data_ICG # _chem_comp.id ICG _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 S8 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-06 _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 834.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICG _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 5BVG _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 ICG FE1 FE1 FE 0 0 N N N -12.072 7.603 62.629 -12.072 7.603 62.629 FE1 ICG 1 ICG MO1 MO1 MO 0 0 N N N -15.006 5.734 56.554 -15.006 5.734 56.554 MO1 ICG 2 ICG FE2 FE2 FE 0 0 N N N -13.656 5.809 61.400 -13.656 5.809 61.400 FE2 ICG 3 ICG FE3 FE3 FE 0 0 N N N -11.595 6.919 60.088 -11.595 6.919 60.088 FE3 ICG 4 ICG FE4 FE4 FE 0 0 N N R -13.721 8.375 60.716 -13.721 8.375 60.716 FE4 ICG 5 ICG FE5 FE5 FE 0 0 N N N -14.849 7.681 58.453 -14.849 7.681 58.453 FE5 ICG 6 ICG FE6 FE6 FE 0 0 N N N -14.694 5.140 59.127 -14.694 5.140 59.127 FE6 ICG 7 ICG FE7 FE7 FE 0 0 N N N -12.720 6.248 57.862 -12.720 6.248 57.862 FE7 ICG 8 ICG CX C1 C 0 1 N N N -13.512 6.736 59.612 -13.512 6.736 59.612 CX ICG 9 ICG S1A S1 S 0 1 N N N -14.337 7.477 62.726 -14.337 7.477 62.726 S1A ICG 10 ICG S1B S2 S 0 1 N N N -16.478 6.142 58.326 -16.478 6.142 58.326 S1B ICG 11 ICG S2A S3 S 0 1 N N N -11.485 5.573 61.878 -11.485 5.573 61.878 S2A ICG 12 ICG S3A S4 S 0 1 N N N -15.203 9.608 59.583 -15.203 9.608 59.583 S3A ICG 13 ICG S3B S5 S 0 1 N N N -13.496 4.178 57.510 -13.496 4.178 57.510 S3B ICG 14 ICG S4A S6 S 0 1 N N N -11.544 9.007 60.934 -11.544 9.007 60.934 S4A ICG 15 ICG S4B S7 S 0 1 N N N -13.752 7.704 56.513 -13.752 7.704 56.513 S4B ICG 16 ICG S5A S8 S 0 1 N N N -10.558 6.481 58.162 -10.558 6.481 58.162 S5A ICG 17 ICG SE2B SE1 SE 0 0 N N N -14.967 3.895 61.023 -14.967 3.895 61.023 SE2B ICG 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 ICG FE1 S1A SING N N 1 ICG FE1 S2A SING N N 2 ICG FE1 S4A SING N N 3 ICG MO1 S1B SING N N 4 ICG MO1 S3B SING N N 5 ICG MO1 S4B SING N N 6 ICG FE2 CX SING N N 7 ICG FE2 S1A SING N N 8 ICG FE2 S2A SING N N 9 ICG FE2 SE2B SING N N 10 ICG FE3 CX SING N N 11 ICG FE3 S2A SING N N 12 ICG FE3 S4A SING N N 13 ICG FE3 S5A SING N N 14 ICG FE4 CX SING N N 15 ICG FE4 S1A SING N N 16 ICG FE4 S3A SING N N 17 ICG FE4 S4A SING N N 18 ICG FE5 CX SING N N 19 ICG FE5 S1B SING N N 20 ICG FE5 S3A SING N N 21 ICG FE5 S4B SING N N 22 ICG FE6 CX SING N N 23 ICG FE6 S1B SING N N 24 ICG FE6 S3B SING N N 25 ICG FE6 SE2B SING N N 26 ICG FE7 CX SING N N 27 ICG FE7 S3B SING N N 28 ICG FE7 S4B SING N N 29 ICG FE7 S5A 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 ICG InChI InChI 1.03 InChI=1S/C.7Fe.Mo.8S.Se ICG InChIKey InChI 1.03 FNMFDDWWTZZVEY-UHFFFAOYSA-N ICG SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7" ICG SMILES CACTVS 3.385 "S1[Fe]S[Fe]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7" ICG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C12345[Fe@]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12" ICG SMILES "OpenEye OEToolkits" 1.9.2 "C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][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 ICG "Create component" 2015-06-06 RCSB ICG "Initial release" 2015-12-29 RCSB #