data_ICS
# 
_chem_comp.id                                    ICS 
_chem_comp.name                                  "iron-sulfur-molybdenum cluster with interstitial carbon" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C Fe7 Mo S9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-18 
_chem_comp.pdbx_modified_date                    2011-12-02 
_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                        787.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICS 
_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        3U7Q 
_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 
ICS FE1 FE1 FE 0 0 N N N 35.753 7.581 -12.182 35.753 7.581 -12.182 FE1 ICS 1  
ICS MO1 MO1 MO 0 0 N N N 38.496 5.661 -6.039  38.496 5.661 -6.039  MO1 ICS 2  
ICS FE2 FE2 FE 0 0 N N N 37.274 5.788 -10.921 37.274 5.788 -10.921 FE2 ICS 3  
ICS FE3 FE3 FE 0 0 N N N 35.212 6.916 -9.661  35.212 6.916 -9.661  FE3 ICS 4  
ICS FE4 FE4 FE 0 0 N N N 37.369 8.343 -10.209 37.369 8.343 -10.209 FE4 ICS 5  
ICS FE5 FE5 FE 0 0 N N N 38.418 7.624 -7.927  38.418 7.624 -7.927  FE5 ICS 6  
ICS FE6 FE6 FE 0 0 N N N 38.247 5.097 -8.634  38.247 5.097 -8.634  FE6 ICS 7  
ICS FE7 FE7 FE 0 0 N N N 36.259 6.217 -7.399  36.259 6.217 -7.399  FE7 ICS 8  
ICS CX  CX  C  0 1 N N N 37.113 6.680 -9.123  37.113 6.680 -9.123  CX  ICS 9  
ICS S1A S1A S  0 1 N N N 38.056 7.476 -12.210 38.056 7.476 -12.210 S1A ICS 10 
ICS S1B S1B S  0 1 N N N 40.057 6.076 -7.757  40.057 6.076 -7.757  S1B ICS 11 
ICS S2A S2A S  0 1 N N N 35.107 5.531 -11.453 35.107 5.531 -11.453 S2A ICS 12 
ICS S2B S2B S  0 1 N N N 38.464 3.989 -10.496 38.464 3.989 -10.496 S2B ICS 13 
ICS S3A S3A S  0 1 N N N 38.808 9.571 -9.009  38.808 9.571 -9.009  S3A ICS 14 
ICS S3B S3B S  0 1 N N N 37.015 4.121 -7.066  37.015 4.121 -7.066  S3B ICS 15 
ICS S4A S4A S  0 1 N N N 35.200 9.011 -10.483 35.200 9.011 -10.483 S4A ICS 16 
ICS S4B S4B S  0 1 N N N 37.233 7.647 -6.007  37.233 7.647 -6.007  S4B ICS 17 
ICS S5A S5A S  0 1 N N N 34.095 6.479 -7.782  34.095 6.479 -7.782  S5A ICS 18 
# 
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 
ICS FE1 S1A SING N N 1  
ICS FE1 S2A SING N N 2  
ICS FE1 S4A SING N N 3  
ICS FE2 CX  SING N N 4  
ICS FE2 S1A SING N N 5  
ICS FE2 S2A SING N N 6  
ICS FE2 S2B SING N N 7  
ICS FE3 CX  SING N N 8  
ICS FE3 S2A SING N N 9  
ICS FE3 S4A SING N N 10 
ICS FE3 S5A SING N N 11 
ICS FE4 CX  SING N N 12 
ICS FE4 S1A SING N N 13 
ICS FE4 S3A SING N N 14 
ICS FE4 S4A SING N N 15 
ICS FE5 CX  SING N N 16 
ICS FE5 S1B SING N N 17 
ICS FE5 S3A SING N N 18 
ICS FE5 S4B SING N N 19 
ICS FE6 CX  SING N N 20 
ICS FE6 S1B SING N N 21 
ICS FE6 S2B SING N N 22 
ICS FE6 S3B SING N N 23 
ICS FE7 CX  SING N N 24 
ICS FE7 S3B SING N N 25 
ICS FE7 S4B SING N N 26 
ICS FE7 S5A SING N N 27 
ICS MO1 S1B SING N N 28 
ICS MO1 S3B SING N N 29 
ICS MO1 S4B 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 
ICS InChI            InChI                1.03  InChI=1S/C.7Fe.Mo.9S                                                                                
ICS InChIKey         InChI                1.03  DDQFAOMIVKLFON-UHFFFAOYSA-N                                                                         
ICS SMILES_CANONICAL CACTVS               3.370 "S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13" 
ICS SMILES           CACTVS               3.370 "S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13" 
ICS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12"                
ICS SMILES           "OpenEye OEToolkits" 1.7.2 "C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ICS "Create component" 2011-10-18 RCSB 
# 
