data_CZL # _chem_comp.id CZL _chem_comp.name "L-Cluster (Fe8S9)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe8 H6 S9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 741.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZL _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 3PDI _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 CZL FE1 FE1 FE 0 0 N N N 9.300 41.230 5.626 9.300 41.230 5.626 FE1 CZL 1 CZL FE2 FE2 FE 0 0 N N N 9.297 40.573 3.044 9.297 40.573 3.044 FE2 CZL 2 CZL FE3 FE3 FE 0 0 N N N 10.918 39.327 4.718 10.918 39.327 4.718 FE3 CZL 3 CZL FE4 FE4 FE 0 0 N N N 11.347 41.875 4.089 11.347 41.875 4.089 FE4 CZL 4 CZL FE5 FE5 FE 0 0 N N N 12.660 40.689 2.114 12.660 40.689 2.114 FE5 CZL 5 CZL FE6 FE6 FE 0 0 N N N 10.580 39.511 0.970 10.580 39.511 0.970 FE6 CZL 6 CZL FE7 FE7 FE 0 0 N N N 12.098 38.183 2.675 12.098 38.183 2.675 FE7 CZL 7 CZL FE8 FE8 FE 0 0 N N S 13.022 38.795 0.251 13.022 38.795 0.251 FE8 CZL 8 CZL S1A S1A S 0 1 N N N 9.253 42.711 3.857 9.253 42.711 3.857 S1A CZL 9 CZL S1B S1B S 0 1 N N N 12.055 40.870 -0.078 12.055 40.870 -0.078 S1B CZL 10 CZL S2A S2A S 0 1 N N N 8.641 39.223 4.749 8.641 39.223 4.749 S2A CZL 11 CZL S2B S2B S 0 1 N N N 8.380 40.062 1.018 8.380 40.062 1.018 S2B CZL 12 CZL S3A S3A S 0 1 N N N 13.260 42.627 3.151 13.260 42.627 3.151 S3A CZL 13 CZL S3B S3B S 0 1 N N N 11.299 37.365 0.717 11.299 37.365 0.717 S3B CZL 14 CZL S4A S4A S 0 1 N N N 11.521 40.976 6.176 11.521 40.976 6.176 S4A CZL 15 CZL S4B S4B S 0 1 N N N 14.174 38.994 2.220 14.174 38.994 2.220 S4B CZL 16 CZL S5A S5A S 0 1 N N N 11.765 37.242 4.760 11.765 37.242 4.760 S5A CZL 17 CZL HS1A HS1A H 0 0 N N N 8.692 43.845 3.558 8.691 43.845 3.558 HS1A CZL 18 CZL HS1B HS1B H 0 0 N N N 12.037 41.792 -0.994 12.037 41.792 -0.994 HS1B CZL 19 CZL HS2A HS2A H 0 0 N N N 7.718 38.335 4.972 7.719 38.335 4.972 HS2A CZL 20 CZL HS3B HS3B H 0 0 N N N 10.837 36.237 0.266 10.837 36.237 0.266 HS3B CZL 21 CZL HS4A HS4A H 0 0 N N N 12.282 41.103 7.222 12.282 41.103 7.222 HS4A CZL 22 CZL HS4B HS4B H 0 0 N N N 15.394 38.817 2.634 15.394 38.817 2.634 HS4B CZL 23 # 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 CZL S1A FE1 SING N N 1 CZL FE4 FE1 SING N N 2 CZL FE3 FE1 SING N N 3 CZL S2A FE1 SING N N 4 CZL FE1 S4A SING N N 5 CZL S2B FE2 SING N N 6 CZL FE2 S1A SING N N 7 CZL FE2 FE4 SING N N 8 CZL FE2 FE3 SING N N 9 CZL FE2 S2A SING N N 10 CZL FE7 FE3 SING N N 11 CZL FE3 S2A SING N N 12 CZL FE3 S5A SING N N 13 CZL FE3 S4A SING N N 14 CZL FE5 FE4 SING N N 15 CZL S3A FE4 SING N N 16 CZL S1A FE4 SING N N 17 CZL FE4 S4A SING N N 18 CZL S1B FE5 SING N N 19 CZL FE6 FE5 SING N N 20 CZL FE5 S4B SING N N 21 CZL FE5 FE7 SING N N 22 CZL FE5 S3A SING N N 23 CZL S1B FE6 SING N N 24 CZL FE8 FE6 SING N N 25 CZL S3B FE6 SING N N 26 CZL FE6 S2B SING N N 27 CZL FE6 FE7 SING N N 28 CZL S3B FE7 SING N N 29 CZL S4B FE7 SING N N 30 CZL FE7 S5A SING N N 31 CZL S1B FE8 SING N N 32 CZL FE8 S3B SING N N 33 CZL FE8 S4B SING N N 34 CZL S1A HS1A SING N N 35 CZL S1B HS1B SING N N 36 CZL S2A HS2A SING N N 37 CZL S3B HS3B SING N N 38 CZL S4A HS4A SING N N 39 CZL S4B HS4B SING N N 40 # 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 CZL SMILES_CANONICAL CACTVS 3.370 "S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe@@]%14%15%17" CZL SMILES CACTVS 3.370 "S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe]%14%15%17" CZL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "S1[Fe]234[S@H]5[Fe]2678[Fe]592[S@H]3[Fe]493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)[S@@H]1[Fe]5([S@@H]63)S24" CZL SMILES "OpenEye OEToolkits" 1.7.0 "S1[Fe]234S5[Fe]2678[Fe]592S3[Fe]493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)S1[Fe]5(S63)S24" CZL InChI InChI 1.03 InChI=1S/8Fe.6HS.3S/h;;;;;;;;6*1H;;; CZL InChIKey InChI 1.03 FRFZBLMXGBLMJN-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CZL "Create component" 2010-11-10 RCSB CZL "Modify descriptor" 2011-06-04 RCSB #