data_YDY
#

_chem_comp.id                                   YDY
_chem_comp.name                                 "(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H26 F8 N2 O6 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-23
_chem_comp.pdbx_modified_date                   2021-05-07
_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                       678.612
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YDY
_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       7LUK
_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
YDY  C1   C1   C  0  1  Y  N  N  -23.678  -10.234  -24.050  -4.191  -0.515  -0.432  C1   YDY   1  
YDY  C2   C2   C  0  1  Y  N  N  -23.662   -9.840  -25.381  -3.499  -0.556  -1.628  C2   YDY   2  
YDY  C3   C3   C  0  1  Y  N  N  -24.048   -8.553  -25.695  -2.128  -0.737  -1.603  C3   YDY   3  
YDY  C4   C4   C  0  1  Y  N  N  -24.440   -7.677  -24.698  -1.485  -0.873  -0.373  C4   YDY   4  
YDY  C5   C5   C  0  1  Y  N  N  -24.399   -8.156  -23.370  -2.242  -0.820   0.776  C5   YDY   5  
YDY  C7   C6   C  0  1  N  N  S  -24.947   -6.268  -24.987  -0.002  -1.071  -0.376  C7   YDY   6  
YDY  C8   C7   C  0  1  N  N  S  -25.044   -5.309  -23.732   0.615  -0.980   1.028  C8   YDY   7  
YDY  C9   C8   C  0  1  N  N  N  -24.351   -5.832  -22.464  -0.289  -1.703   2.030  C9   YDY   8  
YDY  N6   N1   N  0  1  Y  N  N  -24.031   -9.405  -23.057  -3.553  -0.640   0.712  N6   YDY   9  
YDY  C10  C9   C  0  1  N  N  N  -24.758   -7.271  -22.213  -1.616  -0.957   2.141  C10  YDY  10  
YDY  C11  C10  C  0  1  N  N  N  -23.972   -5.571  -25.970   0.349  -2.503  -0.835  C11  YDY  11  
YDY  C12  C11  C  0  1  N  N  N  -23.347   -4.409  -25.182   1.766  -2.742  -0.270  C12  YDY  12  
YDY  C13  C12  C  0  1  N  N  R  -24.470   -3.974  -24.237   1.936  -1.775   0.915  C13  YDY  13  
YDY  C14  C13  C  0  1  N  N  N  -23.352  -11.640  -23.577  -5.686  -0.320  -0.438  C14  YDY  14  
YDY  F15  F1   F  0  1  N  N  N  -22.551  -11.626  -22.453  -6.136  -0.214  -1.758  F15  YDY  15  
YDY  S16  S1   S  0  1  N  N  N  -26.590   -6.539  -25.771   0.778   0.145  -1.473  S16  YDY  16  
YDY  C17  C14  C  0  1  Y  N  N  -27.504   -7.414  -24.538   0.462   1.698  -0.703  C17  YDY  17  
YDY  O18  O1   O  0  1  N  N  N  -27.215   -5.259  -25.970   2.193   0.015  -1.434  O18  YDY  18  
YDY  O19  O2   O  0  1  N  N  N  -26.416   -7.402  -26.910   0.083   0.219  -2.710  O19  YDY  19  
YDY  C20  C15  C  0  1  Y  N  N  -27.405   -8.795  -24.470   1.417   2.269   0.118  C20  YDY  20  
YDY  C21  C16  C  0  1  Y  N  N  -28.053   -9.473  -23.457   1.170   3.487   0.722  C21  YDY  21  
YDY  C22  C17  C  0  1  Y  N  N  -28.781   -8.751  -22.552  -0.033   4.136   0.505  C22  YDY  22  
YDY  C23  C18  C  0  1  Y  N  N  -28.914   -7.390  -22.610  -0.989   3.563  -0.318  C23  YDY  23  
YDY  C24  C19  C  0  1  Y  N  N  -28.266   -6.708  -23.622  -0.738   2.347  -0.925  C24  YDY  24  
YDY  F25  F2   F  0  1  N  N  N  -29.378   -9.415  -21.532  -0.276   5.326   1.095  F25  YDY  25  
YDY  N26  N2   N  0  1  N  N  N  -25.473   -3.165  -24.913   3.052  -0.861   0.661  N26  YDY  26  
YDY  C27  C20  C  0  1  N  N  N  -25.559   -1.846  -24.778   4.321  -1.306   0.750  C27  YDY  27  
YDY  C28  C21  C  0  1  N  N  S  -26.663   -1.152  -25.592   5.469  -0.365   0.489  C28  YDY  28  
YDY  O29  O3   O  0  1  N  N  N  -24.819   -1.191  -24.060   4.539  -2.463   1.041  O29  YDY  29  
YDY  C30  C22  C  0  1  N  N  N  -27.479   -0.298  -24.633   5.803   0.401   1.770  C30  YDY  30  
YDY  C31  C23  C  0  1  N  N  N  -25.920   -0.339  -26.667   6.693  -1.167   0.041  C31  YDY  31  
YDY  O32  O4   O  0  1  N  N  N  -27.533   -2.121  -26.195   5.103   0.559  -0.538  O32  YDY  32  
YDY  S33  S2   S  0  1  N  N  N  -26.805    0.918  -27.560   8.115  -0.054  -0.132  S33  YDY  33  
YDY  O34  O5   O  0  1  N  N  N  -28.151    0.455  -27.770   8.449   0.456   1.152  O34  YDY  34  
YDY  C35  C24  C  0  1  N  N  N  -26.836    2.291  -26.469   9.422  -1.195  -0.659  C35  YDY  35  
YDY  O36  O6   O  0  1  N  N  N  -26.034    1.264  -28.728   7.852   0.855  -1.192  O36  YDY  36  
YDY  C37  C25  C  0  1  N  N  N  -24.654  -12.336  -23.124  -6.359  -1.518   0.235  C37  YDY  37  
YDY  C38  C26  C  0  1  N  N  N  -22.586  -12.494  -24.625  -6.036   0.958   0.325  C38  YDY  38  
YDY  F39  F3   F  0  1  N  N  N  -25.098  -11.835  -21.973  -6.038  -2.687  -0.463  F39  YDY  39  
YDY  F40  F4   F  0  1  N  N  N  -24.480  -13.643  -22.954  -5.908  -1.624   1.556  F40  YDY  40  
YDY  F41  F5   F  0  1  N  N  N  -25.619  -12.179  -24.028  -7.746  -1.337   0.230  F41  YDY  41  
YDY  F42  F6   F  0  1  N  N  N  -23.379  -12.833  -25.650  -7.424   1.139   0.320  F42  YDY  42  
YDY  F43  F7   F  0  1  N  N  N  -21.540  -11.832  -25.130  -5.585   0.852   1.645  F43  YDY  43  
YDY  F44  F8   F  0  1  N  N  N  -22.127  -13.626  -24.088  -5.421   2.053  -0.291  F44  YDY  44  
YDY  H45  H1   H  0  1  N  N  N  -23.354  -10.527  -26.155  -4.021  -0.449  -2.567  H45  YDY  45  
YDY  H46  H2   H  0  1  N  N  N  -24.044   -8.227  -26.725  -1.563  -0.773  -2.523  H46  YDY  46  
YDY  H47  H3   H  0  1  N  N  N  -26.110   -5.161  -23.506   0.783   0.056   1.322  H47  YDY  47  
YDY  H48  H4   H  0  1  N  N  N  -23.260   -5.779  -22.595  -0.472  -2.721   1.686  H48  YDY  48  
YDY  H49  H5   H  0  1  N  N  N  -24.647   -5.213  -21.604   0.196  -1.729   3.005  H49  YDY  49  
YDY  H50  H6   H  0  1  N  N  N  -25.846   -7.312  -22.056  -1.440   0.034   2.559  H50  YDY  50  
YDY  H51  H7   H  0  1  N  N  N  -24.244   -7.636  -21.312  -2.289  -1.511   2.794  H51  YDY  51  
YDY  H52  H8   H  0  1  N  N  N  -24.518   -5.191  -26.846  -0.355  -3.222  -0.417  H52  YDY  52  
YDY  H53  H9   H  0  1  N  N  N  -23.193   -6.274  -26.300   0.357  -2.564  -1.924  H53  YDY  53  
YDY  H55  H10  H  0  1  N  N  N  -22.466   -4.746  -24.617   1.862  -3.773   0.072  H55  YDY  54  
YDY  H54  H11  H  0  1  N  N  N  -23.059   -3.588  -25.855   2.513  -2.531  -1.035  H54  YDY  55  
YDY  H56  H12  H  0  1  N  N  N  -24.039   -3.421  -23.389   2.114  -2.336   1.832  H56  YDY  56  
YDY  H57  H13  H  0  1  N  N  N  -26.826   -9.336  -25.203   2.355   1.762   0.288  H57  YDY  57  
YDY  H58  H14  H  0  1  N  N  N  -27.987  -10.548  -23.381   1.916   3.932   1.364  H58  YDY  58  
YDY  H59  H15  H  0  1  N  N  N  -29.511   -6.862  -21.882  -1.928   4.068  -0.488  H59  YDY  59  
YDY  H60  H16  H  0  1  N  N  N  -28.353   -5.634  -23.698  -1.481   1.902  -1.570  H60  YDY  60  
YDY  H61  H17  H  0  1  N  N  N  -26.131   -3.625  -25.509   2.878   0.064   0.428  H61  YDY  61  
YDY  H64  H18  H  0  1  N  N  N  -27.978   -0.946  -23.898   6.082  -0.304   2.553  H64  YDY  62  
YDY  H63  H19  H  0  1  N  N  N  -26.813    0.404  -24.110   6.633   1.081   1.581  H63  YDY  63  
YDY  H62  H20  H  0  1  N  N  N  -28.236    0.266  -25.198   4.931   0.972   2.089  H62  YDY  64  
YDY  H65  H21  H  0  1  N  N  N  -25.542   -1.057  -27.410   6.918  -1.932   0.784  H65  YDY  65  
YDY  H66  H22  H  0  1  N  N  N  -25.072    0.155  -26.169   6.485  -1.642  -0.918  H66  YDY  66  
YDY  H67  H23  H  0  1  N  N  N  -27.981   -2.611  -25.516   4.878   0.142  -1.381  H67  YDY  67  
YDY  H70  H24  H  0  1  N  N  N  -27.423    2.036  -25.574   9.134  -1.669  -1.597  H70  YDY  68  
YDY  H68  H25  H  0  1  N  N  N  -25.808    2.547  -26.173  10.351  -0.643  -0.801  H68  YDY  69  
YDY  H69  H26  H  0  1  N  N  N  -27.297    3.152  -26.976   9.568  -1.959   0.105  H69  YDY  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
YDY  O36  S33  DOUB  N  N   1  
YDY  O34  S33  DOUB  N  N   2  
YDY  S33  C31  SING  N  N   3  
YDY  S33  C35  SING  N  N   4  
YDY  O19  S16  DOUB  N  N   5  
YDY  C31  C28  SING  N  N   6  
YDY  O32  C28  SING  N  N   7  
YDY  C11  C12  SING  N  N   8  
YDY  C11  C7   SING  N  N   9  
YDY  O18  S16  DOUB  N  N  10  
YDY  S16  C7   SING  N  N  11  
YDY  S16  C17  SING  N  N  12  
YDY  C3   C2   DOUB  Y  N  13  
YDY  C3   C4   SING  Y  N  14  
YDY  F42  C38  SING  N  N  15  
YDY  C28  C27  SING  N  N  16  
YDY  C28  C30  SING  N  N  17  
YDY  C2   C1   SING  Y  N  18  
YDY  C12  C13  SING  N  N  19  
YDY  F43  C38  SING  N  N  20  
YDY  C7   C4   SING  N  N  21  
YDY  C7   C8   SING  N  N  22  
YDY  N26  C27  SING  N  N  23  
YDY  N26  C13  SING  N  N  24  
YDY  C27  O29  DOUB  N  N  25  
YDY  C4   C5   DOUB  Y  N  26  
YDY  C38  F44  SING  N  N  27  
YDY  C38  C14  SING  N  N  28  
YDY  C17  C20  DOUB  Y  N  29  
YDY  C17  C24  SING  Y  N  30  
YDY  C20  C21  SING  Y  N  31  
YDY  C13  C8   SING  N  N  32  
YDY  C1   C14  SING  N  N  33  
YDY  C1   N6   DOUB  Y  N  34  
YDY  F41  C37  SING  N  N  35  
YDY  C8   C9   SING  N  N  36  
YDY  C24  C23  DOUB  Y  N  37  
YDY  C14  C37  SING  N  N  38  
YDY  C14  F15  SING  N  N  39  
YDY  C21  C22  DOUB  Y  N  40  
YDY  C5   N6   SING  Y  N  41  
YDY  C5   C10  SING  N  N  42  
YDY  C37  F40  SING  N  N  43  
YDY  C37  F39  SING  N  N  44  
YDY  C23  C22  SING  Y  N  45  
YDY  C22  F25  SING  N  N  46  
YDY  C9   C10  SING  N  N  47  
YDY  C2   H45  SING  N  N  48  
YDY  C3   H46  SING  N  N  49  
YDY  C8   H47  SING  N  N  50  
YDY  C9   H48  SING  N  N  51  
YDY  C9   H49  SING  N  N  52  
YDY  C10  H50  SING  N  N  53  
YDY  C10  H51  SING  N  N  54  
YDY  C11  H52  SING  N  N  55  
YDY  C11  H53  SING  N  N  56  
YDY  C12  H55  SING  N  N  57  
YDY  C12  H54  SING  N  N  58  
YDY  C13  H56  SING  N  N  59  
YDY  C20  H57  SING  N  N  60  
YDY  C21  H58  SING  N  N  61  
YDY  C23  H59  SING  N  N  62  
YDY  C24  H60  SING  N  N  63  
YDY  N26  H61  SING  N  N  64  
YDY  C30  H64  SING  N  N  65  
YDY  C30  H63  SING  N  N  66  
YDY  C30  H62  SING  N  N  67  
YDY  C31  H65  SING  N  N  68  
YDY  C31  H66  SING  N  N  69  
YDY  O32  H67  SING  N  N  70  
YDY  C35  H70  SING  N  N  71  
YDY  C35  H68  SING  N  N  72  
YDY  C35  H69  SING  N  N  73  
#   #
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
YDY  SMILES            ACDLabs               12.01  "c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O"  
YDY  InChI             InChI                 1.03   "InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1"  
YDY  InChIKey          InChI                 1.03   ABWRUZQNZVGUGR-SYMSJMEQSA-N  
YDY  SMILES_CANONICAL  CACTVS                3.385  "C[C@@](O)(C[S](C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4"  
YDY  SMILES            CACTVS                3.385  "C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2([CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4"  
YDY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O"  
YDY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CS(=O)(=O)C)(C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)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
YDY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide"  
YDY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-~{N}-[(6~{a}~{S},7~{R},9~{a}~{S})-9~{a}-(4-fluorophenyl)sulfonyl-3-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-5,6,6~{a},7,8,9-hexahydrocyclopenta[f]quinolin-7-yl]-2-methyl-3-methylsulfonyl-2-oxidanyl-propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YDY  "Create component"  2021-02-23  RCSB  
YDY  "Initial release"   2021-05-12  RCSB  
##
