data_NFV
#
_chem_comp.id NFV
_chem_comp.name "NI-FE OXIDIZED ACTIVE CENTER"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C3 Fe N2 Ni O2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2010-07-14
_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 210.583
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code NFV
_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 3MYR
_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
NFV FE FE FE 0 0 N N N N N N -30.784 -23.515 -50.592 -0.694 -0.000 0.159 FE NFV 1
NFV NI NI NI 0 0 N N N N N N -32.784 -21.632 -49.353 2.490 -0.000 0.177 NI NFV 2
NFV C1 C1 C 0 1 N N N N N N -29.455 -23.605 -51.431 -2.281 -0.001 1.275 C1 NFV 3
NFV O1 O1 O 0 1 N N N N N N -28.405 -23.743 -52.075 -3.377 -0.000 0.767 O1 NFV 4
NFV C2 C2 C 0 1 N N N N N N -30.243 -25.078 -49.644 -0.691 -1.583 -0.962 C2 NFV 5
NFV N2 N2 N 0 1 N N N N N N -29.881 -26.041 -49.058 -0.690 -2.511 -1.618 N2 NFV 6
NFV C3 C3 C 0 1 N N N N N N -31.762 -24.519 -51.852 -0.691 1.585 -0.960 C3 NFV 7
NFV N3 N3 N 0 1 N N N N N N -32.372 -25.120 -52.651 -0.690 2.513 -1.615 N3 NFV 8
NFV O4 O4 O 0 1 N N N N N N -32.416 -23.476 -49.460 0.764 -0.001 1.197 O4 NFV 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
NFV FE C2 SING N N 1
NFV FE O4 SING N N 2
NFV C1 FE SING N N 3
NFV O1 C1 TRIP N N 4
NFV C2 N2 TRIP N N 5
NFV C3 FE SING N N 6
NFV N3 C3 TRIP N N 7
NFV O4 NI SING N N 8
#
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
NFV SMILES_CANONICAL CACTVS 3.370 "[Ni]O[Fe](|[C-]#[O+])(C#N)C#N"
NFV SMILES CACTVS 3.370 "[Ni]O[Fe](|[C-]#[O+])(C#N)C#N"
NFV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(#N)[Fe](C#N)(C#O)O[Ni]"
NFV SMILES "OpenEye OEToolkits" 1.7.0 "C(#N)[Fe](C#N)(C#O)O[Ni]"
NFV InChI InChI 1.03 InChI=1S/2CN.CO.Fe.Ni.O/c3*1-2;;;
NFV InChIKey InChI 1.03 MPQMGFDSXFFIQL-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
NFV 'Create component' 2010-07-14 RCSB
NFV '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
NFV FE Fe -0.084 -0.221 1
NFV NI Ni 2.170 1.071 2
NFV C1 C 1.213 -0.975 3
NFV O1 O 2.510 -1.729 4
NFV C2 C -0.830 1.080 5
NFV N2 N -1.577 2.381 6
NFV C3 C -1.385 -0.968 7
NFV N3 N -2.686 -1.714 8
NFV O4 O 0.670 1.075 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
NFV FE C2 SINGLE NONE 1
NFV FE O4 SINGLE NONE 2
NFV C1 FE SINGLE NONE 3
NFV O1 C1 TRIPLE NONE 4
NFV C2 N2 TRIPLE NONE 5
NFV C3 FE SINGLE NONE 6
NFV N3 C3 TRIPLE NONE 7
NFV O4 NI SINGLE NONE 8
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id NFV
#
_pdbe_chem_comp_external_mappings.comp_id NFV
_pdbe_chem_comp_external_mappings.source UniChem
_pdbe_chem_comp_external_mappings.resource PDBe
_pdbe_chem_comp_external_mappings.resource_id NFV
#
