHMQH-SNRBTEFVAU                                                                                                                                                  
HCN SMILES_CANONICAL CACTVS               3.341 O|[Fe]12(C=O)(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O                                                                                                                         
HCN SMILES           CACTVS               3.341 O|[Fe]12(C=O)(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O                                                                                                                         
HCN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1OC[S@H]2[Fe]3([S@@H]1[Fe]2(C3=O)(C=O)(C#N)[OH2])(C=O)C#N                                                                                                                 
HCN SMILES           "OpenEye OEToolkits" 1.5.0 C1OCS2[Fe]3(S1[Fe]2(C3=O)(C=O)(C#N)[OH2])(C=O)C#N                                                                                                                          
# 
