data_Q46
# 
_chem_comp.id                                    Q46 
_chem_comp.name                                  "Fe4 H S5" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe4 H S5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     2016-12-06 
_chem_comp.pdbx_modified_date                    2017-06-09 
_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                        384.713 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q46 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        5MKP 
_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 
Q46 S4  S1  S  1 1 N N N -25.794 5.229  15.152 -25.794 5.229  15.152 S4  Q46 1  
Q46 FE1 FE1 FE 0 0 N N N -27.699 5.947  16.249 -27.699 5.947  16.249 FE1 Q46 2  
Q46 FE3 FE2 FE 0 0 N N N -26.128 7.409  14.516 -26.128 7.409  14.516 FE3 Q46 3  
Q46 FE2 FE3 FE 0 0 N N N -27.497 5.213  13.591 -27.497 5.213  13.591 FE2 Q46 4  
Q46 S3  S2  S  1 1 N N N -29.424 5.325  14.849 -29.424 5.325  14.849 S3  Q46 5  
Q46 FE4 FE4 FE 0 0 N N N -28.871 7.478  14.303 -28.871 7.478  14.303 FE4 Q46 6  
Q46 S2  S3  S  1 1 N N N -27.608 8.231  16.072 -27.608 8.231  16.072 S2  Q46 7  
Q46 S1  S4  S  1 1 N N N -27.361 7.264  12.577 -27.361 7.264  12.577 S1  Q46 8  
Q46 S5  S5  S  0 1 N N N -24.515 8.955  13.739 -24.515 8.955  13.739 S5  Q46 9  
Q46 H1  H1  H  0 1 N N N -25.237 10.016 13.528 -25.237 10.016 13.528 H1  Q46 10 
# 
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 
Q46 S4  FE1 SING N N 1  
Q46 S4  FE3 SING N N 2  
Q46 S4  FE2 SING N N 3  
Q46 FE1 S3  SING N N 4  
Q46 FE1 S2  SING N N 5  
Q46 FE3 S2  SING N N 6  
Q46 FE3 S1  SING N N 7  
Q46 FE3 S5  SING N N 8  
Q46 FE2 S3  SING N N 9  
Q46 FE2 S1  SING N N 10 
Q46 S3  FE4 SING N N 11 
Q46 FE4 S2  SING N N 12 
Q46 FE4 S1  SING N N 13 
Q46 S5  H1  SING N N 14 
# 
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 
Q46 InChI            InChI                1.03  InChI=1S/4Fe.H2S.4S/h;;;;1H2;;;;/q;;;+1;;4*+1/p-1 
Q46 InChIKey         InChI                1.03  IBBAXWHZAAYJDG-UHFFFAOYSA-M                       
Q46 SMILES_CANONICAL CACTVS               3.385 "S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe]5[S+]24"     
Q46 SMILES           CACTVS               3.385 "S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe]5[S+]24"     
Q46 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "S[Fe]12[S+]3[Fe]4[S+]1[Fe]5[S+]4[Fe]3[S+]25"     
Q46 SMILES           "OpenEye OEToolkits" 2.0.6 "S[Fe]12[S+]3[Fe]4[S+]1[Fe]5[S+]4[Fe]3[S+]25"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q46 "Create component" 2016-12-06 RCSB 
Q46 "Initial release"  2017-06-14 RCSB 
#