data_KO5
#

_chem_comp.id                                   KO5
_chem_comp.name                                 
;(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih
ydro-1,4-benzoxazine-2-carboxylic acid
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H33 F N2 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ONO-2770372
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       564.601
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KO5
_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       6RZ9
_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
KO5  C4   C1   C  0  1  N  N  N  -18.624  18.786  -19.852    7.862  -0.892  -0.152  C4   KO5   1  
KO5  C14  C2   C  0  1  Y  N  N  -25.430  13.661  -19.908   -0.510  -0.707  -0.326  C14  KO5   2  
KO5  C5   C3   C  0  1  N  N  N  -17.629  17.946  -19.064    9.101  -0.193   0.409  C5   KO5   3  
KO5  C6   C4   C  0  1  N  N  N  -16.487  18.774  -18.497   10.357  -0.942  -0.042  C6   KO5   4  
KO5  C11  C5   C  0  1  Y  N  N  -22.893  16.775  -17.984    3.322  -2.686  -0.261  C11  KO5   5  
KO5  C7   C6   C  0  1  N  N  N  -15.641  19.455  -19.557   11.578  -0.253   0.511  C7   KO5   6  
KO5  C8   C7   C  0  1  Y  N  N  -20.799  17.626  -19.602    5.522  -1.038   0.152  C8   KO5   7  
KO5  C9   C8   C  0  1  Y  N  N  -20.915  18.064  -18.279    5.655  -2.423   0.214  C9   KO5   8  
KO5  C10  C9   C  0  1  Y  N  N  -21.956  17.643  -17.488    4.561  -3.239   0.002  C10  KO5   9  
KO5  C12  C10  C  0  1  Y  N  N  -22.798  16.311  -19.283    3.178  -1.307  -0.320  C12  KO5  10  
KO5  C13  C11  C  0  1  N  N  N  -24.789  14.790  -19.170    0.806  -1.344  -0.125  C13  KO5  11  
KO5  N1   N1   N  0  1  N  N  N  -19.753  18.017  -20.404    6.653  -0.247   0.379  N1   KO5  12  
KO5  N2   N2   N  0  1  N  N  N  -23.759  15.406  -19.803    1.922  -0.746  -0.586  N2   KO5  13  
KO5  C3   C12  C  0  1  N  N  N  -19.687  17.623  -21.814    6.499   1.108  -0.163  C3   KO5  14  
KO5  C1   C13  C  0  1  N  N  S  -21.053  17.151  -22.307    5.167   1.682   0.328  C1   KO5  15  
KO5  C15  C14  C  0  1  Y  N  N  -25.018  13.282  -21.181   -0.601   0.514  -1.000  C15  KO5  16  
KO5  C16  C15  C  0  1  Y  N  N  -25.621  12.226  -21.836   -1.831   1.103  -1.191  C16  KO5  17  
KO5  C17  C16  C  0  1  Y  N  N  -26.653  11.532  -21.222   -2.981   0.484  -0.715  C17  KO5  18  
KO5  C18  C17  C  0  1  N  N  N  -26.742  10.046  -23.114   -5.332   0.379  -0.389  C18  KO5  19  
KO5  C19  C18  C  0  1  N  N  N  -27.663   8.974  -23.634   -6.596   1.184  -0.696  C19  KO5  20  
KO5  C2   C19  C  0  1  N  N  N  -20.983  16.502  -23.686    5.012   3.100  -0.159  C2   KO5  21  
KO5  C20  C20  C  0  1  N  N  N  -27.923   7.889  -22.611   -7.818   0.446  -0.144  C20  KO5  22  
KO5  C21  C21  C  0  1  N  N  N  -29.003   6.893  -22.998   -9.082   1.251  -0.451  C21  KO5  23  
KO5  C22  C22  C  0  1  Y  N  N  -29.504   6.093  -21.810  -10.285   0.524   0.092  C22  KO5  24  
KO5  C23  C23  C  0  1  Y  N  N  -28.895   4.889  -21.467  -11.016  -0.312  -0.729  C23  KO5  25  
KO5  C24  C24  C  0  1  Y  N  N  -29.359   4.193  -20.380  -12.121  -0.980  -0.229  C24  KO5  26  
KO5  C25  C25  C  0  1  Y  N  N  -30.392   4.636  -19.601  -12.493  -0.809   1.093  C25  KO5  27  
KO5  C26  C26  C  0  1  Y  N  N  -30.995   5.834  -19.937  -11.760   0.029   1.913  C26  KO5  28  
KO5  C27  C27  C  0  1  Y  N  N  -30.568   6.572  -21.029  -10.654   0.691   1.415  C27  KO5  29  
KO5  C28  C28  C  0  1  Y  N  N  -27.073  11.897  -19.952   -2.895  -0.730  -0.044  C28  KO5  30  
KO5  C29  C29  C  0  1  Y  N  N  -26.462  12.952  -19.305   -1.669  -1.325   0.151  C29  KO5  31  
KO5  C30  C30  C  0  1  Y  N  N  -21.748  16.733  -20.101    4.280  -0.480  -0.115  C30  KO5  32  
KO5  C31  C31  C  0  1  N  N  N  -31.259   7.876  -21.351   -9.852   1.598   2.311  C31  KO5  33  
KO5  F1   F1   F  0  1  N  N  N  -28.762   3.015  -20.058  -12.837  -1.798  -1.032  F1   KO5  34  
KO5  O1   O1   O  0  1  N  N  N  -20.967  17.199  -24.672    4.131   3.379  -0.938  O1   KO5  35  
KO5  O2   O2   O  0  1  N  N  N  -20.937  15.299  -23.781    5.853   4.053   0.273  O2   KO5  36  
KO5  O3   O3   O  0  1  N  N  N  -15.541  20.697  -19.525   12.801  -0.738   0.243  O3   KO5  37  
KO5  O4   O4   O  0  1  N  N  N  -15.088  18.739  -20.415   11.457   0.735   1.195  O4   KO5  38  
KO5  O5   O5   O  0  1  N  N  N  -25.173  15.080  -18.043    0.882  -2.409   0.457  O5   KO5  39  
KO5  O6   O6   O  0  1  N  N  N  -27.266  10.485  -21.856   -4.192   1.068  -0.904  O6   KO5  40  
KO5  O7   O7   O  0  1  N  N  N  -21.682  16.264  -21.386    4.110   0.869  -0.195  O7   KO5  41  
KO5  H1   H1   H  0  1  N  N  N  -18.089  19.263  -20.687    7.864  -0.820  -1.239  H1   KO5  42  
KO5  H2   H2   H  0  1  N  N  N  -19.027  19.561  -19.184    7.872  -1.942   0.143  H2   KO5  43  
KO5  H3   H3   H  0  1  N  N  N  -18.159  17.460  -18.232    9.138   0.832   0.041  H3   KO5  44  
KO5  H4   H4   H  0  1  N  N  N  -17.210  17.178  -19.731    9.054  -0.187   1.498  H4   KO5  45  
KO5  H5   H5   H  0  1  N  N  N  -15.837  18.111  -17.907   10.321  -1.967   0.327  H5   KO5  46  
KO5  H6   H6   H  0  1  N  N  N  -16.912  19.549  -17.842   10.405  -0.949  -1.131  H6   KO5  47  
KO5  H7   H7   H  0  1  N  N  N  -23.710  16.451  -17.357    2.468  -3.326  -0.425  H7   KO5  48  
KO5  H8   H8   H  0  1  N  N  N  -20.177  18.741  -17.874    6.618  -2.861   0.428  H8   KO5  49  
KO5  H9   H9   H  0  1  N  N  N  -22.036  17.998  -16.471    4.675  -4.312   0.042  H9   KO5  50  
KO5  H10  H10  H  0  1  N  N  N  -23.664  15.191  -20.775    1.856   0.072  -1.102  H10  KO5  51  
KO5  H11  H11  H  0  1  N  N  N  -18.960  16.805  -21.927    7.318   1.737   0.185  H11  KO5  52  
KO5  H12  H12  H  0  1  N  N  N  -19.364  18.486  -22.415    6.505   1.068  -1.253  H12  KO5  53  
KO5  H13  H13  H  0  1  N  N  N  -21.684  18.046  -22.406    5.135   1.660   1.417  H13  KO5  54  
KO5  H14  H14  H  0  1  N  N  N  -24.216  13.820  -21.664    0.292   0.995  -1.370  H14  KO5  55  
KO5  H15  H15  H  0  1  N  N  N  -25.290  11.941  -22.824   -1.902   2.046  -1.712  H15  KO5  56  
KO5  H16  H16  H  0  1  N  N  N  -25.729   9.639  -22.978   -5.229   0.262   0.690  H16  KO5  57  
KO5  H17  H17  H  0  1  N  N  N  -26.707  10.888  -23.821   -5.405  -0.603  -0.855  H17  KO5  58  
KO5  H18  H18  H  0  1  N  N  N  -28.622   9.436  -23.910   -6.524   2.167  -0.229  H18  KO5  59  
KO5  H19  H19  H  0  1  N  N  N  -27.206   8.518  -24.524   -6.700   1.301  -1.775  H19  KO5  60  
KO5  H20  H20  H  0  1  N  N  N  -26.986   7.334  -22.455   -7.890  -0.536  -0.611  H20  KO5  61  
KO5  H21  H21  H  0  1  N  N  N  -28.224   8.372  -21.670   -7.715   0.329   0.935  H21  KO5  62  
KO5  H22  H22  H  0  1  N  N  N  -29.849   7.442  -23.436   -9.010   2.234   0.015  H22  KO5  63  
KO5  H23  H23  H  0  1  N  N  N  -28.591   6.197  -23.744   -9.185   1.368  -1.530  H23  KO5  64  
KO5  H24  H24  H  0  1  N  N  N  -28.069   4.508  -22.049  -10.725  -0.445  -1.761  H24  KO5  65  
KO5  H25  H25  H  0  1  N  N  N  -30.727   4.066  -18.747  -13.355  -1.329   1.484  H25  KO5  66  
KO5  H26  H26  H  0  1  N  N  N  -31.814   6.201  -19.337  -12.050   0.163   2.945  H26  KO5  67  
KO5  H27  H27  H  0  1  N  N  N  -27.875  11.358  -19.471   -3.791  -1.207   0.325  H27  KO5  68  
KO5  H28  H28  H  0  1  N  N  N  -26.791  13.231  -18.315   -1.603  -2.271   0.669  H28  KO5  69  
KO5  H29  H29  H  0  1  N  N  N  -32.100   7.687  -22.035  -10.257   2.609   2.261  H29  KO5  70  
KO5  H30  H30  H  0  1  N  N  N  -31.636   8.330  -20.423   -9.906   1.236   3.338  H30  KO5  71  
KO5  H31  H31  H  0  1  N  N  N  -30.544   8.561  -21.830   -8.812   1.607   1.984  H31  KO5  72  
KO5  H32  H32  H  0  1  N  N  N  -20.891  15.055  -24.698    5.714   4.948  -0.067  H32  KO5  73  
KO5  H33  H33  H  0  1  N  N  N  -14.991  20.989  -20.242   13.554  -0.262   0.619  H33  KO5  74  
#   #
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
KO5  O1   C2   DOUB  N  N   1  
KO5  O2   C2   SING  N  N   2  
KO5  C2   C1   SING  N  N   3  
KO5  C19  C18  SING  N  N   4  
KO5  C19  C20  SING  N  N   5  
KO5  C18  O6   SING  N  N   6  
KO5  C21  C20  SING  N  N   7  
KO5  C21  C22  SING  N  N   8  
KO5  C1   C3   SING  N  N   9  
KO5  C1   O7   SING  N  N  10  
KO5  O6   C17  SING  N  N  11  
KO5  C16  C17  DOUB  Y  N  12  
KO5  C16  C15  SING  Y  N  13  
KO5  C3   N1   SING  N  N  14  
KO5  C22  C23  DOUB  Y  N  15  
KO5  C22  C27  SING  Y  N  16  
KO5  C23  C24  SING  Y  N  17  
KO5  O7   C30  SING  N  N  18  
KO5  C31  C27  SING  N  N  19  
KO5  C17  C28  SING  Y  N  20  
KO5  C15  C14  DOUB  Y  N  21  
KO5  C27  C26  DOUB  Y  N  22  
KO5  O4   C7   DOUB  N  N  23  
KO5  N1   C4   SING  N  N  24  
KO5  N1   C8   SING  N  N  25  
KO5  C24  F1   SING  N  N  26  
KO5  C24  C25  DOUB  Y  N  27  
KO5  C30  C8   DOUB  Y  N  28  
KO5  C30  C12  SING  Y  N  29  
KO5  C28  C29  DOUB  Y  N  30  
KO5  C26  C25  SING  Y  N  31  
KO5  C14  C29  SING  Y  N  32  
KO5  C14  C13  SING  N  N  33  
KO5  C4   C5   SING  N  N  34  
KO5  N2   C12  SING  N  N  35  
KO5  N2   C13  SING  N  N  36  
KO5  C8   C9   SING  Y  N  37  
KO5  C7   O3   SING  N  N  38  
KO5  C7   C6   SING  N  N  39  
KO5  C12  C11  DOUB  Y  N  40  
KO5  C13  O5   DOUB  N  N  41  
KO5  C5   C6   SING  N  N  42  
KO5  C9   C10  DOUB  Y  N  43  
KO5  C11  C10  SING  Y  N  44  
KO5  C4   H1   SING  N  N  45  
KO5  C4   H2   SING  N  N  46  
KO5  C5   H3   SING  N  N  47  
KO5  C5   H4   SING  N  N  48  
KO5  C6   H5   SING  N  N  49  
KO5  C6   H6   SING  N  N  50  
KO5  C11  H7   SING  N  N  51  
KO5  C9   H8   SING  N  N  52  
KO5  C10  H9   SING  N  N  53  
KO5  N2   H10  SING  N  N  54  
KO5  C3   H11  SING  N  N  55  
KO5  C3   H12  SING  N  N  56  
KO5  C1   H13  SING  N  N  57  
KO5  C15  H14  SING  N  N  58  
KO5  C16  H15  SING  N  N  59  
KO5  C18  H16  SING  N  N  60  
KO5  C18  H17  SING  N  N  61  
KO5  C19  H18  SING  N  N  62  
KO5  C19  H19  SING  N  N  63  
KO5  C20  H20  SING  N  N  64  
KO5  C20  H21  SING  N  N  65  
KO5  C21  H22  SING  N  N  66  
KO5  C21  H23  SING  N  N  67  
KO5  C23  H24  SING  N  N  68  
KO5  C25  H25  SING  N  N  69  
KO5  C26  H26  SING  N  N  70  
KO5  C28  H27  SING  N  N  71  
KO5  C29  H28  SING  N  N  72  
KO5  C31  H29  SING  N  N  73  
KO5  C31  H30  SING  N  N  74  
KO5  C31  H31  SING  N  N  75  
KO5  O2   H32  SING  N  N  76  
KO5  O3   H33  SING  N  N  77  
#   #
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
KO5  InChI             InChI                 1.03   "InChI=1S/C31H33FN2O7/c1-20-10-13-23(32)18-22(20)6-2-3-17-40-24-14-11-21(12-15-24)30(37)33-25-7-4-8-26-29(25)41-27(31(38)39)19-34(26)16-5-9-28(35)36/h4,7-8,10-15,18,27H,2-3,5-6,9,16-17,19H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t27-/m0/s1"  
KO5  InChIKey          InChI                 1.03   AXUGAYNPVSAVSA-MHZLTWQESA-N  
KO5  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[C@H](Oc34)C(O)=O"  
KO5  SMILES            CACTVS                3.385  "Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[CH](Oc34)C(O)=O"  
KO5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3O[C@@H](CN4CCCC(=O)O)C(=O)O)F"  
KO5  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(CN4CCCC(=O)O)C(=O)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          KO5
_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       "(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KO5  "Create component"  2019-06-13  EBI   
KO5  "Initial release"   2019-12-11  RCSB  
KO5  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KO5
_pdbx_chem_comp_synonyms.name        ONO-2770372
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
