data_FNE
#
_chem_comp.id FNE
_chem_comp.name (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI)
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C3 Fe Ni O3 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2000-06-21
_chem_comp.pdbx_modified_date 2023-09-23
_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 230.634
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code FNE
_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 Y
_chem_comp.pdbx_model_coordinates_db_code 1E3D
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
#
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_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_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
FNE NI NI NI 0 0 N N N N N N 28.952 47.577 4.461 ? ? ? NI FNE 1
FNE FE FE FE 0 0 N N N N N N 26.039 47.154 4.841 ? ? ? FE FNE 2
FNE C1 C1 C 0 -2 N N N N N N 24.949 45.925 5.686 ? ? ? C1 FNE 3
FNE C2 C2 C 0 -2 N N N N N N 24.982 48.575 5.420 ? ? ? C2 FNE 4
FNE C3 C3 C 0 -2 N N N N N N 25.087 47.044 3.285 ? ? ? C3 FNE 5
FNE O1 O1 O 0 0 N N N N N N 23.998 45.476 6.048 ? ? ? O1 FNE 6
FNE O2 O2 O 0 0 N N N N N N 24.314 49.485 5.364 ? ? ? O2 FNE 7
FNE O3 O3 O 0 0 N N N N N N 24.822 46.959 2.192 ? ? ? O3 FNE 8
FNE S4 S4 S 0 1 N N N N N N 27.411 48.677 3.968 ? ? ? S4 FNE 9
#
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
FNE NI S4 SING N N 2
FNE FE C1 SING N N 3
FNE FE C2 SING N N 4
FNE FE C3 SING N N 5
FNE FE S4 SING N N 6
FNE C1 O1 DOUB N N 7
FNE C2 O2 DOUB N N 8
FNE C3 O3 DOUB N N 9
#
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
FNE InChI InChI 1.06 InChI=1S/3CO.Fe.Ni.S/c3*1-2;;;
FNE InChIKey InChI 1.06 RSNJUOPWNIKDNA-UHFFFAOYSA-N
FNE SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+]"
FNE SMILES CACTVS 3.385 "[Fe]S[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+]"
FNE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(#O)[Fe]1(S[Ni]1)(C#O)C#O"
FNE SMILES "OpenEye OEToolkits" 2.0.7 "C(#O)[Fe]1(S[Ni]1)(C#O)C#O"
#
_pdbx_chem_comp_identifier.comp_id FNE
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version 2.0.7
_pdbx_chem_comp_identifier.identifier
3,3,3-tris($l^{3}-oxidanylidynemethyl)-1-thia-2$l^{2}-nickela-3$l^{5}-ferracyclopropane
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FNE 'Create component' 2000-06-21 EBI
FNE 'Modify descriptor' 2023-09-23 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.03.3 'Core functionality.'
pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
FNE NI Ni 1.772 0.744 1
FNE FE Fe 0.470 -0.002 2
FNE C1 C 0.087 1.449 3
FNE C2 C -1.030 0.004 4
FNE C3 C 0.077 -1.449 5
FNE O1 O -0.296 2.899 6
FNE O2 O -2.530 0.009 7
FNE O3 O -0.316 -2.897 8
FNE S4 S 1.766 -0.756 9
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
FNE NI FE SINGLE NONE 1
FNE NI S4 SINGLE NONE 2
FNE FE C1 SINGLE NONE 3
FNE FE C2 SINGLE NONE 4
FNE FE C3 SINGLE NONE 5
FNE FE S4 SINGLE NONE 6
FNE C1 O1 TRIPLE NONE 7
FNE C2 O2 TRIPLE NONE 8
FNE C3 O3 TRIPLE NONE 9
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id FNE
#
_pdbe_chem_comp_external_mappings.comp_id FNE
_pdbe_chem_comp_external_mappings.source UniChem
_pdbe_chem_comp_external_mappings.resource PDBe
_pdbe_chem_comp_external_mappings.resource_id FNE
#
