data_FS1
#
_chem_comp.id FS1
_chem_comp.name "IRON/SULFUR CLUSTER"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "Fe S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2005-12-08
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag ?
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 87.910
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code FS1
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag Y
_chem_comp.pdbx_model_coordinates_db_code ?
_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.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
FS1 FE FE FE 0 0 N N N N N N 13.806 -0.380 2.583 ? ? ? FE FS1 1
FS1 S1 S1 S 0 1 N N N N N N 13.796 -1.529 4.638 ? ? ? S1 FS1 2
#
_chem_comp_bond.comp_id FS1
_chem_comp_bond.atom_id_1 FE
_chem_comp_bond.atom_id_2 S1
_chem_comp_bond.value_order DOUB
_chem_comp_bond.pdbx_aromatic_flag N
_chem_comp_bond.pdbx_stereo_config N
_chem_comp_bond.pdbx_ordinal 1
#
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
FS1 SMILES ACDLabs 10.04 "[Fe]=S"
FS1 SMILES_CANONICAL CACTVS 3.341 S=[Fe]
FS1 SMILES CACTVS 3.341 S=[Fe]
FS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S=[Fe]
FS1 SMILES "OpenEye OEToolkits" 1.5.0 S=[Fe]
FS1 InChI InChI 1.03 InChI=1S/Fe.S
FS1 InChIKey InChI 1.03 MBMLMWLHJBBADN-UHFFFAOYSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
FS1 "SYSTEMATIC NAME" ACDLabs 10.04 thioxoiron
FS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 sulfanylideneiron
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FS1 'Create component' 2005-12-08 RCSB
FS1 'Modify descriptor' 2011-06-04 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
FS1 FE Fe 3.000 0.000 1
FS1 S1 S 4.500 0.000 2
#
_pdbe_chem_comp_bond_depiction.comp_id FS1
_pdbe_chem_comp_bond_depiction.atom_id_1 FE
_pdbe_chem_comp_bond_depiction.atom_id_2 S1
_pdbe_chem_comp_bond_depiction.value_order DOUBLE
_pdbe_chem_comp_bond_depiction.bond_dir NONE
_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id FS1
_pdbe_chem_comp_rdkit_properties.exactmw 87.907
_pdbe_chem_comp_rdkit_properties.amw 87.912
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0
_pdbe_chem_comp_rdkit_properties.NumHBD 0
_pdbe_chem_comp_rdkit_properties.NumHBA 1
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2
_pdbe_chem_comp_rdkit_properties.NumAtoms 2
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 25.529
_pdbe_chem_comp_rdkit_properties.tpsa 0
_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.646
_pdbe_chem_comp_rdkit_properties.CrippenMR 7.591
_pdbe_chem_comp_rdkit_properties.chi0v 2.682
_pdbe_chem_comp_rdkit_properties.chi1v 1.785
_pdbe_chem_comp_rdkit_properties.chi2v 0
_pdbe_chem_comp_rdkit_properties.chi3v 0
_pdbe_chem_comp_rdkit_properties.chi4v 0
_pdbe_chem_comp_rdkit_properties.chi0n 0.762
_pdbe_chem_comp_rdkit_properties.chi1n 0.144
_pdbe_chem_comp_rdkit_properties.chi2n 0
_pdbe_chem_comp_rdkit_properties.chi3n 0
_pdbe_chem_comp_rdkit_properties.chi4n 0
_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.739
_pdbe_chem_comp_rdkit_properties.kappa1 2.739
_pdbe_chem_comp_rdkit_properties.kappa2 1.739
_pdbe_chem_comp_rdkit_properties.kappa3 0.092
_pdbe_chem_comp_rdkit_properties.Phi 2.383
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
FS1 UniChem PDBe FS1
FS1 UniChem eMolecules 479691
FS1 UniChem SureChEMBL SCHEMBL35134
FS1 UniChem Nikkaji J43.820K
FS1 UniChem 'EPA CompTox Dashboard' DTXSID5061665
FS1 UniChem ChemicalBook CB5452626
FS1 UniChem ACTor 1317-96-0
FS1 UniChem 'PubChem TPHARMA' 15898060
FS1 UniChem PubChem 14828
FS1 UniChem ACTor 1317-37-9
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
FS1 FE 0.940 0.000 0.000 ETKDGv3 1
FS1 S1 -0.940 0.000 0.000 ETKDGv3 2
#
