data_NWN # _chem_comp.id NWN _chem_comp.name "hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H4 Fe N2 Ni O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-08-08 _chem_comp.pdbx_modified_date 2015-01-16 _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 198.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWN _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 4U9H _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.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 NWN FE FE FE 0 0 N N N -13.722 -6.465 13.763 -0.522 0.000 -0.007 FE NWN 1 NWN NI NI NI 2 0 N N N -15.253 -6.740 15.813 2.718 -0.000 0.157 NI NWN 2 NWN C1 C1 C 0 1 N N N -11.951 -6.809 14.283 -1.122 -1.584 -0.953 C1 NWN 3 NWN N1 N1 N 0 1 N N N -10.855 -7.043 14.619 -1.473 -2.511 -1.507 N1 NWN 4 NWN C2 C2 C 0 1 N N N -13.338 -4.628 13.408 -1.122 1.584 -0.953 C2 NWN 5 NWN N2 N2 N 0 1 N N N -13.090 -3.541 13.136 -1.473 2.512 -1.506 N2 NWN 6 NWN C3 C3 C 0 1 N N N -13.440 -6.781 12.062 -1.261 -0.000 1.787 C3 NWN 7 NWN O3 O3 O 0 1 N N N -13.220 -6.967 10.948 -2.688 -0.000 1.715 O3 NWN 8 NWN H1 H1 H 0 1 N N N -13.535 -7.863 12.236 -0.924 -0.890 2.319 H1 NWN 9 NWN H2 H2 H 0 1 N N N -14.425 -6.362 11.809 -0.924 0.890 2.319 H2 NWN 10 NWN H3 H3 H 0 1 N N N -13.918 -7.489 10.570 -3.125 -0.001 2.577 H3 NWN 11 NWN H H H -1 1 N N N -13.859 -6.068 15.495 1.016 -0.000 0.071 H NWN 12 # 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 NWN FE C1 SING N N 1 NWN FE C2 SING N N 2 NWN FE C3 SING N N 3 NWN C1 N1 TRIP N N 4 NWN C2 N2 TRIP N N 5 NWN C3 O3 SING N N 6 NWN C3 H1 SING N N 7 NWN C3 H2 SING N N 8 NWN O3 H3 SING N N 9 NWN FE H SING N N 10 NWN NI H SING N N 11 # 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 NWN SMILES ACDLabs 12.01 "[Ni+2][H-][Fe](C#N)(C#N)CO" NWN InChI InChI 1.03 InChI=1S/2CN.CH3O.Fe.Ni.H/c3*1-2;;;/h;;2H,1H2;;;/q;;;;+2;-1 NWN InChIKey InChI 1.03 ZUFDVORDBCYGRI-UHFFFAOYSA-N NWN SMILES_CANONICAL CACTVS 3.385 "[Ni++][H-][Fe](CO)(C#N)C#N" NWN SMILES CACTVS 3.385 "[Ni++][H-][Fe](CO)(C#N)C#N" NWN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H-]([Fe](CO)(C#N)C#N)[Ni+2]" NWN SMILES "OpenEye OEToolkits" 1.7.6 "[H-]([Fe](CO)(C#N)C#N)[Ni+2]" # 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 NWN "SYSTEMATIC NAME" ACDLabs 12.01 "hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hydroxymethyl)iron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWN "Create component" 2014-08-08 EBI NWN "Initial release" 2015-01-21 RCSB #