data_NCO # _chem_comp.id NCO _chem_comp.name "COBALT HEXAMMINE(III)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "Co H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _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 161.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NCO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D8X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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 NCO CO CO CO ? 0 N N N N N N 12.762 0.076 16.331 0.090 -0.154 -0.001 CO NCO 1 NCO N1 N1 N 0 1 N N N N N N 13.429 -1.195 14.975 0.310 0.223 1.908 N1 NCO 2 NCO N2 N2 N 0 1 N N N N N N 12.114 1.401 17.689 -0.009 -0.456 -1.933 N2 NCO 3 NCO N3 N3 N 0 1 N N N N N N 13.107 1.587 15.081 0.008 -2.092 0.259 N3 NCO 4 NCO N4 N4 N 0 1 N N N N N N 14.626 0.322 17.019 2.042 -0.235 -0.100 N4 NCO 5 NCO N5 N5 N 0 1 N N N N N N 12.488 -1.408 17.639 0.062 1.760 -0.405 N5 NCO 6 NCO N6 N6 N 0 1 N N N N N N 10.913 -0.149 15.686 -1.852 -0.123 0.250 N6 NCO 7 NCO HN11 HN11 H 0 0 N N N N N N 12.983 -2.081 15.100 -0.464 0.486 2.279 HN11 NCO 8 NCO HN12 HN12 H 0 0 N N N N N N 13.224 -0.845 14.061 0.909 0.881 2.032 HN12 NCO 9 NCO HN13 HN13 H 0 0 N N N N N N 14.418 -1.303 15.077 0.603 -0.494 2.362 HN13 NCO 10 NCO HN21 HN21 H 0 0 N N N N N N 11.440 0.965 18.285 -0.834 -0.330 -2.262 HN21 NCO 11 NCO HN22 HN22 H 0 0 N N N N N N 12.887 1.721 18.238 0.243 -1.294 -2.137 HN22 NCO 12 NCO HN23 HN23 H 0 0 N N N N N N 11.693 2.178 17.222 0.541 0.108 -2.363 HN23 NCO 13 NCO HN31 HN31 H 0 0 N N N N N N 12.847 2.448 15.518 -0.666 -2.434 -0.226 HN31 NCO 14 NCO HN32 HN32 H 0 0 N N N N N N 14.079 1.612 14.849 -0.131 -2.320 1.115 HN32 NCO 15 NCO HN33 HN33 H 0 0 N N N N N N 12.568 1.460 14.248 0.767 -2.487 -0.013 HN33 NCO 16 NCO HN41 HN41 H 0 0 N N N N N N 14.618 0.970 17.781 2.319 -0.509 -0.909 HN41 NCO 17 NCO HN42 HN42 H 0 0 N N N N N N 14.984 -0.557 17.333 2.364 -0.812 0.509 HN42 NCO 18 NCO HN43 HN43 H 0 0 N N N N N N 15.207 0.676 16.287 2.414 0.565 0.064 HN43 NCO 19 NCO HN51 HN51 H 0 0 N N N N N N 12.126 -1.037 18.494 -0.643 1.958 -0.925 HN51 NCO 20 NCO HN52 HN52 H 0 0 N N N N N N 11.839 -2.069 17.262 0.801 2.016 -0.846 HN52 NCO 21 NCO HN53 HN53 H 0 0 N N N N N N 13.361 -1.862 17.816 -0.001 2.256 0.340 HN53 NCO 22 NCO HN61 HN61 H 0 0 N N N N N N 10.298 0.422 16.230 -2.303 -0.405 -0.472 HN61 NCO 23 NCO HN62 HN62 H 0 0 N N N N N N 10.859 0.125 14.726 -2.135 0.707 0.444 HN62 NCO 24 NCO HN63 HN63 H 0 0 N N N N N N 10.643 -1.108 15.775 -2.079 -0.656 0.936 HN63 NCO 25 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag NCO CO N1 SING N N 1 Y N NCO CO N2 SING N N 2 Y N NCO CO N3 SING N N 3 Y N NCO CO N4 SING N N 4 Y N NCO CO N5 SING N N 5 Y N NCO CO N6 SING N N 6 Y N NCO N1 HN11 SING N N 7 N N NCO N1 HN12 SING N N 8 N N NCO N1 HN13 SING N N 9 N N NCO N2 HN21 SING N N 10 N N NCO N2 HN22 SING N N 11 N N NCO N2 HN23 SING N N 12 N N NCO N3 HN31 SING N N 13 N N NCO N3 HN32 SING N N 14 N N NCO N3 HN33 SING N N 15 N N NCO N4 HN41 SING N N 16 N N NCO N4 HN42 SING N N 17 N N NCO N4 HN43 SING N N 18 N N NCO N5 HN51 SING N N 19 N N NCO N5 HN52 SING N N 20 N N NCO N5 HN53 SING N N 21 N N NCO N6 HN61 SING N N 22 N N NCO N6 HN62 SING N N 23 N N NCO N6 HN63 SING N N 24 N N # 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 NCO InChI InChI 1.06 InChI=1S/Co.6H3N/h;6*1H3/q+3;;;;;; NCO InChIKey InChI 1.06 DYLMFCCYOUSRTK-UHFFFAOYSA-N NCO SMILES_CANONICAL CACTVS 3.385 "N.N.N.N.N.N.[Co+3]" NCO SMILES CACTVS 3.385 "N.N.N.N.N.N.[Co+3]" NCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[NH3][Co+3]([NH3])([NH3])([NH3])([NH3])[NH3]" NCO SMILES "OpenEye OEToolkits" 2.0.7 "[NH3][Co+3]([NH3])([NH3])([NH3])([NH3])[NH3]" # _pdbx_chem_comp_identifier.comp_id NCO _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 "hexakis($l^{4}-azanyl)cobalt(3+)" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 NCO CO 6 octahedron octahedral OCT FindGeo 2G6F 1 NCO CO 6 octahedral octahedral OCT MetalCoord 2WNA # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id NCO _pdbx_chem_comp_atom_coordination_sphere.atom_id CO _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Co,N,N,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 2WNA # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NCO "Create component" 1999-07-08 RCSB NCO "Modify descriptor" 2023-09-23 RCSB NCO "Other modification" 2026-07-17 RCSB NCO "Other modification" 2026-07-31 RCSB #