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                    3 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        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        Corina 
_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 
# 
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 
NCO CO   CO   CO 3 0 N N N 12.762 0.076  16.331 0.000  -0.000 0.000  CO   NCO 1  
NCO N1   N1   N  0 1 N N N 13.429 -1.195 14.975 0.207  0.102  1.795  N1   NCO 2  
NCO N2   N2   N  0 1 N N N 12.114 1.401  17.689 -0.207 -0.102 -1.795 N2   NCO 3  
NCO N3   N3   N  0 1 N N N 13.107 1.587  15.081 0.399  -1.765 0.054  N3   NCO 4  
NCO N4   N4   N  0 1 N N N 14.626 0.322  17.019 1.753  0.389  -0.225 N4   NCO 5  
NCO N5   N5   N  0 1 N N N 12.488 -1.408 17.639 -0.399 1.765  -0.054 N5   NCO 6  
NCO N6   N6   N  0 1 N N N 10.913 -0.149 15.686 -1.753 -0.389 0.225  N6   NCO 7  
NCO HN11 HN11 H  0 0 N N N 12.983 -2.081 15.100 0.749  0.921  2.025  HN11 NCO 8  
NCO HN12 HN12 H  0 0 N N N 13.224 -0.845 14.061 -0.698 0.163  2.236  HN12 NCO 9  
NCO HN13 HN13 H  0 0 N N N 14.418 -1.303 15.077 0.687  -0.723 2.125  HN13 NCO 10 
NCO HN21 HN21 H  0 0 N N N 11.440 0.965  18.285 -1.046 0.391  -2.065 HN21 NCO 11 
NCO HN22 HN22 H  0 0 N N N 12.887 1.721  18.238 0.590  0.317  -2.250 HN22 NCO 12 
NCO HN23 HN23 H  0 0 N N N 11.693 2.178  17.222 -0.282 -1.069 -2.071 HN23 NCO 13 
NCO HN31 HN31 H  0 0 N N N 12.847 2.448  15.518 0.129  -2.197 -0.817 HN31 NCO 14 
NCO HN32 HN32 H  0 0 N N N 14.079 1.612  14.849 1.391  -1.881 0.194  HN32 NCO 15 
NCO HN33 HN33 H  0 0 N N N 12.568 1.460  14.248 -0.102 -2.200 0.814  HN33 NCO 16 
NCO HN41 HN41 H  0 0 N N N 14.618 0.970  17.781 2.253  -0.448 -0.483 HN41 NCO 17 
NCO HN42 HN42 H  0 0 N N N 14.984 -0.557 17.333 1.854  1.080  -0.954 HN42 NCO 18 
NCO HN43 HN43 H  0 0 N N N 15.207 0.676  16.287 2.130  0.753  0.638  HN43 NCO 19 
NCO HN51 HN51 H  0 0 N N N 12.126 -1.037 18.494 -0.340 2.094  -1.006 HN51 NCO 20 
NCO HN52 HN52 H  0 0 N N N 11.839 -2.069 17.262 -1.335 1.909  0.294  HN52 NCO 21 
NCO HN53 HN53 H  0 0 N N N 13.361 -1.862 17.816 0.256  2.275  0.520  HN53 NCO 22 
NCO HN61 HN61 H  0 0 N N N 10.298 0.422  16.230 -1.919 -0.650 1.185  HN61 NCO 23 
NCO HN62 HN62 H  0 0 N N N 10.859 0.125  14.726 -2.310 0.421  -0.005 HN62 NCO 24 
NCO HN63 HN63 H  0 0 N N N 10.643 -1.108 15.775 -2.008 -1.155 -0.381 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 
NCO CO N1   SING N N 1  
NCO CO N2   SING N N 2  
NCO CO N3   SING N N 3  
NCO CO N4   SING N N 4  
NCO CO N5   SING N N 5  
NCO CO N6   SING N N 6  
NCO N1 HN11 SING N N 7  
NCO N1 HN12 SING N N 8  
NCO N1 HN13 SING N N 9  
NCO N2 HN21 SING N N 10 
NCO N2 HN22 SING N N 11 
NCO N2 HN23 SING N N 12 
NCO N3 HN31 SING N N 13 
NCO N3 HN32 SING N N 14 
NCO N3 HN33 SING N N 15 
NCO N4 HN41 SING N N 16 
NCO N4 HN42 SING N N 17 
NCO N4 HN43 SING N N 18 
NCO N5 HN51 SING N N 19 
NCO N5 HN52 SING N N 20 
NCO N5 HN53 SING N N 21 
NCO N6 HN61 SING N N 22 
NCO N6 HN62 SING N N 23 
NCO N6 HN63 SING N N 24 
# 
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_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 
# 
