data_NY6
#

_chem_comp.id                                   NY6
_chem_comp.name                                 "3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H32 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                       520.580
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY6
_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       7LMP
_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
NY6  O4   O1   O  0  1  N  N  N   6.506  -19.148  -37.378   -2.119  -2.192  -1.069  O4   NY6   1  
NY6  C9   C1   C  0  1  N  N  N   5.542  -18.809  -36.736   -2.900  -1.304  -0.779  C9   NY6   2  
NY6  O    O2   O  0  1  N  N  N   4.383  -19.523  -36.943   -4.199  -1.602  -0.614  O    NY6   3  
NY6  C8   C2   C  0  1  Y  N  N   3.227  -19.244  -36.254   -5.104  -0.654  -0.292  C8   NY6   4  
NY6  C26  C3   C  0  1  Y  N  N   2.175  -20.116  -36.444   -6.441  -0.980  -0.125  C26  NY6   5  
NY6  C4   C4   C  0  1  Y  N  N   0.965  -19.926  -35.760   -7.355   0.010   0.206  C4   NY6   6  
NY6  N    N1   N  0  1  N  N  N  -0.131  -20.759  -35.997   -8.697  -0.317   0.373  N    NY6   7  
NY6  C2   C5   C  0  1  N  N  N  -1.463  -20.474  -35.454   -9.667   0.724   0.722  C2   NY6   8  
NY6  C3   C6   C  0  1  N  N  N  -1.774  -21.273  -34.262  -10.240   1.337  -0.558  C3   NY6   9  
NY6  C1   C7   C  0  1  N  N  N  -0.059  -21.884  -36.932   -9.141  -1.702   0.199  C1   NY6  10  
NY6  C    C8   C  0  1  N  N  N   0.533  -23.033  -36.229   -9.059  -2.435   1.540  C    NY6  11  
NY6  C10  C9   C  0  1  N  N  N   5.521  -17.755  -35.743   -2.417   0.011  -0.620  C10  NY6  12  
NY6  C24  C10  C  0  1  N  N  N   4.375  -17.434  -35.044   -3.276   1.013  -0.296  C24  NY6  13  
NY6  C25  C11  C  0  1  N  N  N   4.341  -16.470  -33.890   -2.785   2.426  -0.121  C25  NY6  14  
NY6  C7   C12  C  0  1  Y  N  N   3.159  -18.185  -35.354   -4.691   0.681  -0.123  C7   NY6  15  
NY6  C6   C13  C  0  1  Y  N  N   1.939  -17.963  -34.719   -5.627   1.668   0.211  C6   NY6  16  
NY6  C5   C14  C  0  1  Y  N  N   0.862  -18.820  -34.905   -6.939   1.332   0.372  C5   NY6  17  
NY6  C11  C15  C  0  1  N  N  N   6.864  -17.158  -35.429   -0.951   0.304  -0.808  C11  NY6  18  
NY6  C12  C16  C  0  1  N  N  N   7.081  -15.766  -35.996   -0.204   0.029   0.498  C12  NY6  19  
NY6  N1   N2   N  0  1  N  N  N   7.045  -15.746  -37.465    1.222   0.314   0.315  N1   NY6  20  
NY6  C23  C17  C  0  1  N  N  N   6.168  -14.957  -38.204    1.785   1.507   0.539  C23  NY6  21  
NY6  O2   O3   O  0  1  N  N  N   5.363  -14.174  -37.733    1.170   2.484   0.920  O2   NY6  22  
NY6  N5   N3   N  0  1  N  N  N   6.414  -15.188  -39.499    3.109   1.504   0.295  N5   NY6  23  
NY6  C14  C18  C  0  1  N  N  N   7.501  -16.138  -39.717    3.448   0.143  -0.140  C14  NY6  24  
NY6  C13  C19  C  0  1  N  N  N   7.948  -16.393  -38.284    2.130  -0.595  -0.095  C13  NY6  25  
NY6  O3   O4   O  0  1  N  N  N   8.940  -17.004  -37.921    1.931  -1.758  -0.374  O3   NY6  26  
NY6  C22  C20  C  0  1  N  N  N   8.639  -15.514  -40.560    4.443  -0.493   0.826  C22  NY6  27  
NY6  C21  C21  C  0  1  N  N  N   9.650  -16.544  -41.049    5.746   0.314   0.818  C21  NY6  28  
NY6  N2   N4   N  0  1  N  N  N   8.979  -17.634  -41.770    6.219   0.433  -0.568  N2   NY6  29  
NY6  C16  C22  C  0  1  N  N  N   8.120  -18.344  -40.815    5.306   0.972  -1.585  C16  NY6  30  
NY6  C15  C23  C  0  1  N  N  N   6.989  -17.445  -40.356    4.006   0.160  -1.559  C15  NY6  31  
NY6  C17  C24  C  0  1  N  N  N   9.140  -17.727  -43.116    7.469   0.055  -0.900  C17  NY6  32  
NY6  O1   O5   O  0  1  N  N  N  10.114  -17.232  -43.670    7.810   0.041  -2.068  O1   NY6  33  
NY6  C18  C25  C  0  1  Y  N  N   8.163  -18.499  -43.990    8.419  -0.341   0.147  C18  NY6  34  
NY6  N4   N5   N  0  1  Y  N  N   7.036  -19.063  -43.437    8.379   0.018   1.480  N4   NY6  35  
NY6  C20  C26  C  0  1  Y  N  N   6.274  -19.532  -44.461    9.435  -0.563   2.077  C20  NY6  36  
NY6  N3   N6   N  0  1  Y  N  N   6.846  -19.323  -45.638   10.107  -1.248   1.188  N3   NY6  37  
NY6  C19  C27  C  0  1  Y  N  N   8.031  -18.683  -45.345    9.516  -1.142  -0.003  C19  NY6  38  
NY6  H1   H1   H  0  1  N  N  N   2.283  -20.949  -37.123   -6.770  -2.000  -0.253  H1   NY6  39  
NY6  H2   H2   H  0  1  N  N  N  -1.513  -19.408  -35.186  -10.475   0.286   1.308  H2   NY6  40  
NY6  H3   H3   H  0  1  N  N  N  -2.213  -20.692  -36.229   -9.173   1.500   1.306  H3   NY6  41  
NY6  H4   H4   H  0  1  N  N  N  -2.781  -21.017  -33.901  -10.962   2.111  -0.298  H4   NY6  42  
NY6  H5   H5   H  0  1  N  N  N  -1.737  -22.342  -34.518   -9.433   1.775  -1.144  H5   NY6  43  
NY6  H6   H6   H  0  1  N  N  N  -1.037  -21.058  -33.474  -10.735   0.561  -1.142  H6   NY6  44  
NY6  H7   H7   H  0  1  N  N  N   0.568  -21.612  -37.794  -10.170  -1.713  -0.158  H7   NY6  45  
NY6  H8   H8   H  0  1  N  N  N  -1.070  -22.142  -37.281   -8.498  -2.201  -0.527  H8   NY6  46  
NY6  H9   H9   H  0  1  N  N  N   0.596  -23.890  -36.915   -8.030  -2.425   1.898  H9   NY6  47  
NY6  H10  H10  H  0  1  N  N  N   1.542  -22.769  -35.879   -9.701  -1.937   2.266  H10  NY6  48  
NY6  H11  H11  H  0  1  N  N  N  -0.096  -23.299  -35.367   -9.389  -3.466   1.411  H11  NY6  49  
NY6  H12  H12  H  0  1  N  N  N   3.312  -16.389  -33.509   -2.832   2.948  -1.076  H12  NY6  50  
NY6  H13  H13  H  0  1  N  N  N   5.001  -16.834  -33.089   -3.413   2.942   0.606  H13  NY6  51  
NY6  H14  H14  H  0  1  N  N  N   4.685  -15.481  -34.228   -1.755   2.412   0.235  H14  NY6  52  
NY6  H15  H15  H  0  1  N  N  N   1.829  -17.107  -34.069   -5.310   2.692   0.341  H15  NY6  53  
NY6  H16  H16  H  0  1  N  N  N  -0.066  -18.632  -34.385   -7.660   2.093   0.630  H16  NY6  54  
NY6  H17  H17  H  0  1  N  N  N   7.640  -17.821  -35.840   -0.551  -0.333  -1.597  H17  NY6  55  
NY6  H18  H18  H  0  1  N  N  N   6.969  -17.104  -34.335   -0.822   1.350  -1.087  H18  NY6  56  
NY6  H19  H19  H  0  1  N  N  N   8.062  -15.398  -35.662   -0.604   0.666   1.287  H19  NY6  57  
NY6  H20  H20  H  0  1  N  N  N   6.291  -15.102  -35.614   -0.332  -1.018   0.776  H20  NY6  58  
NY6  H21  H21  H  0  1  N  N  N   5.905  -14.754  -40.242    3.719   2.253   0.389  H21  NY6  59  
NY6  H22  H22  H  0  1  N  N  N   9.166  -14.771  -39.943    4.022  -0.496   1.831  H22  NY6  60  
NY6  H23  H23  H  0  1  N  N  N   8.195  -15.016  -41.434    4.647  -1.517   0.514  H23  NY6  61  
NY6  H24  H24  H  0  1  N  N  N  10.187  -16.961  -40.184    5.563   1.307   1.229  H24  NY6  62  
NY6  H25  H25  H  0  1  N  N  N  10.367  -16.053  -41.724    6.496  -0.198   1.421  H25  NY6  63  
NY6  H26  H26  H  0  1  N  N  N   7.700  -19.237  -41.300    5.089   2.017  -1.364  H26  NY6  64  
NY6  H27  H27  H  0  1  N  N  N   8.719  -18.647  -39.944    5.767   0.893  -2.569  H27  NY6  65  
NY6  H28  H28  H  0  1  N  N  N   6.363  -17.192  -41.225    4.209  -0.861  -1.882  H28  NY6  66  
NY6  H29  H29  H  0  1  N  N  N   6.385  -17.988  -39.614    3.279   0.617  -2.230  H29  NY6  67  
NY6  H30  H30  H  0  1  N  N  N   6.818  -19.118  -42.463    7.715   0.583   1.906  H30  NY6  68  
NY6  H31  H31  H  0  1  N  N  N   5.318  -20.017  -44.331    9.688  -0.478   3.123  H31  NY6  69  
NY6  H33  H33  H  0  1  N  N  N   8.757  -18.369  -46.080    9.848  -1.602  -0.922  H33  NY6  70  
#   #
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
NY6  N3   C19  SING  Y  N   1  
NY6  N3   C20  DOUB  Y  N   2  
NY6  C19  C18  DOUB  Y  N   3  
NY6  C20  N4   SING  Y  N   4  
NY6  C18  N4   SING  Y  N   5  
NY6  C18  C17  SING  N  N   6  
NY6  O1   C17  DOUB  N  N   7  
NY6  C17  N2   SING  N  N   8  
NY6  N2   C21  SING  N  N   9  
NY6  N2   C16  SING  N  N  10  
NY6  C21  C22  SING  N  N  11  
NY6  C16  C15  SING  N  N  12  
NY6  C22  C14  SING  N  N  13  
NY6  C15  C14  SING  N  N  14  
NY6  C14  N5   SING  N  N  15  
NY6  C14  C13  SING  N  N  16  
NY6  N5   C23  SING  N  N  17  
NY6  C13  O3   DOUB  N  N  18  
NY6  C13  N1   SING  N  N  19  
NY6  C23  O2   DOUB  N  N  20  
NY6  C23  N1   SING  N  N  21  
NY6  N1   C12  SING  N  N  22  
NY6  O4   C9   DOUB  N  N  23  
NY6  O    C9   SING  N  N  24  
NY6  O    C8   SING  N  N  25  
NY6  C1   C    SING  N  N  26  
NY6  C1   N    SING  N  N  27  
NY6  C9   C10  SING  N  N  28  
NY6  C26  C8   DOUB  Y  N  29  
NY6  C26  C4   SING  Y  N  30  
NY6  C8   C7   SING  Y  N  31  
NY6  N    C4   SING  N  N  32  
NY6  N    C2   SING  N  N  33  
NY6  C12  C11  SING  N  N  34  
NY6  C4   C5   DOUB  Y  N  35  
NY6  C10  C11  SING  N  N  36  
NY6  C10  C24  DOUB  N  N  37  
NY6  C2   C3   SING  N  N  38  
NY6  C7   C24  SING  N  N  39  
NY6  C7   C6   DOUB  Y  N  40  
NY6  C24  C25  SING  N  N  41  
NY6  C5   C6   SING  Y  N  42  
NY6  C26  H1   SING  N  N  43  
NY6  C2   H2   SING  N  N  44  
NY6  C2   H3   SING  N  N  45  
NY6  C3   H4   SING  N  N  46  
NY6  C3   H5   SING  N  N  47  
NY6  C3   H6   SING  N  N  48  
NY6  C1   H7   SING  N  N  49  
NY6  C1   H8   SING  N  N  50  
NY6  C    H9   SING  N  N  51  
NY6  C    H10  SING  N  N  52  
NY6  C    H11  SING  N  N  53  
NY6  C25  H12  SING  N  N  54  
NY6  C25  H13  SING  N  N  55  
NY6  C25  H14  SING  N  N  56  
NY6  C6   H15  SING  N  N  57  
NY6  C5   H16  SING  N  N  58  
NY6  C11  H17  SING  N  N  59  
NY6  C11  H18  SING  N  N  60  
NY6  C12  H19  SING  N  N  61  
NY6  C12  H20  SING  N  N  62  
NY6  N5   H21  SING  N  N  63  
NY6  C22  H22  SING  N  N  64  
NY6  C22  H23  SING  N  N  65  
NY6  C21  H24  SING  N  N  66  
NY6  C21  H25  SING  N  N  67  
NY6  C16  H26  SING  N  N  68  
NY6  C16  H27  SING  N  N  69  
NY6  C15  H28  SING  N  N  70  
NY6  C15  H29  SING  N  N  71  
NY6  N4   H30  SING  N  N  72  
NY6  C20  H31  SING  N  N  73  
NY6  C19  H33  SING  N  N  74  
#   #
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
NY6  InChI             InChI                 1.03   "InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)"  
NY6  InChIKey          InChI                 1.03   RSEDTPABRZYZKU-UHFFFAOYSA-N  
NY6  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C"  
NY6  SMILES            CACTVS                3.385  "CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C"  
NY6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(CC4)C(=O)c5cnc[nH]5)NC3=O"  
NY6  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(CC4)C(=O)c5cnc[nH]5)NC3=O"  
#
_pdbx_chem_comp_identifier.comp_id          NY6
_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       "3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-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
NY6  "Create component"  2021-02-09  RCSB  
NY6  "Initial release"   2021-05-19  RCSB  
##
