data_Y6Y
#

_chem_comp.id                                   Y6Y
_chem_comp.name                                 "3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H28 N4 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-08
_chem_comp.pdbx_modified_date                   2021-09-10
_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                       520.666
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y6Y
_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       7LMY
_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
Y6Y  N1   N1   N  0  1  Y  N  N  127.050  161.497  151.951    4.996  -1.627  -0.289  N1   Y6Y   1  
Y6Y  C8   C1   C  0  1  Y  N  N  126.491  151.434  147.614   -5.295   0.744  -0.602  C8   Y6Y   2  
Y6Y  C5   C2   C  0  1  Y  N  N  128.337  153.907  149.413   -2.463  -0.327  -1.010  C5   Y6Y   3  
Y6Y  C6   C3   C  0  1  Y  N  N  127.113  153.284  149.212   -3.242  -0.462   0.137  C6   Y6Y   4  
Y6Y  C2   C4   C  0  1  Y  N  N  125.984  155.402  149.846   -1.259  -0.818   1.443  C2   Y6Y   5  
Y6Y  C9   C5   C  0  1  Y  N  N  126.513  150.094  147.246   -6.669   0.848  -0.683  C9   Y6Y   6  
Y6Y  C10  C6   C  0  1  Y  N  N  127.169  149.167  148.046   -7.473  -0.125  -0.116  C10  Y6Y   7  
Y6Y  C11  C7   C  0  1  Y  N  N  127.800  149.583  149.211   -6.905  -1.206   0.534  C11  Y6Y   8  
Y6Y  C3   C8   C  0  1  Y  N  N  127.236  155.979  150.026   -0.485  -0.678   0.298  C3   Y6Y   9  
Y6Y  N    N2   N  0  1  Y  N  N  126.443  160.220  152.016    3.767  -1.867  -0.579  N    Y6Y  10  
Y6Y  C    C9   C  0  1  N  N  N  124.501  153.483  149.264   -3.470  -0.853   2.609  C    Y6Y  11  
Y6Y  O    O1   O  0  1  N  N  N  126.128  147.354  146.716   -9.460   1.409  -0.351  O    Y6Y  12  
Y6Y  C1   C10  C  0  1  Y  N  N  125.872  154.075  149.447   -2.631  -0.708   1.366  C1   Y6Y  13  
Y6Y  C12  C11  C  0  1  Y  N  N  127.773  150.922  149.578   -5.532  -1.320   0.620  C12  Y6Y  14  
Y6Y  C13  C12  C  0  1  N  N  N  127.059  146.679  148.977   -9.656  -0.848  -1.761  C13  Y6Y  15  
Y6Y  C14  C13  C  0  1  N  N  N  126.211  158.143  150.524    1.603  -0.622  -0.837  C14  Y6Y  16  
Y6Y  C15  C14  C  0  1  Y  N  N  126.683  159.539  150.859    3.077  -0.762  -0.554  C15  Y6Y  17  
Y6Y  C16  C15  C  0  1  Y  N  N  127.621  161.510  150.737    5.160  -0.345  -0.062  C16  Y6Y  18  
Y6Y  C17  C16  C  0  1  N  N  N  128.366  164.237  151.192    7.788  -0.964   0.387  C17  Y6Y  19  
Y6Y  C18  C17  C  0  1  N  N  N  126.929  164.737  151.171    9.202  -0.532   0.827  C18  Y6Y  20  
Y6Y  C19  C18  C  0  1  N  N  N  126.877  165.941  150.241   10.194  -1.349  -0.019  C19  Y6Y  21  
Y6Y  C20  C19  C  0  1  N  N  N  128.312  166.306  149.884    9.348  -2.250  -0.943  C20  Y6Y  22  
Y6Y  C21  C20  C  0  1  N  N  N  129.221  165.392  150.694    7.988  -1.516  -1.046  C21  Y6Y  23  
Y6Y  C22  C21  C  0  1  Y  N  N  127.857  160.093  148.876    3.634   1.612  -0.082  C22  Y6Y  24  
Y6Y  C23  C22  C  0  1  Y  N  N  127.325  160.699  147.739    3.214   2.357  -1.175  C23  Y6Y  25  
Y6Y  C24  C23  C  0  1  Y  N  N  128.730  159.573  146.263    3.022   4.257   0.114  C24  Y6Y  26  
Y6Y  C25  C24  C  0  1  Y  N  N  129.321  158.920  147.329    3.429   3.580   1.250  C25  Y6Y  27  
Y6Y  C26  C25  C  0  1  Y  N  N  128.884  159.189  148.617    3.741   2.234   1.159  C26  Y6Y  28  
Y6Y  C4   C26  C  0  1  Y  N  N  128.394  155.238  149.811   -1.090  -0.438  -0.928  C4   Y6Y  29  
Y6Y  C7   C27  C  0  1  Y  N  N  127.108  151.853  148.789   -4.718  -0.343   0.052  C7   Y6Y  30  
Y6Y  N2   N3   N  0  1  Y  N  N  127.412  160.368  150.109    3.939   0.250  -0.224  N2   Y6Y  31  
Y6Y  N3   N4   N  0  1  Y  N  N  127.749  160.445  146.497    2.926   3.637  -1.046  N3   Y6Y  32  
Y6Y  O1   O2   O  0  1  N  N  N  128.452  147.348  146.972   -9.704  -0.710   0.903  O1   Y6Y  33  
Y6Y  O2   O3   O  0  1  N  N  N  127.347  157.287  150.420    0.868  -0.776   0.379  O2   Y6Y  34  
Y6Y  S    S1   S  0  1  N  N  N  127.205  147.631  147.623   -9.226   0.013  -0.223  S    Y6Y  35  
Y6Y  S1   S2   S  0  1  N  N  N  128.530  162.859  150.105    6.668   0.458   0.371  S1   Y6Y  36  
Y6Y  H1   H1   H  0  1  N  N  N  125.992  152.155  146.984   -4.669   1.503  -1.048  H1   Y6Y  37  
Y6Y  H2   H2   H  0  1  N  N  N  129.252  153.354  149.259   -2.933  -0.141  -1.964  H2   Y6Y  38  
Y6Y  H3   H3   H  0  1  N  N  N  125.093  155.988  150.017   -0.785  -1.004   2.395  H3   Y6Y  39  
Y6Y  H4   H4   H  0  1  N  N  N  126.021  149.774  146.340   -7.118   1.690  -1.189  H4   Y6Y  40  
Y6Y  H5   H5   H  0  1  N  N  N  128.313  148.864  149.833   -7.537  -1.963   0.975  H5   Y6Y  41  
Y6Y  H6   H6   H  0  1  N  N  N  124.163  153.040  150.212   -3.744  -1.900   2.743  H6   Y6Y  42  
Y6Y  H7   H7   H  0  1  N  N  N  123.799  154.272  148.958   -2.899  -0.514   3.474  H7   Y6Y  43  
Y6Y  H8   H8   H  0  1  N  N  N  124.539  152.704  148.488   -4.373  -0.251   2.511  H8   Y6Y  44  
Y6Y  H9   H9   H  0  1  N  N  N  128.271  151.242  150.481   -5.090  -2.165   1.127  H9   Y6Y  45  
Y6Y  H10  H10  H  0  1  N  N  N  127.887  146.895  149.669   -9.157  -0.363  -2.600  H10  Y6Y  46  
Y6Y  H11  H11  H  0  1  N  N  N  126.101  146.892  149.474   -9.332  -1.887  -1.698  H11  Y6Y  47  
Y6Y  H12  H12  H  0  1  N  N  N  127.093  145.619  148.685  -10.735  -0.812  -1.908  H12  Y6Y  48  
Y6Y  H13  H13  H  0  1  N  N  N  125.669  158.156  149.567    1.406   0.363  -1.259  H13  Y6Y  49  
Y6Y  H14  H14  H  0  1  N  N  N  125.544  157.777  151.319    1.295  -1.390  -1.547  H14  Y6Y  50  
Y6Y  H15  H15  H  0  1  N  N  N  128.667  163.920  152.202    7.405  -1.742   1.046  H15  Y6Y  51  
Y6Y  H16  H16  H  0  1  N  N  N  126.619  165.032  152.184    9.342   0.533   0.641  H16  Y6Y  52  
Y6Y  H17  H17  H  0  1  N  N  N  126.261  163.946  150.799    9.346  -0.748   1.886  H17  Y6Y  53  
Y6Y  H18  H18  H  0  1  N  N  N  126.389  166.787  150.748   10.816  -0.681  -0.615  H18  Y6Y  54  
Y6Y  H19  H19  H  0  1  N  N  N  126.316  165.687  149.329   10.821  -1.962   0.630  H19  Y6Y  55  
Y6Y  H20  H20  H  0  1  N  N  N  128.484  166.152  148.808    9.813  -2.331  -1.925  H20  Y6Y  56  
Y6Y  H21  H21  H  0  1  N  N  N  128.509  167.357  150.140    9.217  -3.236  -0.498  H21  Y6Y  57  
Y6Y  H22  H22  H  0  1  N  N  N  130.036  165.012  150.060    7.192  -2.214  -1.306  H22  Y6Y  58  
Y6Y  H23  H23  H  0  1  N  N  N  129.646  165.942  151.547    8.041  -0.703  -1.769  H23  Y6Y  59  
Y6Y  H24  H24  H  0  1  N  N  N  126.526  161.414  147.869    3.124   1.883  -2.141  H24  Y6Y  60  
Y6Y  H25  H25  H  0  1  N  N  N  129.059  159.379  145.253    2.777   5.306   0.179  H25  Y6Y  61  
Y6Y  H26  H26  H  0  1  N  N  N  130.115  158.208  147.160    3.505   4.096   2.195  H26  Y6Y  62  
Y6Y  H27  H27  H  0  1  N  N  N  129.355  158.681  149.446    4.061   1.680   2.030  H27  Y6Y  63  
Y6Y  H28  H28  H  0  1  N  N  N  129.356  155.706  149.956   -0.486  -0.338  -1.817  H28  Y6Y  64  
#   #
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
Y6Y  C24  N3   DOUB  Y  N   1  
Y6Y  C24  C25  SING  Y  N   2  
Y6Y  N3   C23  SING  Y  N   3  
Y6Y  O    S    DOUB  N  N   4  
Y6Y  O1   S    DOUB  N  N   5  
Y6Y  C9   C8   DOUB  Y  N   6  
Y6Y  C9   C10  SING  Y  N   7  
Y6Y  C25  C26  DOUB  Y  N   8  
Y6Y  C8   C7   SING  Y  N   9  
Y6Y  S    C10  SING  N  N  10  
Y6Y  S    C13  SING  N  N  11  
Y6Y  C23  C22  DOUB  Y  N  12  
Y6Y  C10  C11  DOUB  Y  N  13  
Y6Y  C26  C22  SING  Y  N  14  
Y6Y  C7   C6   SING  N  N  15  
Y6Y  C7   C12  DOUB  Y  N  16  
Y6Y  C22  N2   SING  N  N  17  
Y6Y  C11  C12  SING  Y  N  18  
Y6Y  C6   C5   DOUB  Y  N  19  
Y6Y  C6   C1   SING  Y  N  20  
Y6Y  C    C1   SING  N  N  21  
Y6Y  C5   C4   SING  Y  N  22  
Y6Y  C1   C2   DOUB  Y  N  23  
Y6Y  C4   C3   DOUB  Y  N  24  
Y6Y  C2   C3   SING  Y  N  25  
Y6Y  C20  C19  SING  N  N  26  
Y6Y  C20  C21  SING  N  N  27  
Y6Y  C3   O2   SING  N  N  28  
Y6Y  S1   C16  SING  N  N  29  
Y6Y  S1   C17  SING  N  N  30  
Y6Y  N2   C16  SING  Y  N  31  
Y6Y  N2   C15  SING  Y  N  32  
Y6Y  C19  C18  SING  N  N  33  
Y6Y  O2   C14  SING  N  N  34  
Y6Y  C14  C15  SING  N  N  35  
Y6Y  C21  C17  SING  N  N  36  
Y6Y  C16  N1   DOUB  Y  N  37  
Y6Y  C15  N    DOUB  Y  N  38  
Y6Y  C18  C17  SING  N  N  39  
Y6Y  N1   N    SING  Y  N  40  
Y6Y  C8   H1   SING  N  N  41  
Y6Y  C5   H2   SING  N  N  42  
Y6Y  C2   H3   SING  N  N  43  
Y6Y  C9   H4   SING  N  N  44  
Y6Y  C11  H5   SING  N  N  45  
Y6Y  C    H6   SING  N  N  46  
Y6Y  C    H7   SING  N  N  47  
Y6Y  C    H8   SING  N  N  48  
Y6Y  C12  H9   SING  N  N  49  
Y6Y  C13  H10  SING  N  N  50  
Y6Y  C13  H11  SING  N  N  51  
Y6Y  C13  H12  SING  N  N  52  
Y6Y  C14  H13  SING  N  N  53  
Y6Y  C14  H14  SING  N  N  54  
Y6Y  C17  H15  SING  N  N  55  
Y6Y  C18  H16  SING  N  N  56  
Y6Y  C18  H17  SING  N  N  57  
Y6Y  C19  H18  SING  N  N  58  
Y6Y  C19  H19  SING  N  N  59  
Y6Y  C20  H20  SING  N  N  60  
Y6Y  C20  H21  SING  N  N  61  
Y6Y  C21  H22  SING  N  N  62  
Y6Y  C21  H23  SING  N  N  63  
Y6Y  C23  H24  SING  N  N  64  
Y6Y  C24  H25  SING  N  N  65  
Y6Y  C25  H26  SING  N  N  66  
Y6Y  C26  H27  SING  N  N  67  
Y6Y  C4   H28  SING  N  N  68  
#   #
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
Y6Y  InChI             InChI                 1.03   "InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3"  
Y6Y  InChIKey          InChI                 1.03   UJGTUKMAJVCBIS-UHFFFAOYSA-N  
Y6Y  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O"  
Y6Y  SMILES            CACTVS                3.385  "Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O"  
Y6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5"  
Y6Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5"  
#
_pdbx_chem_comp_identifier.comp_id          Y6Y
_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-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y6Y  "Create component"  2021-02-08  RCSB  
Y6Y  "Initial release"   2021-09-15  RCSB  
##
