data_Y2P
#

_chem_comp.id                                   Y2P
_chem_comp.name                                 "2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H27 F5 N6 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-29
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       618.554
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y2P
_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       7LJE
_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
Y2P  N1   N1   N  0  1  N  N  N  19.557  17.035  19.230    2.135   2.228   0.307  N1   Y2P   1  
Y2P  N3   N2   N  0  1  Y  N  N  18.776   9.871  12.670   -6.829  -0.567  -0.965  N3   Y2P   2  
Y2P  C4   C1   C  0  1  Y  N  N  21.938  20.404  20.822    3.717  -2.896  -0.408  C4   Y2P   3  
Y2P  C5   C2   C  0  1  Y  N  N  21.734  20.732  19.490    4.512  -3.794   0.280  C5   Y2P   4  
Y2P  C6   C3   C  0  1  Y  N  N  20.968  21.823  19.132    3.931  -4.792   1.038  C6   Y2P   5  
Y2P  C7   C4   C  0  1  Y  N  N  20.451  22.599  20.124    2.552  -4.893   1.110  C7   Y2P   6  
Y2P  C8   C5   C  0  1  Y  N  N  20.621  22.321  21.447    1.757  -3.993   0.421  C8   Y2P   7  
Y2P  C10  C6   C  0  1  N  N  N  21.930  17.451  19.595    3.347   0.248  -0.398  C10  Y2P   8  
Y2P  C13  C7   C  0  1  N  N  S  18.210  15.421  18.197    0.019   2.978   0.659  C13  Y2P   9  
Y2P  C15  C8   C  0  1  N  N  R  16.258  13.886  18.085   -1.879   4.205   1.456  C15  Y2P  10  
Y2P  C17  C9   C  0  1  Y  N  N  18.510  14.260  17.270   -1.238   2.232   0.301  C17  Y2P  11  
Y2P  C20  C10  C  0  1  Y  N  N  18.467  12.126  15.481   -3.795   1.240  -0.116  C20  Y2P  12  
Y2P  C21  C11  C  0  1  Y  N  N  17.364  12.379  16.299   -3.612   2.442   0.561  C21  Y2P  13  
Y2P  C22  C12  C  0  1  Y  N  N  18.370  11.101  14.420   -5.164   0.709  -0.336  C22  Y2P  14  
Y2P  C24  C13  C  0  1  Y  N  N  19.301  10.828  13.450   -5.486  -0.450  -0.981  C24  Y2P  15  
Y2P  C26  C14  C  0  1  N  N  N  19.928   7.823  11.873   -8.491  -2.269  -0.484  C26  Y2P  16  
Y2P  C28  C15  C  0  1  N  N  N  18.954  17.642  18.135    1.854   3.142  -0.631  C28  Y2P  17  
Y2P  N    N3   N  0  1  N  N  N  22.926  18.229  20.108    4.416  -0.572  -0.452  N    Y2P  18  
Y2P  C    C16  C  0  1  N  N  N  24.854  19.360  19.019    6.045  -1.396   1.175  C    Y2P  19  
Y2P  O    O1   O  0  1  N  N  N  22.147  16.561  18.785    2.333  -0.038  -0.999  O    Y2P  20  
Y2P  C1   C17  C  0  1  N  N  S  24.290  18.051  19.540    5.641  -0.228   0.274  C1   Y2P  21  
Y2P  C11  C18  C  0  1  N  N  N  20.505  17.707  20.079    3.413   1.519   0.409  C11  Y2P  22  
Y2P  C12  C19  C  0  1  N  N  N  19.278  15.695  19.270    1.096   2.047   1.151  C12  Y2P  23  
Y2P  C14  C20  C  0  1  N  N  N  16.881  15.019  18.853   -0.376   3.991   1.741  C14  Y2P  24  
Y2P  C16  C21  C  0  1  Y  N  N  17.389  13.450  17.184   -2.338   2.936   0.767  C16  Y2P  25  
Y2P  C18  C22  C  0  1  Y  N  N  19.632  13.984  16.502   -1.420   1.036  -0.376  C18  Y2P  26  
Y2P  C19  C23  C  0  1  Y  N  N  19.609  12.923  15.611   -2.688   0.538  -0.587  C19  Y2P  27  
Y2P  C2   C24  C  0  1  N  N  N  25.259  17.357  20.477    6.763   0.057  -0.726  C2   Y2P  28  
Y2P  C23  C25  C  0  1  Y  N  N  17.298  10.250  14.142   -6.367   1.309   0.083  C23  Y2P  29  
Y2P  C25  C26  C  0  1  N  N  N  19.407   9.213  11.537   -7.602  -1.669  -1.543  C25  Y2P  30  
Y2P  C27  C27  C  0  1  N  N  N  21.589   6.108  11.385  -10.162  -3.887   0.241  C27  Y2P  31  
Y2P  C3   C28  C  0  1  N  N  N  22.726  19.174  21.211    4.352  -1.808  -1.236  C3   Y2P  32  
Y2P  C9   C29  C  0  1  Y  N  N  21.364  21.207  21.790    2.340  -2.999  -0.342  C9   Y2P  33  
Y2P  F    F1   F  0  1  N  N  N  26.361  16.987  19.820    7.895   0.510  -0.041  F    Y2P  34  
Y2P  F1   F2   F  0  1  N  N  N  24.744  16.251  21.032    7.076  -1.115  -1.422  F1   Y2P  35  
Y2P  F2   F3   F  0  1  N  N  N  25.657  18.131  21.484    6.343   1.038  -1.631  F2   Y2P  36  
Y2P  F3   F4   F  0  1  N  N  N  19.750  23.700  19.780    1.983  -5.868   1.851  F3   Y2P  37  
Y2P  F4   F5   F  0  1  N  N  N  15.177  14.388  17.356   -2.062   5.308   0.615  F4   Y2P  38  
Y2P  N2   N4   N  0  1  Y  N  N  17.533   9.508  13.072   -7.357   0.544  -0.295  N2   Y2P  39  
Y2P  N4   N5   N  0  1  N  N  N  20.995   7.417  11.192   -9.298  -3.304  -0.789  N4   Y2P  40  
Y2P  N5   N6   N  0  1  N  N  N  18.171  16.721  17.539    0.611   3.648  -0.499  N5   Y2P  41  
Y2P  O1   O2   O  0  1  N  N  N  19.845  14.862  19.955    1.042   1.295   2.100  O1   Y2P  42  
Y2P  O2   O3   O  0  1  N  N  N  19.377   7.115  12.711   -8.479  -1.820   0.643  O2   Y2P  43  
Y2P  O3   O4   O  0  1  N  N  N  19.208  18.765  17.735    2.631   3.477  -1.503  O3   Y2P  44  
Y2P  H1   H1   H  0  1  N  N  N  22.182  20.123  18.719    5.588  -3.715   0.223  H1   Y2P  45  
Y2P  H2   H2   H  0  1  N  N  N  20.784  22.055  18.093    4.552  -5.493   1.575  H2   Y2P  46  
Y2P  H3   H3   H  0  1  N  N  N  20.187  22.954  22.207    0.681  -4.071   0.475  H3   Y2P  47  
Y2P  H4   H4   H  0  1  N  N  N  15.965  13.070  18.762   -2.425   4.347   2.389  H4   Y2P  48  
Y2P  H5   H5   H  0  1  N  N  N  16.493  11.743  16.244   -4.467   2.989   0.928  H5   Y2P  49  
Y2P  H6   H6   H  0  1  N  N  N  20.269  11.293  13.336   -4.790  -1.148  -1.424  H6   Y2P  50  
Y2P  H7   H7   H  0  1  N  N  N  25.860  19.189  18.608    6.367  -2.236   0.559  H7   Y2P  51  
Y2P  H8   H8   H  0  1  N  N  N  24.198  19.753  18.229    6.865  -1.087   1.824  H8   Y2P  52  
Y2P  H9   H9   H  0  1  N  N  N  24.913  20.087  19.842    5.193  -1.698   1.784  H9   Y2P  53  
Y2P  H10  H10  H  0  1  N  N  N  24.182  17.393  18.665    5.464   0.658   0.884  H10  Y2P  54  
Y2P  H11  H11  H  0  1  N  N  N  20.305  18.788  20.060    4.212   2.152   0.024  H11  Y2P  55  
Y2P  H12  H12  H  0  1  N  N  N  20.399  17.332  21.108    3.612   1.277   1.453  H12  Y2P  56  
Y2P  H13  H13  H  0  1  N  N  N  16.197  15.881  18.852   -0.225   3.574   2.737  H13  Y2P  57  
Y2P  H14  H14  H  0  1  N  N  N  17.067  14.700  19.889    0.178   4.923   1.622  H14  Y2P  58  
Y2P  H15  H15  H  0  1  N  N  N  20.519  14.593  16.598   -0.562   0.492  -0.742  H15  Y2P  59  
Y2P  H16  H16  H  0  1  N  N  N  20.481  12.709  15.011   -2.823  -0.394  -1.115  H16  Y2P  60  
Y2P  H17  H17  H  0  1  N  N  N  16.391  10.203  14.727   -6.457   2.240   0.623  H17  Y2P  61  
Y2P  H18  H18  H  0  1  N  N  N  20.251   9.831  11.198   -8.215  -1.292  -2.362  H18  Y2P  62  
Y2P  H19  H19  H  0  1  N  N  N  18.668   9.124  10.727   -6.921  -2.432  -1.921  H19  Y2P  63  
Y2P  H20  H20  H  0  1  N  N  N  22.456   5.996  10.717   -9.549  -4.263   1.059  H20  Y2P  64  
Y2P  H21  H21  H  0  1  N  N  N  21.916   6.004  12.430  -10.843  -3.124   0.618  H21  Y2P  65  
Y2P  H22  H22  H  0  1  N  N  N  20.846   5.331  11.155  -10.738  -4.706  -0.189  H22  Y2P  66  
Y2P  H23  H23  H  0  1  N  N  N  22.186  18.657  22.018    5.359  -2.110  -1.521  H23  Y2P  67  
Y2P  H24  H24  H  0  1  N  N  N  23.713  19.495  21.577    3.756  -1.639  -2.132  H24  Y2P  68  
Y2P  H25  H25  H  0  1  N  N  N  21.498  20.960  22.833    1.720  -2.299  -0.882  H25  Y2P  69  
Y2P  H26  H26  H  0  1  N  N  N  21.403   8.037  10.522   -9.307  -3.662  -1.690  H26  Y2P  70  
Y2P  H27  H27  H  0  1  N  N  N  17.619  16.910  16.727    0.192   4.319  -1.061  H27  Y2P  71  
#   #
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
Y2P  N4   C27  SING  N  N   1  
Y2P  N4   C26  SING  N  N   2  
Y2P  C25  C26  SING  N  N   3  
Y2P  C25  N3   SING  N  N   4  
Y2P  C26  O2   DOUB  N  N   5  
Y2P  N3   N2   SING  Y  N   6  
Y2P  N3   C24  SING  Y  N   7  
Y2P  N2   C23  DOUB  Y  N   8  
Y2P  C24  C22  DOUB  Y  N   9  
Y2P  C23  C22  SING  Y  N  10  
Y2P  C22  C20  SING  N  N  11  
Y2P  C20  C19  DOUB  Y  N  12  
Y2P  C20  C21  SING  Y  N  13  
Y2P  C19  C18  SING  Y  N  14  
Y2P  C21  C16  DOUB  Y  N  15  
Y2P  C18  C17  DOUB  Y  N  16  
Y2P  C16  C17  SING  Y  N  17  
Y2P  C16  C15  SING  N  N  18  
Y2P  C17  C13  SING  N  N  19  
Y2P  F4   C15  SING  N  N  20  
Y2P  N5   C28  SING  N  N  21  
Y2P  N5   C13  SING  N  N  22  
Y2P  O3   C28  DOUB  N  N  23  
Y2P  C15  C14  SING  N  N  24  
Y2P  C28  N1   SING  N  N  25  
Y2P  C13  C14  SING  N  N  26  
Y2P  C13  C12  SING  N  N  27  
Y2P  O    C10  DOUB  N  N  28  
Y2P  C    C1   SING  N  N  29  
Y2P  C6   C5   DOUB  Y  N  30  
Y2P  C6   C7   SING  Y  N  31  
Y2P  N1   C12  SING  N  N  32  
Y2P  N1   C11  SING  N  N  33  
Y2P  C12  O1   DOUB  N  N  34  
Y2P  C5   C4   SING  Y  N  35  
Y2P  C1   N    SING  N  N  36  
Y2P  C1   C2   SING  N  N  37  
Y2P  C10  C11  SING  N  N  38  
Y2P  C10  N    SING  N  N  39  
Y2P  F3   C7   SING  N  N  40  
Y2P  F    C2   SING  N  N  41  
Y2P  N    C3   SING  N  N  42  
Y2P  C7   C8   DOUB  Y  N  43  
Y2P  C2   F1   SING  N  N  44  
Y2P  C2   F2   SING  N  N  45  
Y2P  C4   C3   SING  N  N  46  
Y2P  C4   C9   DOUB  Y  N  47  
Y2P  C8   C9   SING  Y  N  48  
Y2P  C5   H1   SING  N  N  49  
Y2P  C6   H2   SING  N  N  50  
Y2P  C8   H3   SING  N  N  51  
Y2P  C15  H4   SING  N  N  52  
Y2P  C21  H5   SING  N  N  53  
Y2P  C24  H6   SING  N  N  54  
Y2P  C    H7   SING  N  N  55  
Y2P  C    H8   SING  N  N  56  
Y2P  C    H9   SING  N  N  57  
Y2P  C1   H10  SING  N  N  58  
Y2P  C11  H11  SING  N  N  59  
Y2P  C11  H12  SING  N  N  60  
Y2P  C14  H13  SING  N  N  61  
Y2P  C14  H14  SING  N  N  62  
Y2P  C18  H15  SING  N  N  63  
Y2P  C19  H16  SING  N  N  64  
Y2P  C23  H17  SING  N  N  65  
Y2P  C25  H18  SING  N  N  66  
Y2P  C25  H19  SING  N  N  67  
Y2P  C27  H20  SING  N  N  68  
Y2P  C27  H21  SING  N  N  69  
Y2P  C27  H22  SING  N  N  70  
Y2P  C3   H23  SING  N  N  71  
Y2P  C3   H24  SING  N  N  72  
Y2P  C9   H25  SING  N  N  73  
Y2P  N4   H26  SING  N  N  74  
Y2P  N5   H27  SING  N  N  75  
#   #
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
Y2P  SMILES            ACDLabs               12.01  "N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)F)=O"  
Y2P  InChI             InChI                 1.03   "InChI=1S/C29H27F5N6O4/c1-16(29(32,33)34)39(12-17-3-6-20(30)7-4-17)25(42)15-40-26(43)28(37-27(40)44)10-23(31)21-9-18(5-8-22(21)28)19-11-36-38(13-19)14-24(41)35-2/h3-9,11,13,16,23H,10,12,14-15H2,1-2H3,(H,35,41)(H,37,44)/t16-,23+,28-/m0/s1"  
Y2P  InChIKey          InChI                 1.03   SWXCHCQCWFXILM-DAXQEMQKSA-N  
Y2P  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)C(F)(F)F)C4=O"  
Y2P  SMILES            CACTVS                3.385  "CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O"  
Y2P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O"  
Y2P  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=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
Y2P  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[(3'R,4S)-3'-fluoro-5'-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-2,5-dioxo-2',3'-dihydro-1H-spiro[imidazolidine-4,1'-inden]-1-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide"  
Y2P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[4-[(1~{S},3~{R})-3-fluoranyl-1'-[2-[(4-fluorophenyl)methyl-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]amino]-2-oxidanylidene-ethyl]-2',5'-bis(oxidanylidene)spiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-~{N}-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
Y2P  "Create component"  2021-01-29  RCSB  
Y2P  "Modify name"       2021-02-05  RCSB  
Y2P  "Initial release"   2021-03-17  RCSB  
##
