data_ICH
# 
_chem_comp.id                                    ICH 
_chem_comp.name                                  "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C Fe7 Mo S6 Se3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-07 
_chem_comp.pdbx_modified_date                    2015-12-24 
_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                        928.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICH 
_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        5BVH 
_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 
ICH S1A  S1  S  0 1 N N N -28.800 -7.445 57.711 -28.800 -7.445 57.711 S1A  ICH 1  
ICH FE1  FE1 FE 0 0 N N N -30.524 -7.540 56.211 -30.524 -7.540 56.211 FE1  ICH 2  
ICH FE3  FE2 FE 0 0 N N N -29.302 -6.956 53.909 -29.302 -6.956 53.909 FE3  ICH 3  
ICH S4A  S2  S  0 1 N N N -29.936 -8.997 54.549 -29.936 -8.997 54.549 S4A  ICH 4  
ICH S2A  S3  S  0 1 N N N -30.463 -5.546 55.226 -30.463 -5.546 55.226 S2A  ICH 5  
ICH FE2  FE3 FE 0 0 N N N -28.515 -5.841 56.168 -28.515 -5.841 56.168 FE2  ICH 6  
ICH CX   C1  C  0 1 N N N -27.536 -6.788 54.711 -27.536 -6.788 54.711 CX   ICH 7  
ICH FE6  FE4 FE 0 0 N N N -26.341 -5.180 55.137 -26.341 -5.180 55.137 FE6  ICH 8  
ICH FE4  FE5 FE 0 0 N N S -28.066 -8.400 55.741 -28.066 -8.400 55.741 FE4  ICH 9  
ICH FE5  FE6 FE 0 0 N N N -25.749 -7.684 54.691 -25.749 -7.684 54.691 FE5  ICH 10 
ICH SE3A SE1 SE 0 0 N N N -26.133 -9.707 55.756 -26.133 -9.707 55.756 SE3A ICH 11 
ICH S1B  S4  S  0 1 N N N -24.446 -6.109 55.680 -24.446 -6.109 55.680 S1B  ICH 12 
ICH MO1  MO1 MO 0 0 N N N -24.446 -5.703 53.370 -24.446 -5.703 53.370 MO1  ICH 13 
ICH S4B  S5  S  0 1 N N N -25.317 -7.689 52.500 -25.317 -7.689 52.500 S4B  ICH 14 
ICH FE7  FE7 FE 0 0 N N R -27.021 -6.267 52.885 -27.021 -6.267 52.885 FE7  ICH 15 
ICH SE5A SE2 SE 0 0 N N N -28.914 -6.536 51.653 -28.914 -6.536 51.653 SE5A ICH 16 
ICH S3B  S6  S  0 1 N N N -26.263 -4.170 53.160 -26.263 -4.170 53.160 S3B  ICH 17 
ICH SE2B SE3 SE 0 0 N N N -27.338 -3.961 56.807 -27.338 -3.961 56.807 SE2B ICH 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 
ICH S1A FE1  SING N N 1  
ICH S1A FE2  SING N N 2  
ICH S1A FE4  SING N N 3  
ICH FE1 S4A  SING N N 4  
ICH FE1 S2A  SING N N 5  
ICH FE3 S4A  SING N N 6  
ICH FE3 S2A  SING N N 7  
ICH FE3 CX   SING N N 8  
ICH FE3 SE5A SING N N 9  
ICH S4A FE4  SING N N 10 
ICH S2A FE2  SING N N 11 
ICH FE2 CX   SING N N 12 
ICH FE2 SE2B SING N N 13 
ICH CX  FE6  SING N N 14 
ICH CX  FE4  SING N N 15 
ICH CX  FE5  SING N N 16 
ICH CX  FE7  SING N N 17 
ICH FE6 S1B  SING N N 18 
ICH FE6 S3B  SING N N 19 
ICH FE6 SE2B SING N N 20 
ICH FE4 SE3A SING N N 21 
ICH FE5 SE3A SING N N 22 
ICH FE5 S1B  SING N N 23 
ICH FE5 S4B  SING N N 24 
ICH S1B MO1  SING N N 25 
ICH MO1 S4B  SING N N 26 
ICH MO1 S3B  SING N N 27 
ICH S4B FE7  SING N N 28 
ICH FE7 SE5A SING N N 29 
ICH FE7 S3B  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 
ICH InChI            InChI                1.03  InChI=1S/C.7Fe.Mo.6S.3Se                                                                        
ICH InChIKey         InChI                1.03  WTYUMBSEMHMDAI-UHFFFAOYSA-N                                                                     
ICH SMILES_CANONICAL CACTVS               3.385 "S1[Fe]S[Fe@@]23S[Fe]4[Se][Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7"                     
ICH SMILES           CACTVS               3.385 "S1[Fe]S[Fe]23S[Fe]4[Se][Fe]5S[Fe]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7"                         
ICH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9" 
ICH SMILES           "OpenEye OEToolkits" 1.9.2 "C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ICH "Create component" 2015-08-07 RCSB 
ICH "Initial release"  2015-12-29 RCSB 
# 
