data_JR3
#

_chem_comp.id                                   JR3
_chem_comp.name                                 "2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H28 Cl Ir N4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-10
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       712.238
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JR3
_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       6QFX
_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
JR3  O1   O1   O   0  1  N  N  N  15.746   0.217  18.123  15.746   0.217  18.123  O1   JR3   1  
JR3  C13  C1   C   0  1  N  N  N  21.010   8.140  12.894  21.010   8.140  12.894  C13  JR3   2  
JR3  C14  C2   C   0  1  N  N  N  21.384   9.313  12.043  21.384   9.313  12.043  C14  JR3   3  
JR3  C21  C3   C   0  1  N  N  N  22.449   9.315  10.944  22.449   9.315  10.944  C21  JR3   4  
JR3  C15  C4   C   0  1  N  N  N  20.536  10.486  12.441  20.536  10.486  12.441  C15  JR3   5  
JR3  C20  C5   C   0  1  N  N  N  20.590  11.896  11.841  20.590  11.896  11.841  C20  JR3   6  
JR3  C16  C6   C   0  1  N  N  N  19.638  10.030  13.564  19.638  10.030  13.564  C16  JR3   7  
JR3  C19  C7   C   0  1  N  N  N  18.640  10.920  14.251  18.640  10.920  14.251  C19  JR3   8  
JR3  C22  C8   C   0  1  N  N  N  21.640   6.759  12.806  21.640   6.759  12.806  C22  JR3   9  
JR3  C17  C9   C   0  1  N  N  N  19.920   8.578  13.846  19.920   8.578  13.846  C17  JR3  10  
JR3  C18  C10  C   0  1  N  N  N  19.277   7.676  14.893  19.277   7.676  14.893  C18  JR3  11  
JR3  IR1  IR1  IR  0  0  N  N  N  19.315   8.849  11.862  19.315   8.849  11.862  IR1  JR3  12  
JR3  CL1  CL1  CL  0  0  N  N  N  20.068   7.719   9.818  20.068   7.719   9.818  CL1  JR3  13  
JR3  N1   N1   N   0  1  Y  N  N  17.711   9.441  10.894  17.711   9.441  10.894  N1   JR3  14  
JR3  C1   C11  C   0  1  Y  N  N  17.414  10.659  10.621  17.414  10.659  10.621  C1   JR3  15  
JR3  C2   C12  C   0  1  Y  N  N  16.306  11.048   9.929  16.306  11.048   9.929  C2   JR3  16  
JR3  C5   C13  C   0  1  Y  N  N  16.758   8.479  10.404  16.758   8.479  10.404  C5   JR3  17  
JR3  O5   O2   O   0  1  N  N  N  14.306  10.645   8.772  14.306  10.645   8.772  O5   JR3  18  
JR3  C3   C14  C   0  1  Y  N  N  15.367  10.197   9.455  15.367  10.197   9.455  C3   JR3  19  
JR3  C4   C15  C   0  1  Y  N  N  15.516   8.891   9.661  15.516   8.891   9.661  C4   JR3  20  
JR3  S1   S1   S   0  1  N  N  N  15.265   0.009  16.853  15.265   0.009  16.853  S1   JR3  21  
JR3  N4   N2   N   0  1  N  N  N  18.089   4.253  13.959  18.089   4.253  13.959  N4   JR3  22  
JR3  C10  C16  C   0  1  Y  N  N  15.947   1.253  15.978  15.947   1.253  15.978  C10  JR3  23  
JR3  O2   O3   O   0  1  N  N  N  13.813   0.171  16.663  13.813   0.171  16.663  O2   JR3  24  
JR3  C11  C17  C   0  1  Y  N  N  15.195   2.383  15.379  15.195   2.383  15.379  C11  JR3  25  
JR3  C12  C18  C   0  1  Y  N  N  15.915   3.363  14.702  15.915   3.363  14.702  C12  JR3  26  
JR3  C9   C19  C   0  1  Y  N  N  17.413   1.250  15.865  17.413   1.250  15.865  C9   JR3  27  
JR3  C8   C20  C   0  1  Y  N  N  17.972   2.285  15.168  17.972   2.285  15.168  C8   JR3  28  
JR3  C23  C21  C   0  1  N  N  N  18.534   5.695  12.098  18.534   5.695  12.098  C23  JR3  29  
JR3  C24  C22  C   0  1  N  N  N  17.609   5.069  12.885  17.609   5.069  12.885  C24  JR3  30  
JR3  O4   O4   O   0  1  N  N  N  16.436   4.741  12.333  16.436   4.741  12.333  O4   JR3  31  
JR3  N3   N3   N   0  1  N  N  N  15.786  -1.445  16.278  15.786  -1.445  16.278  N3   JR3  32  
JR3  C7   C23  C   0  1  Y  N  N  17.287   3.294  14.584  17.287   3.294  14.584  C7   JR3  33  
JR3  N2   N4   N   0  1  N  N  N  18.383   7.013  11.539  18.383   7.013  11.539  N2   JR3  34  
JR3  C6   C24  C   0  1  N  N  N  17.165   7.120  10.771  17.165   7.120  10.771  C6   JR3  35  
JR3  O3   O5   O   0  1  N  N  N  16.416   6.231  10.387  16.416   6.231  10.387  O3   JR3  36  
JR3  H1   H1   H   0  1  N  N  N  22.505  10.315  10.489  22.505  10.315  10.489  H1   JR3  37  
JR3  H2   H2   H   0  1  N  N  N  23.425   9.055  11.379  23.425   9.055  11.379  H2   JR3  38  
JR3  H3   H3   H   0  1  N  N  N  22.182   8.576  10.174  22.182   8.576  10.174  H3   JR3  39  
JR3  H4   H4   H   0  1  N  N  N  19.847  12.536  12.340  19.847  12.536  12.340  H4   JR3  40  
JR3  H5   H5   H   0  1  N  N  N  21.595  12.318  11.987  21.595  12.318  11.988  H5   JR3  41  
JR3  H6   H6   H   0  1  N  N  N  20.367  11.845  10.765  20.367  11.845  10.765  H6   JR3  42  
JR3  H7   H7   H   0  1  N  N  N  18.114  10.349  15.031  18.114  10.349  15.031  H7   JR3  43  
JR3  H8   H8   H   0  1  N  N  N  19.163  11.771  14.710  19.163  11.771  14.710  H8   JR3  44  
JR3  H9   H9   H   0  1  N  N  N  17.912  11.291  13.515  17.912  11.291  13.515  H9   JR3  45  
JR3  H10  H10  H   0  1  N  N  N  21.173   6.094  13.548  21.173   6.094  13.548  H10  JR3  46  
JR3  H11  H11  H   0  1  N  N  N  21.485   6.349  11.797  21.485   6.349  11.797  H11  JR3  47  
JR3  H12  H12  H   0  1  N  N  N  22.718   6.835  13.009  22.719   6.834  13.009  H12  JR3  48  
JR3  H13  H13  H   0  1  N  N  N  18.516   8.243  15.449  18.516   8.243  15.449  H13  JR3  49  
JR3  H14  H14  H   0  1  N  N  N  18.803   6.817  14.396  18.803   6.817  14.396  H14  JR3  50  
JR3  H15  H15  H   0  1  N  N  N  20.048   7.317  15.590  20.048   7.317  15.590  H15  JR3  51  
JR3  H16  H16  H   0  1  N  N  N  18.089  11.430  10.963  18.089  11.430  10.963  H16  JR3  52  
JR3  H17  H17  H   0  1  N  N  N  16.169  12.104   9.747  16.169  12.104   9.747  H17  JR3  53  
JR3  H18  H18  H   0  1  N  N  N  13.758   9.911   8.520  13.758   9.911   8.520  H18  JR3  54  
JR3  H19  H19  H   0  1  N  N  N  14.790   8.170   9.316  14.790   8.170   9.316  H19  JR3  55  
JR3  H20  H20  H   0  1  N  N  N  19.031   4.373  14.273  19.031   4.373  14.273  H20  JR3  56  
JR3  H21  H21  H   0  1  N  N  N  14.120   2.443  15.466  14.120   2.443  15.466  H21  JR3  57  
JR3  H22  H22  H   0  1  N  N  N  15.388   4.195  14.260  15.388   4.195  14.260  H22  JR3  58  
JR3  H23  H23  H   0  1  N  N  N  18.016   0.472  16.309  18.016   0.472  16.309  H23  JR3  59  
JR3  H24  H24  H   0  1  N  N  N  19.048   2.298  15.076  19.048   2.298  15.076  H24  JR3  60  
JR3  H25  H25  H   0  1  N  N  N  19.453   5.735  12.701  19.453   5.735  12.700  H25  JR3  61  
JR3  H26  H26  H   0  1  N  N  N  18.688   5.027  11.238  18.688   5.027  11.238  H26  JR3  62  
JR3  H27  H27  H   0  1  N  N  N  15.430  -1.585  15.354  15.430  -1.586  15.354  H27  JR3  63  
JR3  H28  H28  H   0  1  N  N  N  16.786  -1.455  16.255  16.786  -1.456  16.255  H28  JR3  64  
#   #
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
JR3  O1   S1   DOUB  N  N   1  
JR3  C13  C14  SING  N  N   2  
JR3  C13  C22  SING  N  N   3  
JR3  C13  C17  SING  N  N   4  
JR3  C13  IR1  SING  N  N   5  
JR3  C14  C21  SING  N  N   6  
JR3  C14  C15  SING  N  N   7  
JR3  C14  IR1  SING  N  N   8  
JR3  C15  C20  SING  N  N   9  
JR3  C15  C16  SING  N  N  10  
JR3  C15  IR1  SING  N  N  11  
JR3  C16  C19  SING  N  N  12  
JR3  C16  C17  SING  N  N  13  
JR3  C16  IR1  SING  N  N  14  
JR3  C17  C18  SING  N  N  15  
JR3  C17  IR1  SING  N  N  16  
JR3  IR1  N1   SING  N  N  17  
JR3  IR1  N2   SING  N  N  18  
JR3  N1   C1   DOUB  Y  N  19  
JR3  N1   C5   SING  Y  N  20  
JR3  C1   C2   SING  Y  N  21  
JR3  C2   C3   DOUB  Y  N  22  
JR3  C5   C4   DOUB  Y  N  23  
JR3  C5   C6   SING  N  N  24  
JR3  O5   C3   SING  N  N  25  
JR3  C3   C4   SING  Y  N  26  
JR3  S1   C10  SING  N  N  27  
JR3  S1   O2   DOUB  N  N  28  
JR3  S1   N3   SING  N  N  29  
JR3  N4   C24  SING  N  N  30  
JR3  N4   C7   SING  N  N  31  
JR3  C10  C11  DOUB  Y  N  32  
JR3  C10  C9   SING  Y  N  33  
JR3  C11  C12  SING  Y  N  34  
JR3  C12  C7   DOUB  Y  N  35  
JR3  C9   C8   DOUB  Y  N  36  
JR3  C8   C7   SING  Y  N  37  
JR3  C23  C24  SING  N  N  38  
JR3  C23  N2   SING  N  N  39  
JR3  C24  O4   DOUB  N  N  40  
JR3  N2   C6   SING  N  N  41  
JR3  C6   O3   DOUB  N  N  42  
JR3  IR1  CL1  SING  N  N  43  
JR3  C21  H1   SING  N  N  44  
JR3  C21  H2   SING  N  N  45  
JR3  C21  H3   SING  N  N  46  
JR3  C20  H4   SING  N  N  47  
JR3  C20  H5   SING  N  N  48  
JR3  C20  H6   SING  N  N  49  
JR3  C19  H7   SING  N  N  50  
JR3  C19  H8   SING  N  N  51  
JR3  C19  H9   SING  N  N  52  
JR3  C22  H10  SING  N  N  53  
JR3  C22  H11  SING  N  N  54  
JR3  C22  H12  SING  N  N  55  
JR3  C18  H13  SING  N  N  56  
JR3  C18  H14  SING  N  N  57  
JR3  C18  H15  SING  N  N  58  
JR3  C1   H16  SING  N  N  59  
JR3  C2   H17  SING  N  N  60  
JR3  O5   H18  SING  N  N  61  
JR3  C4   H19  SING  N  N  62  
JR3  N4   H20  SING  N  N  63  
JR3  C11  H21  SING  N  N  64  
JR3  C12  H22  SING  N  N  65  
JR3  C9   H23  SING  N  N  66  
JR3  C8   H24  SING  N  N  67  
JR3  C23  H25  SING  N  N  68  
JR3  C23  H26  SING  N  N  69  
JR3  N3   H27  SING  N  N  70  
JR3  N3   H28  SING  N  N  71  
#   #
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
JR3  InChI             InChI                 1.03   "InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12;1-6-7(2)9(4)10(5)8(6)3;;/h1-7H,8H2,(H5,15,16,17,18,19,20,21,22,23);1-5H3;1H;/q;;;+2/p-2"  
JR3  InChIKey          InChI                 1.03   VRRHWAWSKBMLCQ-UHFFFAOYSA-L  
JR3  SMILES_CANONICAL  CACTVS                3.385  "CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2"  
JR3  SMILES            CACTVS                3.385  "CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(=O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2"  
JR3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C"  
JR3  SMILES            "OpenEye OEToolkits"  2.0.6  "CC12C3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C"  
#
_pdbx_chem_comp_identifier.comp_id          JR3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JR3  "Create component"  2019-01-10  EBI   
JR3  "Initial release"   2019-04-17  RCSB  
##
