data_K6Y
#

_chem_comp.id                                   K6Y
_chem_comp.name                                 "(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H22 F N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-02
_chem_comp.pdbx_modified_date                   2019-08-02
_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                       463.461
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K6Y
_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       6MYN
_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
K6Y  C4   C1   C  0  1  Y  N  N  13.174  46.281   -5.045  -5.461  -0.825   0.173  C4   K6Y   1  
K6Y  C14  C2   C  0  1  Y  N  N  19.022  42.111   -6.936   1.188   2.648  -0.240  C14  K6Y   2  
K6Y  C11  C3   C  0  1  Y  N  N  16.596  42.987   -5.803  -1.470   1.831   0.068  C11  K6Y   3  
K6Y  C7   C4   C  0  1  N  N  R  13.439  45.038   -4.202  -5.367   0.666   0.366  C7   K6Y   4  
K6Y  C8   C5   C  0  1  N  N  N  12.202  44.225   -3.994  -5.905   1.037   1.750  C8   K6Y   5  
K6Y  C9   C6   C  0  1  N  N  N  14.489  44.201   -4.800  -3.960   1.087   0.259  C9   K6Y   6  
K6Y  C10  C7   C  0  1  N  N  N  15.423  43.617   -5.263  -2.838   1.422   0.173  C10  K6Y   7  
K6Y  C12  C8   C  0  1  Y  N  N  16.743  42.905   -7.187  -0.472   0.893  -0.178  C12  K6Y   8  
K6Y  C13  C9   C  0  1  Y  N  N  17.935  42.453   -7.754   0.861   1.303  -0.279  C13  K6Y   9  
K6Y  C3   C10  C  0  1  Y  N  N  12.189  47.224   -4.697  -5.067  -1.558  -0.970  C3   K6Y  10  
K6Y  C1   C11  C  0  1  N  N  N  11.607  49.499   -5.819  -5.132  -4.058  -1.513  C1   K6Y  11  
K6Y  C15  C12  C  0  1  Y  N  N  18.882  42.170   -5.553   0.191   3.574   0.059  C15  K6Y  12  
K6Y  C16  C13  C  0  1  Y  N  N  17.681  42.571   -5.022  -1.121   3.178   0.211  C16  K6Y  13  
K6Y  C18  C14  C  0  1  N  N  N  20.350  41.660   -7.517   2.521   3.208  -0.628  C18  K6Y  14  
K6Y  C19  C15  C  0  1  N  N  N  20.762  42.555   -8.724   3.242   2.474  -1.749  C19  K6Y  15  
K6Y  C2   C16  C  0  1  Y  N  N  12.272  48.188   -5.627  -5.353  -2.843  -0.650  C2   K6Y  16  
K6Y  C20  C17  C  0  1  N  N  N  20.216  41.504   -9.698   3.970   1.633  -0.702  C20  K6Y  17  
K6Y  C21  C18  C  0  1  N  N  N  20.157  40.516   -8.562   3.686   2.768   0.270  C21  K6Y  18  
K6Y  C23  C19  C  0  1  Y  N  N  17.877  42.348   -9.235   1.897   0.240  -0.287  C23  K6Y  19  
K6Y  C25  C20  C  0  1  Y  N  N  17.008  42.488  -11.218   2.785  -1.726  -0.058  C25  K6Y  20  
K6Y  C26  C21  C  0  1  Y  N  N  18.261  41.912  -11.400   3.836  -0.791  -0.058  C26  K6Y  21  
K6Y  C27  C22  C  0  1  N  N  N  19.027  41.345  -12.523   5.270  -1.072   0.117  C27  K6Y  22  
K6Y  C30  C23  C  0  1  N  N  N  19.250  41.216  -14.938   7.298  -1.063   1.468  C30  K6Y  23  
K6Y  C31  C24  C  0  1  N  N  N  16.068  42.933  -12.263   2.923  -3.187   0.128  C31  K6Y  24  
K6Y  F17  F1   F  0  1  N  N  N  17.504  42.491   -3.683  -2.072   4.094   0.499  F17  K6Y  25  
K6Y  N22  N1   N  0  1  Y  N  N  18.839  41.869  -10.098   3.243   0.426  -0.318  N22  K6Y  26  
K6Y  N24  N2   N  0  1  Y  N  N  16.785  42.740   -9.867   1.637  -1.050  -0.189  N24  K6Y  27  
K6Y  N29  N3   N  0  1  N  N  N  18.580  41.668  -13.731   5.850  -0.892   1.320  N29  K6Y  28  
K6Y  N33  N4   N  0  1  N  N  N  15.028  43.661  -11.866   1.826  -3.967   0.179  N33  K6Y  29  
K6Y  N5   N5   N  0  1  Y  N  N  13.811  46.636   -6.130  -5.917  -1.695   1.028  N5   K6Y  30  
K6Y  O28  O1   O  0  1  N  N  N  20.006  40.610  -12.354   5.931  -1.468  -0.824  O28  K6Y  31  
K6Y  O32  O2   O  0  1  N  N  N  16.256  42.622  -13.451   4.027  -3.684   0.236  O32  K6Y  32  
K6Y  O34  O3   O  0  1  N  N  N  13.701  45.420   -2.879  -6.139   1.326  -0.638  O34  K6Y  33  
K6Y  O6   O4   O  0  1  Y  N  N  13.227  47.872   -6.517  -5.870  -2.820   0.586  O6   K6Y  34  
K6Y  H1   H1   H  0  1  N  N  N  12.441  43.342   -3.383  -5.316   0.533   2.516  H1   K6Y  35  
K6Y  H2   H2   H  0  1  N  N  N  11.446  44.834   -3.478  -5.837   2.115   1.889  H2   K6Y  36  
K6Y  H3   H3   H  0  1  N  N  N  11.809  43.900   -4.969  -6.947   0.725   1.829  H3   K6Y  37  
K6Y  H4   H4   H  0  1  N  N  N  15.924  43.195   -7.828  -0.727  -0.150  -0.290  H4   K6Y  38  
K6Y  H5   H5   H  0  1  N  N  N  11.510  47.181   -3.859  -4.637  -1.181  -1.886  H5   K6Y  39  
K6Y  H6   H6   H  0  1  N  N  N  12.035  50.003   -6.698  -4.138  -4.462  -1.324  H6   K6Y  40  
K6Y  H7   H7   H  0  1  N  N  N  10.529  49.344   -5.974  -5.882  -4.813  -1.276  H7   K6Y  41  
K6Y  H8   H8   H  0  1  N  N  N  11.763  50.123   -4.927  -5.218  -3.779  -2.563  H8   K6Y  42  
K6Y  H9   H9   H  0  1  N  N  N  19.706  41.904   -4.907   0.449   4.616   0.172  H9   K6Y  43  
K6Y  H10  H10  H  0  1  N  N  N  21.150  41.481   -6.783   2.487   4.287  -0.780  H10  K6Y  44  
K6Y  H11  H11  H  0  1  N  N  N  21.846  42.723   -8.808   2.573   1.890  -2.381  H11  K6Y  45  
K6Y  H12  H12  H  0  1  N  N  N  20.237  43.521   -8.766   3.907   3.117  -2.326  H12  K6Y  46  
K6Y  H13  H13  H  0  1  N  N  N  20.898  41.236  -10.519   5.028   1.467  -0.910  H13  K6Y  47  
K6Y  H14  H14  H  0  1  N  N  N  19.193  39.994   -8.477   4.487   3.506   0.321  H14  K6Y  48  
K6Y  H15  H15  H  0  1  N  N  N  20.974  39.779   -8.571   3.363   2.426   1.253  H15  K6Y  49  
K6Y  H16  H16  H  0  1  N  N  N  18.714  41.597  -15.820   7.815  -0.357   0.818  H16  K6Y  50  
K6Y  H17  H17  H  0  1  N  N  N  20.284  41.592  -14.946   7.581  -0.878   2.504  H17  K6Y  51  
K6Y  H18  H18  H  0  1  N  N  N  19.260  40.116  -14.962   7.574  -2.081   1.193  H18  K6Y  52  
K6Y  H19  H19  H  0  1  N  N  N  17.761  42.237  -13.812   5.310  -0.650   2.088  H19  K6Y  53  
K6Y  H20  H20  H  0  1  N  N  N  14.358  43.982  -12.535   0.944  -3.571   0.093  H20  K6Y  54  
K6Y  H21  H21  H  0  1  N  N  N  14.917  43.888  -10.898   1.917  -4.925   0.301  H21  K6Y  55  
K6Y  H22  H22  H  0  1  N  N  N  13.866  44.647   -2.352  -5.853   1.137  -1.542  H22  K6Y  56  
#   #
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
K6Y  C30  N29  SING  N  N   1  
K6Y  N29  C27  SING  N  N   2  
K6Y  O32  C31  DOUB  N  N   3  
K6Y  C27  O28  DOUB  N  N   4  
K6Y  C27  C26  SING  N  N   5  
K6Y  C31  N33  SING  N  N   6  
K6Y  C31  C25  SING  N  N   7  
K6Y  C26  C25  DOUB  Y  N   8  
K6Y  C26  N22  SING  Y  N   9  
K6Y  C25  N24  SING  Y  N  10  
K6Y  N22  C20  SING  N  N  11  
K6Y  N22  C23  SING  Y  N  12  
K6Y  N24  C23  DOUB  Y  N  13  
K6Y  C20  C19  SING  N  N  14  
K6Y  C20  C21  SING  N  N  15  
K6Y  C23  C13  SING  N  N  16  
K6Y  C19  C18  SING  N  N  17  
K6Y  C21  C18  SING  N  N  18  
K6Y  C13  C12  DOUB  Y  N  19  
K6Y  C13  C14  SING  Y  N  20  
K6Y  C18  C14  SING  N  N  21  
K6Y  C12  C11  SING  Y  N  22  
K6Y  C14  C15  DOUB  Y  N  23  
K6Y  O6   N5   SING  Y  N  24  
K6Y  O6   C2   SING  Y  N  25  
K6Y  N5   C4   DOUB  Y  N  26  
K6Y  C1   C2   SING  N  N  27  
K6Y  C11  C10  SING  N  N  28  
K6Y  C11  C16  DOUB  Y  N  29  
K6Y  C2   C3   DOUB  Y  N  30  
K6Y  C15  C16  SING  Y  N  31  
K6Y  C10  C9   TRIP  N  N  32  
K6Y  C4   C3   SING  Y  N  33  
K6Y  C4   C7   SING  N  N  34  
K6Y  C16  F17  SING  N  N  35  
K6Y  C9   C7   SING  N  N  36  
K6Y  C7   C8   SING  N  N  37  
K6Y  C7   O34  SING  N  N  38  
K6Y  C8   H1   SING  N  N  39  
K6Y  C8   H2   SING  N  N  40  
K6Y  C8   H3   SING  N  N  41  
K6Y  C12  H4   SING  N  N  42  
K6Y  C3   H5   SING  N  N  43  
K6Y  C1   H6   SING  N  N  44  
K6Y  C1   H7   SING  N  N  45  
K6Y  C1   H8   SING  N  N  46  
K6Y  C15  H9   SING  N  N  47  
K6Y  C18  H10  SING  N  N  48  
K6Y  C19  H11  SING  N  N  49  
K6Y  C19  H12  SING  N  N  50  
K6Y  C20  H13  SING  N  N  51  
K6Y  C21  H14  SING  N  N  52  
K6Y  C21  H15  SING  N  N  53  
K6Y  C30  H16  SING  N  N  54  
K6Y  C30  H17  SING  N  N  55  
K6Y  C30  H18  SING  N  N  56  
K6Y  N29  H19  SING  N  N  57  
K6Y  N33  H20  SING  N  N  58  
K6Y  N33  H21  SING  N  N  59  
K6Y  O34  H22  SING  N  N  60  
#   #
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
K6Y  SMILES            ACDLabs               12.01  "c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F"  
K6Y  InChI             InChI                 1.03   "InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1"  
K6Y  InChIKey          InChI                 1.03   GFVXWRXUSFUWQS-QWJLCTJOSA-N  
K6Y  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5"  
K6Y  SMILES            CACTVS                3.385  "CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5"  
K6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O"  
K6Y  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O"  
#   #
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
K6Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide"  
K6Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "9-fluoranyl-~{N}3-methyl-10-[(3~{R})-3-(5-methyl-1,2-oxazol-3-yl)-3-oxidanyl-but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K6Y  "Create component"  2018-11-02  RCSB  
K6Y  "Initial release"   2019-08-07  RCSB  
##
