data_A1CBX
# 
_chem_comp.id                                    A1CBX 
_chem_comp.name                                  "1,3,5,7-tetrathia-2$l^{2},4$l^{4},6$l^{2}-triferraspiro[3.3]heptane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Fe3 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        295.795 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBX 
_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        9OJN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1CBX S1  S1  S  0 1 N N N N N N 171.348 159.814 200.952 1.325  -0.806 -1.373 S1  A1CBX 1 
A1CBX S2  S2  S  0 1 N N N N N N 168.493 158.403 202.405 1.764  1.336  0.729  S2  A1CBX 2 
A1CBX S3  S3  S  0 1 N N N N N N 168.145 160.106 199.109 -1.325 -0.810 1.372  S3  A1CBX 3 
A1CBX S4  S4  S  0 1 N N N N N N 168.630 162.126 201.891 -1.764 1.338  -0.725 S4  A1CBX 4 
A1CBX FE1 FE1 FE 0 0 N N N N N N 169.149 160.106 201.111 0.000  0.264  0.000  FE1 A1CBX 5 
A1CBX FE2 FE2 FE 0 0 N N N N N N 170.687 158.327 202.406 2.920  -0.436 0.105  FE2 A1CBX 6 
A1CBX FE3 FE3 FE 0 0 N N N N N N 167.258 161.771 200.227 -2.920 -0.436 -0.106 FE3 A1CBX 7 
# 
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 
A1CBX S1 FE1 SING N N 1 
A1CBX S1 FE2 SING N N 2 
A1CBX S2 FE1 SING N N 3 
A1CBX S2 FE2 SING N N 4 
A1CBX S3 FE1 SING N N 5 
A1CBX S3 FE3 SING N N 6 
A1CBX S4 FE1 SING N N 7 
A1CBX S4 FE3 SING N N 8 
# 
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 
A1CBX InChI            InChI                1.06    InChI=1S/3Fe.4S             
A1CBX InChIKey         InChI                1.06    FCXHZBQOKRZXKS-UHFFFAOYSA-N 
A1CBX SMILES_CANONICAL CACTVS               3.385   "S1[Fe]S[Fe]12S[Fe]S2"      
A1CBX SMILES           CACTVS               3.385   "S1[Fe]S[Fe]12S[Fe]S2"      
A1CBX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "S1[Fe]S[Fe]12S[Fe]S2"      
A1CBX SMILES           "OpenEye OEToolkits" 3.1.0.0 "S1[Fe]S[Fe]12S[Fe]S2"      
# 
_pdbx_chem_comp_identifier.comp_id           A1CBX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "1,3,5,7-tetrathia-2$l^{2},4$l^{4},6$l^{2}-triferraspiro[3.3]heptane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBX "Create component" 2025-05-09 RCSB 
A1CBX "Initial release"  2025-05-21 RCSB 
# 
