data_402
#

_chem_comp.id                                   402
_chem_comp.name                                 "dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 Fe2 N3 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2014-12-22
_chem_comp.pdbx_modified_date                   2015-11-06
_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                       354.953
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    402
_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       4XDC
_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
402  FE1  FE1  FE  0  0  N  N  N  -28.460  6.292  40.872  ?  ?  ?  FE1  402   1  
402  FE2  FE2  FE  0  0  N  N  N  -29.313  4.318  42.233  ?  ?  ?  FE2  402   2  
402  S1   S1   S   0  1  N  N  N  -27.332  4.316  41.101  ?  ?  ?  S1   402   3  
402  S2   S2   S   0  1  N  N  N  -30.249  4.960  40.197  ?  ?  ?  S2   402   4  
402  O3   O1   O   1  1  N  N  N  -30.213  8.664  40.754  ?  ?  ?  O3   402   5  
402  N4   N1   N   0  1  N  N  N  -26.107  7.613  42.237  ?  ?  ?  N4   402   6  
402  O5   O2   O   0  1  N  N  N  -29.347  6.619  43.692  ?  ?  ?  O5   402   7  
402  N6   N2   N   0  1  N  N  N  -32.141  4.347  43.299  ?  ?  ?  N6   402   8  
402  O7   O3   O   1  1  N  N  N  -28.005  3.392  44.686  ?  ?  ?  O7   402   9  
402  C3   C1   C   0  1  N  N  N  -29.427  7.770  40.913  ?  ?  ?  C3   402  10  
402  C4   C2   C   0  1  N  N  N  -27.070  7.078  41.745  ?  ?  ?  C4   402  11  
402  C5   C3   C   0  1  N  N  N  -29.043  6.175  42.614  ?  ?  ?  C5   402  12  
402  C6   C4   C   0  1  N  N  N  -31.042  4.285  42.969  ?  ?  ?  C6   402  13  
402  C7   C5   C   0  1  N  N  N  -28.578  3.732  43.737  ?  ?  ?  C7   402  14  
402  C2   C6   C   0  1  N  N  N  -29.712  3.793  38.793  ?  ?  ?  C2   402  15  
402  N1   N3   N   0  1  N  N  N  -28.768  2.781  39.300  ?  ?  ?  N1   402  16  
402  C1   C7   C   0  1  N  N  N  -27.404  3.264  39.541  ?  ?  ?  C1   402  17  
402  H7   H7   H   0  1  N  N  N  -30.599  3.288  38.382  ?  ?  ?  H7   402  18  
402  H8   H8   H   0  1  N  N  N  -29.224  4.380  38.001  ?  ?  ?  H8   402  19  
402  H9   H9   H   0  1  N  N  N  -29.128  2.427  40.163  ?  ?  ?  H9   402  20  
402  H11  H11  H   0  1  N  N  N  -27.079  3.870  38.682  ?  ?  ?  H11  402  21  
402  H12  H12  H   0  1  N  N  N  -26.731  2.401  39.657  ?  ?  ?  H12  402  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
402  FE1  S1   SING  N  N   1  
402  FE1  S2   SING  N  N   2  
402  FE1  C3   SING  N  N   3  
402  FE1  C4   SING  N  N   4  
402  FE1  C5   SING  N  N   5  
402  FE2  S1   SING  N  N   6  
402  FE2  S2   SING  N  N   7  
402  FE2  C5   SING  N  N   8  
402  FE2  C6   SING  N  N   9  
402  FE2  C7   SING  N  N  10  
402  S1   C1   SING  N  N  11  
402  S2   C2   SING  N  N  12  
402  O3   C3   TRIP  N  N  13  
402  N4   C4   TRIP  N  N  14  
402  O5   C5   DOUB  N  N  15  
402  N6   C6   TRIP  N  N  16  
402  O7   C7   TRIP  N  N  17  
402  C2   N1   SING  N  N  18  
402  N1   C1   SING  N  N  19  
402  C2   H7   SING  N  N  20  
402  C2   H8   SING  N  N  21  
402  N1   H9   SING  N  N  22  
402  C1   H11  SING  N  N  23  
402  C1   H12  SING  N  N  24  
#   #
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
402  SMILES            ACDLabs               12.01  "O=C2[Fe]1(C#N)(C#[O+])S3CNCS1[Fe]23(C#[O+])C#N"  
402  InChI             InChI                 1.03   "InChI=1S/C2H5NS2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h3H,1-2H2;;;;;;;/q;;;;2*+1;;"  
402  InChIKey          InChI                 1.03   LJPDYWPSPOWMIB-UHFFFAOYSA-N  
402  SMILES_CANONICAL  CACTVS                3.385  "O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]"  
402  SMILES            CACTVS                3.385  "O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]"  
402  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]"  
402  SMILES            "OpenEye OEToolkits"  1.9.2  "C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]"  
#
_pdbx_chem_comp_identifier.comp_id          402
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
402  "Create component"  2014-12-22  EBI   
402  "Initial release"   2015-11-11  RCSB  
##
