data_NYO
#

_chem_comp.id                                   NYO
_chem_comp.name                                 "(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H30 N6 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-09
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       506.554
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NYO
_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       7LMO
_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
NYO  C4   C1   C  0  1  Y  N  N  -0.806  -20.760  35.794   -7.016  -0.678  -0.101  C4   NYO   1  
NYO  C5   C2   C  0  1  Y  N  N  -0.608  -19.758  34.854   -6.307  -1.878  -0.018  C5   NYO   2  
NYO  C6   C3   C  0  1  Y  N  N  -1.620  -18.874  34.535   -4.958  -1.869   0.184  C6   NYO   3  
NYO  N1   N1   N  0  1  N  N  N  -6.909  -16.387  37.093    1.410   0.946  -0.268  N1   NYO   4  
NYO  N3   N2   N  0  1  Y  N  N  -8.502  -17.499  45.691   10.311  -1.263   0.259  N3   NYO   5  
NYO  C2   C4   C  0  1  N  N  N   1.593  -21.404  35.720   -9.092  -1.984  -0.431  C2   NYO   6  
NYO  O4   O1   O  0  1  N  N  N  -6.333  -19.536  37.101   -2.451   2.859   0.632  O4   NYO   7  
NYO  C9   C5   C  0  1  N  N  N  -5.348  -19.351  36.419   -3.003   1.777   0.534  C9   NYO   8  
NYO  O    O2   O  0  1  N  N  N  -4.261  -20.163  36.677   -4.330   1.736   0.335  O    NYO   9  
NYO  C8   C6   C  0  1  Y  N  N  -3.060  -19.982  36.054   -4.989   0.563   0.220  C8   NYO  10  
NYO  C25  C7   C  0  1  Y  N  N  -2.060  -20.858  36.398   -6.359   0.538   0.015  C25  NYO  11  
NYO  N    N3   N  0  1  N  N  N   0.243  -21.604  36.183   -8.392  -0.702  -0.308  N    NYO  12  
NYO  C3   C8   C  0  1  N  N  N   1.884  -22.176  34.496   -9.550  -2.450   0.953  C3   NYO  13  
NYO  C1   C9   C  0  1  N  N  N   0.042  -22.654  37.201   -9.141   0.553  -0.402  C1   NYO  14  
NYO  C    C10  C  0  1  N  N  N  -0.782  -23.678  36.574   -9.188   1.011  -1.861  C    NYO  15  
NYO  C10  C11  C  0  1  N  N  N  -5.204  -18.310  35.405   -2.233   0.601   0.638  C10  NYO  16  
NYO  C23  C12  C  0  1  N  N  N  -4.006  -18.100  34.783   -2.833  -0.613   0.525  C23  NYO  17  
NYO  C24  C13  C  0  1  N  N  N  -3.792  -17.012  33.776   -2.031  -1.885   0.621  C24  NYO  18  
NYO  C7   C14  C  0  1  Y  N  N  -2.877  -18.971  35.120   -4.280  -0.651   0.308  C7   NYO  19  
NYO  C11  C15  C  0  1  N  N  N  -6.496  -17.639  34.986   -0.745   0.690   0.861  C11  NYO  20  
NYO  C12  C16  C  0  1  N  N  N  -6.769  -16.290  35.640   -0.036   0.859  -0.485  C12  NYO  21  
NYO  C22  C17  C  0  1  N  N  N  -6.106  -15.685  38.010    2.073   2.090  -0.054  C22  NYO  22  
NYO  O2   O3   O  0  1  N  N  N  -5.209  -14.899  37.738    1.542   3.183  -0.022  O2   NYO  23  
NYO  N5   N4   N  0  1  N  N  N  -6.547  -15.984  39.229    3.396   1.892   0.122  N5   NYO  24  
NYO  C14  C18  C  0  1  N  N  R  -7.671  -16.909  39.229    3.606   0.452   0.007  C14  NYO  25  
NYO  C13  C19  C  0  1  N  N  N  -7.898  -17.094  37.748    2.241  -0.120  -0.253  C13  NYO  26  
NYO  O3   O4   O  0  1  N  N  N  -8.780  -17.766  37.240    1.949  -1.286  -0.414  O3   NYO  27  
NYO  C21  C20  C  0  1  N  N  N  -8.912  -16.352  39.955    4.233  -0.136   1.284  C21  NYO  28  
NYO  C20  C21  C  0  1  N  N  N  -8.752  -16.804  41.393    5.746   0.057   1.002  C20  NYO  29  
NYO  N2   N5   N  0  1  N  N  N  -7.845  -17.948  41.299    5.895  -0.167  -0.449  N2   NYO  30  
NYO  C15  C22  C  0  1  N  N  N  -7.366  -18.221  39.953    4.600   0.097  -1.101  C15  NYO  31  
NYO  C16  C23  C  0  1  N  N  N  -7.386  -18.683  42.312    7.026  -0.549  -1.073  C16  NYO  32  
NYO  O1   O5   O  0  1  N  N  N  -6.621  -19.637  42.110    7.032  -0.703  -2.280  O1   NYO  33  
NYO  C17  C24  C  0  1  Y  N  N  -7.758  -18.291  43.706    8.255  -0.781  -0.295  C17  NYO  34  
NYO  N4   N6   N  0  1  Y  N  N  -7.214  -19.025  44.734    8.389  -0.653   1.050  N4   NYO  35  
NYO  C19  C25  C  0  1  Y  N  N  -7.688  -18.519  45.894    9.616  -0.936   1.380  C19  NYO  36  
NYO  C18  C26  C  0  1  Y  N  N  -8.540  -17.352  44.328    9.464  -1.168  -0.793  C18  NYO  37  
NYO  H1   H1   H  0  1  N  N  N   0.351  -19.668  34.365   -6.830  -2.818  -0.113  H1   NYO  38  
NYO  H2   H2   H  0  1  N  N  N  -1.431  -18.091  33.816   -4.415  -2.800   0.248  H2   NYO  39  
NYO  H3   H3   H  0  1  N  N  N  -8.983  -16.955  46.378   11.246  -1.516   0.220  H3   NYO  40  
NYO  H4   H4   H  0  1  N  N  N   2.289  -21.719  36.511   -9.960  -1.863  -1.079  H4   NYO  41  
NYO  H5   H5   H  0  1  N  N  N   1.740  -20.335  35.507   -8.419  -2.726  -0.860  H5   NYO  42  
NYO  H6   H6   H  0  1  N  N  N  -2.244  -21.624  37.137   -6.913   1.462  -0.055  H6   NYO  43  
NYO  H7   H7   H  0  1  N  N  N   2.922  -21.991  34.183  -10.070  -3.403   0.861  H7   NYO  44  
NYO  H8   H8   H  0  1  N  N  N   1.748  -23.249  34.698   -8.681  -2.571   1.601  H8   NYO  45  
NYO  H9   H9   H  0  1  N  N  N   1.198  -21.864  33.694  -10.223  -1.708   1.382  H9   NYO  46  
NYO  H10  H10  H  0  1  N  N  N   1.010  -23.078  37.507  -10.157   0.399  -0.037  H10  NYO  47  
NYO  H11  H11  H  0  1  N  N  N  -0.471  -22.238  38.081   -8.650   1.316   0.202  H11  NYO  48  
NYO  H12  H12  H  0  1  N  N  N  -0.966  -24.492  37.291   -9.680   0.248  -2.465  H12  NYO  49  
NYO  H13  H13  H  0  1  N  N  N  -1.742  -23.238  36.265   -9.745   1.945  -1.931  H13  NYO  50  
NYO  H14  H14  H  0  1  N  N  N  -0.261  -24.078  35.691   -8.173   1.165  -2.227  H14  NYO  51  
NYO  H15  H15  H  0  1  N  N  N  -4.728  -16.452  33.636   -2.695  -2.742   0.506  H15  NYO  52  
NYO  H16  H16  H  0  1  N  N  N  -3.007  -16.330  34.135   -1.278  -1.900  -0.166  H16  NYO  53  
NYO  H17  H17  H  0  1  N  N  N  -3.483  -17.455  32.818   -1.541  -1.933   1.594  H17  NYO  54  
NYO  H18  H18  H  0  1  N  N  N  -6.464  -17.489  33.897   -0.523   1.546   1.498  H18  NYO  55  
NYO  H19  H19  H  0  1  N  N  N  -7.327  -18.314  35.238   -0.395  -0.223   1.343  H19  NYO  56  
NYO  H20  H20  H  0  1  N  N  N  -5.934  -15.612  35.411   -0.387   1.772  -0.967  H20  NYO  57  
NYO  H21  H21  H  0  1  N  N  N  -7.700  -15.878  35.223   -0.258   0.004  -1.122  H21  NYO  58  
NYO  H22  H22  H  0  1  N  N  N  -6.145  -15.609  40.065    4.070   2.569   0.290  H22  NYO  59  
NYO  H23  H23  H  0  1  N  N  N  -8.937  -15.254  39.894    3.925   0.427   2.166  H23  NYO  60  
NYO  H24  H24  H  0  1  N  N  N  -9.834  -16.764  39.519    3.986  -1.192   1.390  H24  NYO  61  
NYO  H25  H25  H  0  1  N  N  N  -8.313  -16.005  42.009    6.055   1.069   1.263  H25  NYO  62  
NYO  H26  H26  H  0  1  N  N  N  -9.720  -17.105  41.819    6.332  -0.673   1.561  H26  NYO  63  
NYO  H27  H27  H  0  1  N  N  N  -7.910  -19.063  39.499    4.263  -0.793  -1.633  H27  NYO  64  
NYO  H28  H28  H  0  1  N  N  N  -6.287  -18.437  39.950    4.697   0.932  -1.796  H28  NYO  65  
NYO  H30  H30  H  0  1  N  N  N  -7.432  -18.903  46.870   10.017  -0.915   2.382  H30  NYO  66  
NYO  H31  H31  H  0  1  N  N  N  -9.112  -16.595  43.812    9.702  -1.359  -1.829  H31  NYO  67  
#   #
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
NYO  C24  C23  SING  N  N   1  
NYO  C3   C2   SING  N  N   2  
NYO  C6   C5   DOUB  Y  N   3  
NYO  C6   C7   SING  Y  N   4  
NYO  C23  C7   SING  N  N   5  
NYO  C23  C10  DOUB  N  N   6  
NYO  C5   C4   SING  Y  N   7  
NYO  C11  C10  SING  N  N   8  
NYO  C11  C12  SING  N  N   9  
NYO  C7   C8   DOUB  Y  N  10  
NYO  C10  C9   SING  N  N  11  
NYO  C12  N1   SING  N  N  12  
NYO  C2   N    SING  N  N  13  
NYO  C4   N    SING  N  N  14  
NYO  C4   C25  DOUB  Y  N  15  
NYO  C8   C25  SING  Y  N  16  
NYO  C8   O    SING  N  N  17  
NYO  N    C1   SING  N  N  18  
NYO  C9   O    SING  N  N  19  
NYO  C9   O4   DOUB  N  N  20  
NYO  C    C1   SING  N  N  21  
NYO  N1   C13  SING  N  N  22  
NYO  N1   C22  SING  N  N  23  
NYO  O3   C13  DOUB  N  N  24  
NYO  O2   C22  DOUB  N  N  25  
NYO  C13  C14  SING  N  N  26  
NYO  C22  N5   SING  N  N  27  
NYO  N5   C14  SING  N  N  28  
NYO  C14  C15  SING  N  N  29  
NYO  C14  C21  SING  N  N  30  
NYO  C15  N2   SING  N  N  31  
NYO  C21  C20  SING  N  N  32  
NYO  N2   C20  SING  N  N  33  
NYO  N2   C16  SING  N  N  34  
NYO  O1   C16  DOUB  N  N  35  
NYO  C16  C17  SING  N  N  36  
NYO  C17  C18  DOUB  Y  N  37  
NYO  C17  N4   SING  Y  N  38  
NYO  C18  N3   SING  Y  N  39  
NYO  N4   C19  DOUB  Y  N  40  
NYO  N3   C19  SING  Y  N  41  
NYO  C5   H1   SING  N  N  42  
NYO  C6   H2   SING  N  N  43  
NYO  N3   H3   SING  N  N  44  
NYO  C2   H4   SING  N  N  45  
NYO  C2   H5   SING  N  N  46  
NYO  C25  H6   SING  N  N  47  
NYO  C3   H7   SING  N  N  48  
NYO  C3   H8   SING  N  N  49  
NYO  C3   H9   SING  N  N  50  
NYO  C1   H10  SING  N  N  51  
NYO  C1   H11  SING  N  N  52  
NYO  C    H12  SING  N  N  53  
NYO  C    H13  SING  N  N  54  
NYO  C    H14  SING  N  N  55  
NYO  C24  H15  SING  N  N  56  
NYO  C24  H16  SING  N  N  57  
NYO  C24  H17  SING  N  N  58  
NYO  C11  H18  SING  N  N  59  
NYO  C11  H19  SING  N  N  60  
NYO  C12  H20  SING  N  N  61  
NYO  C12  H21  SING  N  N  62  
NYO  N5   H22  SING  N  N  63  
NYO  C21  H23  SING  N  N  64  
NYO  C21  H24  SING  N  N  65  
NYO  C20  H25  SING  N  N  66  
NYO  C20  H26  SING  N  N  67  
NYO  C15  H27  SING  N  N  68  
NYO  C15  H28  SING  N  N  69  
NYO  C19  H30  SING  N  N  70  
NYO  C18  H31  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
NYO  InChI             InChI                 1.03   "InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1"  
NYO  InChIKey          InChI                 1.03   PPPMGHIAXOKKFC-AREMUKBSSA-N  
NYO  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C"  
NYO  SMILES            CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C"  
NYO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)[C@]4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O"  
NYO  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O"  
#
_pdbx_chem_comp_identifier.comp_id          NYO
_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       "(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NYO  "Create component"  2021-02-09  RCSB  
NYO  "Initial release"   2021-05-19  RCSB  
##
