data_O1N
#

_chem_comp.id                                   O1N
_chem_comp.name                                 "dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H20 Cl2 N2 Os"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-03
_chem_comp.pdbx_modified_date                   2020-11-20
_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                       537.511
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O1N
_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       6PLA
_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
O1N  C1   C1   C   0  1  Y  N  N  10.925  37.353   -6.003  10.925  37.353   -6.003  C1   O1N   1  
O1N  C2   C2   C   0  1  N  N  N  11.663  34.979   -5.590  11.663  34.979   -5.590  C2   O1N   2  
O1N  C3   C3   C   0  1  Y  N  N   9.603  36.064   -4.697   9.603  36.064   -4.697  C3   O1N   3  
O1N  C4   C4   C   0  1  Y  N  N   8.981  37.314   -4.774   8.981  37.314   -4.774  C4   O1N   4  
O1N  C5   C5   C   0  1  N  N  N   9.413  39.463   -5.825   9.413  39.463   -5.825  C5   O1N   5  
O1N  C6   C6   C   0  1  Y  N  N   7.765  37.610   -4.127   7.765  37.610   -4.127  C6   O1N   6  
O1N  C7   C7   C   0  1  Y  N  N   7.198  36.566   -3.401   7.198  36.566   -3.401  C7   O1N   7  
O1N  C8   C8   C   0  1  Y  N  N   7.819  35.310   -3.325   7.819  35.310   -3.325  C8   O1N   8  
O1N  C9   C9   C   0  1  Y  N  N   9.035  35.030   -3.961   9.035  35.030   -3.961  C9   O1N   9  
O1N  C10  C10  C   0  1  N  N  N  11.654  39.511   -8.641  11.654  39.511   -8.641  C10  O1N  10  
O1N  C11  C11  C   0  1  N  N  N  10.965  38.289   -8.836  10.965  38.289   -8.836  C11  O1N  11  
O1N  C12  C12  C   0  1  N  N  N   9.461  38.249   -8.917   9.461  38.249   -8.917  C12  O1N  12  
O1N  C13  C13  C   0  1  N  N  N  11.737  37.089   -9.000  11.737  37.089   -9.000  C13  O1N  13  
O1N  C14  C14  C   0  1  N  N  N  13.153  37.162   -9.029  13.153  37.162   -9.029  C14  O1N  14  
O1N  C15  C15  C   0  1  N  N  N  13.823  38.454   -8.977  13.823  38.454   -8.977  C15  O1N  15  
O1N  C16  C16  C   0  1  N  N  N  15.322  38.650   -9.067  15.322  38.650   -9.067  C16  O1N  16  
O1N  C17  C17  C   0  1  N  N  N  15.626  39.602  -10.224  15.626  39.602  -10.224  C17  O1N  17  
O1N  C18  C18  C   0  1  N  N  N  15.999  39.205   -7.808  15.999  39.205   -7.808  C18  O1N  18  
O1N  C19  C19  C   0  1  N  N  N  13.072  39.589   -8.748  13.072  39.589   -8.748  C19  O1N  19  
O1N  N1   N1   N   0  1  Y  N  N  10.776  36.142   -5.436  10.776  36.142   -5.436  N1   O1N  20  
O1N  N2   N2   N   0  1  Y  N  N   9.814  38.083   -5.564   9.814  38.083   -5.564  N2   O1N  21  
O1N  CL1  CL1  CL  0  0  N  N  N  14.282  37.184   -6.014  14.282  37.184   -6.014  CL1  O1N  22  
O1N  CL2  CL2  CL  0  0  N  N  N  12.555  39.736   -5.434  12.555  39.736   -5.434  CL2  O1N  23  
O1N  OS   OS1  OS  0  0  N  N  N  12.441  38.092   -7.204  12.441  38.092   -7.204  OS   O1N  24  
O1N  H1   H1   H   0  1  N  N  N  11.271  34.137   -5.000  11.271  34.137   -5.000  H1   O1N  25  
O1N  H2   H2   H   0  1  N  N  N  11.711  34.692   -6.651  11.711  34.692   -6.651  H2   O1N  26  
O1N  H3   H3   H   0  1  N  N  N  12.671  35.237   -5.234  12.671  35.237   -5.234  H3   O1N  27  
O1N  H4   H4   H   0  1  N  N  N   8.470  39.677   -5.300   8.470  39.677   -5.300  H4   O1N  28  
O1N  H5   H5   H   0  1  N  N  N  10.196  40.147   -5.465  10.196  40.147   -5.465  H5   O1N  29  
O1N  H6   H6   H   0  1  N  N  N   9.271  39.605   -6.906   9.271  39.605   -6.906  H6   O1N  30  
O1N  H7   H7   H   0  1  N  N  N   7.302  38.584   -4.190   7.302  38.584   -4.190  H7   O1N  31  
O1N  H8   H8   H   0  1  N  N  N   6.262  36.726   -2.886   6.262  36.726   -2.886  H8   O1N  32  
O1N  H9   H9   H   0  1  N  N  N   7.340  34.528   -2.754   7.340  34.528   -2.754  H9   O1N  33  
O1N  H10  H10  H   0  1  N  N  N   9.507  34.062   -3.884   9.507  34.062   -3.884  H10  O1N  34  
O1N  H12  H12  H   0  1  N  N  N   9.129  37.212   -9.070   9.129  37.211   -9.070  H12  O1N  35  
O1N  H13  H13  H   0  1  N  N  N   9.033  38.637   -7.981   9.033  38.637   -7.981  H13  O1N  36  
O1N  H14  H14  H   0  1  N  N  N   9.123  38.870   -9.760   9.123  38.870   -9.760  H14  O1N  37  
O1N  H17  H17  H   0  1  N  N  N  15.782  37.678   -9.298  15.782  37.678   -9.298  H17  O1N  38  
O1N  H18  H18  H   0  1  N  N  N  16.713  39.753  -10.300  16.713  39.752  -10.300  H18  O1N  39  
O1N  H19  H19  H   0  1  N  N  N  15.250  39.170  -11.163  15.250  39.170  -11.163  H19  O1N  40  
O1N  H20  H20  H   0  1  N  N  N  15.134  40.569  -10.042  15.134  40.569  -10.042  H20  O1N  41  
O1N  H21  H21  H   0  1  N  N  N  17.080  39.306   -7.986  17.080  39.306   -7.986  H21  O1N  42  
O1N  H22  H22  H   0  1  N  N  N  15.574  40.191   -7.567  15.574  40.191   -7.567  H22  O1N  43  
O1N  H23  H23  H   0  1  N  N  N  15.829  38.517   -6.967  15.829  38.517   -6.967  H23  O1N  44  
#   #
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
O1N  C1   N1   SING  Y  N   1  
O1N  C1   N2   DOUB  Y  N   2  
O1N  C1   OS   SING  N  N   3  
O1N  C2   N1   SING  N  N   4  
O1N  C3   C4   DOUB  Y  N   5  
O1N  C3   C9   SING  Y  N   6  
O1N  C3   N1   SING  Y  N   7  
O1N  C4   C6   SING  Y  N   8  
O1N  C4   N2   SING  Y  N   9  
O1N  C5   N2   SING  N  N  10  
O1N  C6   C7   DOUB  Y  N  11  
O1N  C7   C8   SING  Y  N  12  
O1N  C8   C9   DOUB  Y  N  13  
O1N  C10  C11  SING  N  N  14  
O1N  C10  C19  SING  N  N  15  
O1N  C10  OS   SING  N  N  16  
O1N  C11  C12  SING  N  N  17  
O1N  C11  C13  SING  N  N  18  
O1N  C11  OS   SING  N  N  19  
O1N  C13  C14  SING  N  N  20  
O1N  C13  OS   SING  N  N  21  
O1N  C14  C15  SING  N  N  22  
O1N  C14  OS   SING  N  N  23  
O1N  C15  C16  SING  N  N  24  
O1N  C15  C19  SING  N  N  25  
O1N  C15  OS   SING  N  N  26  
O1N  C16  C17  SING  N  N  27  
O1N  C16  C18  SING  N  N  28  
O1N  C19  OS   SING  N  N  29  
O1N  CL1  OS   SING  N  N  30  
O1N  OS   CL2  SING  N  N  31  
O1N  C2   H1   SING  N  N  32  
O1N  C2   H2   SING  N  N  33  
O1N  C2   H3   SING  N  N  34  
O1N  C5   H4   SING  N  N  35  
O1N  C5   H5   SING  N  N  36  
O1N  C5   H6   SING  N  N  37  
O1N  C6   H7   SING  N  N  38  
O1N  C7   H8   SING  N  N  39  
O1N  C8   H9   SING  N  N  40  
O1N  C9   H10  SING  N  N  41  
O1N  C12  H12  SING  N  N  42  
O1N  C12  H13  SING  N  N  43  
O1N  C12  H14  SING  N  N  44  
O1N  C16  H17  SING  N  N  45  
O1N  C17  H18  SING  N  N  46  
O1N  C17  H19  SING  N  N  47  
O1N  C17  H20  SING  N  N  48  
O1N  C18  H21  SING  N  N  49  
O1N  C18  H22  SING  N  N  50  
O1N  C18  H23  SING  N  N  51  
#   #
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
O1N  InChI             InChI                 1.03   "InChI=1S/C10H14.C9H10N2.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10;1-10-7-11(2)9-6-4-3-5-8(9)10;;;/h4-8H,1-3H3;3-6H,1-2H3;2*1H;/q;;;;+2/p-2"  
O1N  InChIKey          InChI                 1.03   HTBSTFDYMNQUHX-UHFFFAOYSA-L  
O1N  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@@]12CC[C@@](C)(CC1)[Os]2(Cl)(Cl)c3n(C)c4ccccc4[n]3C"  
O1N  SMILES            CACTVS                3.385  "CC(C)[C]12CC[C](C)(CC1)[Os]2(Cl)(Cl)c3n(C)c4ccccc4[n]3C"  
O1N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C12[C]3[Os]1456([C]3C4([C]5[C]62)C)(C7=[N](c8ccccc8N7C)C)(Cl)Cl"  
O1N  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)C12[C]3[Os]1456([C]3C4([C]5[C]62)C)(C7=[N](c8ccccc8N7C)C)(Cl)Cl"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O1N  "Create component"    2019-07-03  RCSB  
O1N  "Other modification"  2019-07-03  RCSB  
O1N  "Modify name"         2019-07-03  RCSB  
O1N  "Initial release"     2020-11-25  RCSB  
##
