data_RD8
#

_chem_comp.id                                   RD8
_chem_comp.name                                 Radezolid
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H23 F N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        RX-1741
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-29
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       438.455
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RD8
_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       6WQQ
_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
RD8  C02  C1   C  0  1  Y  N  N  246.143  227.636  208.651   -0.384   0.118   1.003  C02  RD8   1  
RD8  C03  C2   C  0  1  Y  N  N  246.247  226.721  209.690    0.157   1.047   0.113  C03  RD8   2  
RD8  C04  C3   C  0  1  Y  N  N  246.141  227.184  211.151    1.628   1.207   0.010  C04  RD8   3  
RD8  C05  C4   C  0  1  Y  N  N  247.151  226.877  212.049    2.396   1.375   1.161  C05  RD8   4  
RD8  C06  C5   C  0  1  Y  N  N  247.057  227.293  213.369    3.764   1.523   1.059  C06  RD8   5  
RD8  C07  C6   C  0  1  Y  N  N  245.035  227.903  211.577    2.249   1.183  -1.238  C07  RD8   6  
RD8  C08  C7   C  0  1  Y  N  N  244.941  228.318  212.897    3.618   1.332  -1.328  C08  RD8   7  
RD8  C09  C8   C  0  1  Y  N  N  245.953  228.012  213.792    4.374   1.505  -0.183  C09  RD8   8  
RD8  C10  C9   C  0  1  N  N  N  245.847  228.473  215.250    5.869   1.667  -0.288  C10  RD8   9  
RD8  C12  C10  C  0  1  N  N  N  244.367  228.682  217.102    7.971   0.467  -0.324  C12  RD8  10  
RD8  C13  C11  C  0  1  Y  N  N  243.446  229.883  216.890    8.593  -0.904  -0.257  C13  RD8  11  
RD8  C14  C12  C  0  1  Y  N  N  243.843  231.213  216.772    8.946  -1.686  -1.304  C14  RD8  12  
RD8  C18  C13  C  0  1  Y  N  N  246.452  225.379  209.408   -0.687   1.823  -0.679  C18  RD8  13  
RD8  C19  C14  C  0  1  Y  N  N  246.549  224.949  208.091   -2.053   1.673  -0.582  C19  RD8  14  
RD8  C20  C15  C  0  1  Y  N  N  246.442  225.863  207.054   -2.592   0.748   0.305  C20  RD8  15  
RD8  C22  C16  C  0  1  N  N  N  245.640  225.718  204.626   -4.676  -0.429   1.191  C22  RD8  16  
RD8  C23  C17  C  0  1  N  N  S  246.058  224.932  203.436   -6.167  -0.141   0.934  C23  RD8  17  
RD8  C24  C18  C  0  1  N  N  N  245.146  223.724  203.260   -6.838  -1.343   0.267  C24  RD8  18  
RD8  C26  C19  C  0  1  N  N  N  243.324  222.510  204.492   -9.020  -1.924  -0.650  C26  RD8  19  
RD8  C27  C20  C  0  1  N  N  N  242.235  222.486  205.565  -10.450  -1.583  -0.979  C27  RD8  20  
RD8  C30  C21  C  0  1  N  N  N  247.607  224.580  205.108   -4.890   1.357  -0.223  C30  RD8  21  
RD8  C32  C22  C  0  1  Y  N  N  246.240  227.207  207.335   -1.755  -0.032   1.093  C32  RD8  22  
RD8  F01  F1   F  0  1  N  N  N  245.945  228.960  208.916    0.430  -0.637   1.773  F01  RD8  23  
RD8  N11  N1   N  0  1  N  N  N  244.603  228.000  215.836    6.510   0.347  -0.225  N11  RD8  24  
RD8  N15  N2   N  0  1  Y  N  N  242.765  231.937  216.600    9.461  -2.819  -0.771  N15  RD8  25  
RD8  N16  N3   N  0  1  Y  N  N  241.680  231.130  216.600    9.416  -2.718   0.511  N16  RD8  26  
RD8  N17  N4   N  0  1  Y  N  N  242.117  229.847  216.782    8.909  -1.586   0.850  N17  RD8  27  
RD8  N21  N5   N  0  1  N  N  N  246.544  225.417  205.671   -3.979   0.595   0.398  N21  RD8  28  
RD8  N25  N6   N  0  1  N  N  N  244.114  223.710  204.282   -8.229  -1.011  -0.053  N25  RD8  29  
RD8  O28  O1   O  0  1  N  N  N  243.530  221.548  203.835   -8.580  -3.022  -0.922  O28  RD8  30  
RD8  O29  O2   O  0  1  N  N  N  247.381  224.481  203.683   -6.155   1.003   0.031  O29  RD8  31  
RD8  O31  O3   O  0  1  N  N  N  248.494  224.077  205.709   -4.594   2.285  -0.949  O31  RD8  32  
RD8  H1   H1   H  0  1  N  N  N  248.012  226.313  211.721    1.921   1.390   2.131  H1   RD8  33  
RD8  H2   H2   H  0  1  N  N  N  247.846  227.056  214.067    4.360   1.654   1.950  H2   RD8  34  
RD8  H3   H3   H  0  1  N  N  N  244.245  228.140  210.880    1.659   1.048  -2.133  H3   RD8  35  
RD8  H4   H4   H  0  1  N  N  N  244.079  228.879  213.227    4.099   1.314  -2.295  H4   RD8  36  
RD8  H5   H5   H  0  1  N  N  N  246.695  228.068  215.822    6.116   2.147  -1.234  H5   RD8  37  
RD8  H6   H6   H  0  1  N  N  N  245.871  229.572  215.286    6.226   2.284   0.537  H6   RD8  38  
RD8  H7   H7   H  0  1  N  N  N  243.896  227.983  217.809    8.343   1.076   0.500  H7   RD8  39  
RD8  H8   H8   H  0  1  N  N  N  245.327  229.028  217.513    8.233   0.938  -1.271  H8   RD8  40  
RD8  H9   H9   H  0  1  N  N  N  244.857  231.581  216.815    8.839  -1.452  -2.352  H9   RD8  41  
RD8  H10  H10  H  0  1  N  N  N  246.536  224.666  210.215   -0.270   2.543  -1.368  H10  RD8  42  
RD8  H11  H11  H  0  1  N  N  N  246.708  223.903  207.875   -2.707   2.275  -1.196  H11  RD8  43  
RD8  H12  H12  H  0  1  N  N  N  245.674  226.793  204.397   -4.441  -0.317   2.250  H12  RD8  44  
RD8  H13  H13  H  0  1  N  N  N  244.618  225.438  204.921   -4.411  -1.428   0.845  H13  RD8  45  
RD8  H14  H14  H  0  1  N  N  N  246.016  225.560  202.534   -6.674   0.113   1.865  H14  RD8  46  
RD8  H15  H15  H  0  1  N  N  N  244.672  223.770  202.268   -6.305  -1.594  -0.650  H15  RD8  47  
RD8  H16  H16  H  0  1  N  N  N  245.745  222.805  203.338   -6.815  -2.195   0.946  H16  RD8  48  
RD8  H17  H17  H  0  1  N  N  N  241.755  221.497  205.579  -10.662  -0.562  -0.662  H17  RD8  49  
RD8  H18  H18  H  0  1  N  N  N  242.685  222.689  206.548  -10.606  -1.670  -2.054  H18  RD8  50  
RD8  H19  H19  H  0  1  N  N  N  241.482  223.256  205.340  -11.117  -2.270  -0.458  H19  RD8  51  
RD8  H20  H20  H  0  1  N  N  N  246.158  227.920  206.528   -2.175  -0.750   1.781  H20  RD8  52  
RD8  H21  H21  H  0  1  N  N  N  243.847  228.190  215.210    6.244  -0.145   0.615  H21  RD8  53  
RD8  H23  H23  H  0  1  N  N  N  242.747  232.930  216.487    9.800  -3.578  -1.271  H23  RD8  54  
RD8  H24  H24  H  0  1  N  N  N  243.948  224.524  204.839   -8.580  -0.133   0.165  H24  RD8  55  
#   #
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
RD8  C24  C23  SING  N  N   1  
RD8  C24  N25  SING  N  N   2  
RD8  C23  O29  SING  N  N   3  
RD8  C23  C22  SING  N  N   4  
RD8  O29  C30  SING  N  N   5  
RD8  O28  C26  DOUB  N  N   6  
RD8  N25  C26  SING  N  N   7  
RD8  C26  C27  SING  N  N   8  
RD8  C22  N21  SING  N  N   9  
RD8  C30  N21  SING  N  N  10  
RD8  C30  O31  DOUB  N  N  11  
RD8  N21  C20  SING  N  N  12  
RD8  C20  C32  DOUB  Y  N  13  
RD8  C20  C19  SING  Y  N  14  
RD8  C32  C02  SING  Y  N  15  
RD8  C19  C18  DOUB  Y  N  16  
RD8  C02  F01  SING  N  N  17  
RD8  C02  C03  DOUB  Y  N  18  
RD8  C18  C03  SING  Y  N  19  
RD8  C03  C04  SING  N  N  20  
RD8  C04  C07  DOUB  Y  N  21  
RD8  C04  C05  SING  Y  N  22  
RD8  C07  C08  SING  Y  N  23  
RD8  C05  C06  DOUB  Y  N  24  
RD8  C08  C09  DOUB  Y  N  25  
RD8  C06  C09  SING  Y  N  26  
RD8  C09  C10  SING  N  N  27  
RD8  C10  N11  SING  N  N  28  
RD8  N11  C12  SING  N  N  29  
RD8  N15  N16  SING  Y  N  30  
RD8  N15  C14  SING  Y  N  31  
RD8  N16  N17  DOUB  Y  N  32  
RD8  C14  C13  DOUB  Y  N  33  
RD8  N17  C13  SING  Y  N  34  
RD8  C13  C12  SING  N  N  35  
RD8  C05  H1   SING  N  N  36  
RD8  C06  H2   SING  N  N  37  
RD8  C07  H3   SING  N  N  38  
RD8  C08  H4   SING  N  N  39  
RD8  C10  H5   SING  N  N  40  
RD8  C10  H6   SING  N  N  41  
RD8  C12  H7   SING  N  N  42  
RD8  C12  H8   SING  N  N  43  
RD8  C14  H9   SING  N  N  44  
RD8  C18  H10  SING  N  N  45  
RD8  C19  H11  SING  N  N  46  
RD8  C22  H12  SING  N  N  47  
RD8  C22  H13  SING  N  N  48  
RD8  C23  H14  SING  N  N  49  
RD8  C24  H15  SING  N  N  50  
RD8  C24  H16  SING  N  N  51  
RD8  C27  H17  SING  N  N  52  
RD8  C27  H18  SING  N  N  53  
RD8  C27  H19  SING  N  N  54  
RD8  C32  H20  SING  N  N  55  
RD8  N11  H21  SING  N  N  56  
RD8  N15  H23  SING  N  N  57  
RD8  N25  H24  SING  N  N  58  
#   #
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
RD8  SMILES            ACDLabs               12.01  "c3(F)c(c1ccc(cc1)CNCc2cnnn2)ccc(c3)N4CC(OC4=O)CNC(C)=O"  
RD8  InChI             InChI                 1.03   "InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1"  
RD8  InChIKey          InChI                 1.03   BTTNOGHPGJANSW-IBGZPJMESA-N  
RD8  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CNCc4c[nH]nn4)cc3"  
RD8  SMILES            CACTVS                3.385  "CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CNCc4c[nH]nn4)cc3"  
RD8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)c3ccc(cc3)CNCc4c[nH]nn4"  
RD8  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)c3ccc(cc3)CNCc4c[nH]nn4"  
#   #
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
RD8  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-({(5S)-3-[2-fluoro-4'-({[(1H-1,2,3-triazol-4-yl)methyl]amino}methyl)[1,1'-biphenyl]-4-yl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide"  
RD8  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[[(5~{S})-3-[3-fluoranyl-4-[4-[(1~{H}-1,2,3-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]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
RD8  "Create component"  2020-04-29  RCSB  
RD8  "Initial release"   2020-06-03  RCSB  
RD8  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RD8
_pdbx_chem_comp_synonyms.name        RX-1741
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
