data_Y36
#

_chem_comp.id                                   Y36
_chem_comp.name                                 "N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H30 N6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-30
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       542.652
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y36
_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       7JKX
_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
Y36  C1   C1   C  0  1  Y  N  N   9.611   -7.446   0.904   1.511   2.075   0.590  C1   Y36   1  
Y36  C2   C2   C  0  1  Y  N  N  10.762   -6.651   1.109   1.848   0.736   0.599  C2   Y36   2  
Y36  C3   C3   C  0  1  Y  N  N  11.612   -6.353   0.045   0.864  -0.238   0.403  C3   Y36   3  
Y36  C4   C4   C  0  1  Y  N  N  11.345   -6.827  -1.234  -0.460   0.131   0.197  C4   Y36   4  
Y36  C5   C5   C  0  1  Y  N  N  10.220   -7.607  -1.437  -0.813   1.475   0.185  C5   Y36   5  
Y36  C6   C6   C  0  1  Y  N  N   9.340   -7.939  -0.397   0.175   2.454   0.388  C6   Y36   6  
Y36  C7   C7   C  0  1  Y  N  N   8.285   -8.729  -0.971  -0.512   3.745   0.318  C7   Y36   7  
Y36  C8   C8   C  0  1  Y  N  N   8.584   -8.865  -2.270  -1.810   3.488   0.088  C8   Y36   8  
Y36  C9   C9   C  0  1  N  N  N  10.318   -8.037  -3.950  -3.301   1.487  -0.232  C9   Y36   9  
Y36  C10  C10  C  0  1  Y  N  N   9.953   -6.667  -4.542  -3.694   0.682   0.980  C10  Y36  10  
Y36  C11  C11  C  0  1  Y  N  N  10.264   -6.462  -5.879  -4.996   0.235   1.110  C11  Y36  11  
Y36  C12  C12  C  0  1  Y  N  N   9.873   -5.329  -6.480  -5.347  -0.505   2.228  C12  Y36  12  
Y36  C13  C13  C  0  1  Y  N  N   9.201   -4.363  -5.796  -4.371  -0.769   3.178  C13  Y36  13  
Y36  C14  C14  C  0  1  Y  N  N   8.924   -4.601  -4.455  -3.091  -0.289   2.980  C14  Y36  14  
Y36  C15  C15  C  0  1  Y  N  N  11.855   -8.193  -3.922  -3.189   0.575  -1.426  C15  Y36  15  
Y36  C16  C16  C  0  1  Y  N  N  13.673   -9.526  -3.432  -2.016  -0.090  -3.295  C16  Y36  16  
Y36  C17  C17  C  0  1  Y  N  N  14.548   -8.567  -3.854  -2.958  -1.056  -3.591  C17  Y36  17  
Y36  C18  C18  C  0  1  Y  N  N  14.069   -7.371  -4.301  -4.062  -1.200  -2.764  C18  Y36  18  
Y36  C19  C19  C  0  1  Y  N  N  12.688   -7.171  -4.328  -4.174  -0.366  -1.662  C19  Y36  19  
Y36  C20  C20  C  0  1  N  N  N   9.794   -9.139  -4.914  -4.364   2.554  -0.503  C20  Y36  20  
Y36  C21  C21  C  0  1  N  N  N   9.136   -6.387   4.264   3.774   2.623  -1.603  C21  Y36  21  
Y36  C22  C22  C  0  1  N  N  N   7.700   -5.882   4.247   5.127   2.401  -2.282  C22  Y36  22  
Y36  N1   N1   N  0  1  Y  N  N   9.277   -5.736  -3.841  -2.791   0.408   1.901  N1   Y36  23  
Y36  N2   N2   N  0  1  Y  N  N   9.744   -8.214  -2.604  -2.009   2.135   0.010  N2   Y36  24  
Y36  N3   N3   N  0  1  Y  N  N  12.323   -9.362  -3.495  -2.155   0.687  -2.237  N3   Y36  25  
Y36  N4   N4   N  0  1  N  N  N   8.776   -7.797   1.956   2.494   3.046   0.787  N4   Y36  26  
Y36  C23  C23  C  0  1  N  N  N  12.875   -5.606   0.281   1.235  -1.674   0.414  C23  Y36  27  
Y36  C24  C24  C  0  1  N  N  N  14.042   -6.143  -0.208   1.106  -2.448  -0.760  C24  Y36  28  
Y36  C25  C25  C  0  1  N  N  N  15.260   -5.497  -0.023   1.454  -3.769  -0.727  C25  Y36  29  
Y36  C26  C26  C  0  1  N  N  N  15.324   -4.355   0.623   1.935  -4.328   0.478  C26  Y36  30  
Y36  C27  C27  C  0  1  N  N  N  12.909   -4.493   0.995   1.709  -2.249   1.557  C27  Y36  31  
Y36  C28  C28  C  0  1  N  N  N  16.667   -7.343  -0.803   1.711  -5.976  -1.833  C28  Y36  32  
Y36  S1   S1   S  0  1  N  N  N   9.235   -7.985   3.479   4.018   2.816   0.184  S1   Y36  33  
Y36  O1   O1   O  0  1  N  N  N   8.271   -8.848   4.075   4.443   1.590   0.764  O1   Y36  34  
Y36  O2   O2   O  0  1  N  N  N  10.618   -8.395   3.510   4.695   4.033   0.466  O2   Y36  35  
Y36  N5   N5   N  0  1  N  N  N  16.459   -5.965  -0.537   1.336  -4.560  -1.876  N5   Y36  36  
Y36  N6   N6   N  0  1  N  N  N  14.169   -3.858   1.151   2.046  -3.565   1.582  N6   Y36  37  
Y36  C29  C29  C  0  1  N  N  N  14.244   -2.643   1.940   2.546  -4.159   2.824  C29  Y36  38  
Y36  O3   O3   O  0  1  N  N  N  16.408   -3.719   0.723   2.249  -5.506   0.520  O3   Y36  39  
Y36  H1   H1   H  0  1  N  N  N  10.984   -6.272   2.096   2.874   0.440   0.758  H1   Y36  40  
Y36  H2   H2   H  0  1  N  N  N  12.005   -6.591  -2.056  -1.214  -0.627   0.045  H2   Y36  41  
Y36  H3   H3   H  0  1  N  N  N   7.424   -9.132  -0.458  -0.061   4.720   0.430  H3   Y36  42  
Y36  H4   H4   H  0  1  N  N  N   7.982   -9.422  -2.972  -2.582   4.236  -0.016  H4   Y36  43  
Y36  H5   H5   H  0  1  N  N  N  10.816   -7.209  -6.430  -5.730   0.460   0.350  H5   Y36  44  
Y36  H6   H6   H  0  1  N  N  N  10.095   -5.180  -7.526  -6.356  -0.867   2.357  H6   Y36  45  
Y36  H7   H7   H  0  1  N  N  N   8.895   -3.446  -6.277  -4.610  -1.342   4.062  H7   Y36  46  
Y36  H8   H8   H  0  1  N  N  N   8.405   -3.842  -3.888  -2.326  -0.490   3.715  H8   Y36  47  
Y36  H9   H9   H  0  1  N  N  N  14.066  -10.449  -3.033  -1.156   0.031  -3.936  H9   Y36  48  
Y36  H10  H10  H  0  1  N  N  N  15.611   -8.754  -3.834  -2.839  -1.689  -4.458  H10  Y36  49  
Y36  H11  H11  H  0  1  N  N  N  14.745   -6.594  -4.628  -4.814  -1.947  -2.971  H11  Y36  50  
Y36  H12  H12  H  0  1  N  N  N  12.277   -6.230  -4.662  -5.021  -0.450  -0.997  H12  Y36  51  
Y36  H13  H13  H  0  1  N  N  N  10.045  -10.131  -4.509  -5.325   2.072  -0.683  H13  Y36  52  
Y36  H14  H14  H  0  1  N  N  N   8.702   -9.049  -5.014  -4.444   3.214   0.361  H14  Y36  53  
Y36  H15  H15  H  0  1  N  N  N  10.264   -9.016  -5.901  -4.079   3.136  -1.379  H15  Y36  54  
Y36  H16  H16  H  0  1  N  N  N   9.479   -6.472   5.306   3.309   3.523  -2.005  H16  Y36  55  
Y36  H17  H17  H  0  1  N  N  N   9.778   -5.676   3.723   3.128   1.765  -1.791  H17  Y36  56  
Y36  H18  H18  H  0  1  N  N  N   7.652   -4.897   4.733   5.592   1.501  -1.880  H18  Y36  57  
Y36  H19  H19  H  0  1  N  N  N   7.355   -5.794   3.206   4.980   2.285  -3.356  H19  Y36  58  
Y36  H20  H20  H  0  1  N  N  N   7.056   -6.590   4.789   5.773   3.258  -2.094  H20  Y36  59  
Y36  H21  H21  H  0  1  N  N  N   8.066   -7.093   1.978   2.283   3.857   1.277  H21  Y36  60  
Y36  H22  H22  H  0  1  N  N  N  14.013   -7.080  -0.744   0.737  -2.003  -1.671  H22  Y36  61  
Y36  H23  H23  H  0  1  N  N  N  12.015   -4.084   1.441   1.811  -1.654   2.452  H23  Y36  62  
Y36  H24  H24  H  0  1  N  N  N  17.681   -7.491  -1.204   2.763  -6.064  -1.559  H24  Y36  63  
Y36  H25  H25  H  0  1  N  N  N  16.554   -7.917   0.128   1.099  -6.491  -1.093  H25  Y36  64  
Y36  H26  H26  H  0  1  N  N  N  15.927   -7.690  -1.540   1.552  -6.424  -2.813  H26  Y36  65  
Y36  H27  H27  H  0  1  N  N  N  17.169   -5.693   0.113   1.005  -4.171  -2.701  H27  Y36  66  
Y36  H28  H28  H  0  1  N  N  N  13.238   -2.372   2.293   2.770  -5.213   2.658  H28  Y36  67  
Y36  H29  H29  H  0  1  N  N  N  14.904   -2.808   2.804   3.452  -3.639   3.137  H29  Y36  68  
Y36  H30  H30  H  0  1  N  N  N  14.647   -1.828   1.321   1.787  -4.067   3.601  H30  Y36  69  
#   #
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
Y36  C12  C11  DOUB  Y  N   1  
Y36  C12  C13  SING  Y  N   2  
Y36  C11  C10  SING  Y  N   3  
Y36  C13  C14  DOUB  Y  N   4  
Y36  C20  C9   SING  N  N   5  
Y36  C10  C9   SING  N  N   6  
Y36  C10  N1   DOUB  Y  N   7  
Y36  C14  N1   SING  Y  N   8  
Y36  C19  C18  DOUB  Y  N   9  
Y36  C19  C15  SING  Y  N  10  
Y36  C18  C17  SING  Y  N  11  
Y36  C9   C15  SING  N  N  12  
Y36  C9   N2   SING  N  N  13  
Y36  C15  N3   DOUB  Y  N  14  
Y36  C17  C16  DOUB  Y  N  15  
Y36  N3   C16  SING  Y  N  16  
Y36  N2   C8   SING  Y  N  17  
Y36  N2   C5   SING  Y  N  18  
Y36  C8   C7   DOUB  Y  N  19  
Y36  C5   C4   DOUB  Y  N  20  
Y36  C5   C6   SING  Y  N  21  
Y36  C4   C3   SING  Y  N  22  
Y36  C7   C6   SING  Y  N  23  
Y36  C28  N5   SING  N  N  24  
Y36  N5   C25  SING  N  N  25  
Y36  C6   C1   DOUB  Y  N  26  
Y36  C24  C25  DOUB  N  N  27  
Y36  C24  C23  SING  N  N  28  
Y36  C25  C26  SING  N  N  29  
Y36  C3   C23  SING  N  N  30  
Y36  C3   C2   DOUB  Y  N  31  
Y36  C23  C27  DOUB  N  N  32  
Y36  C26  O3   DOUB  N  N  33  
Y36  C26  N6   SING  N  N  34  
Y36  C1   C2   SING  Y  N  35  
Y36  C1   N4   SING  N  N  36  
Y36  C27  N6   SING  N  N  37  
Y36  N6   C29  SING  N  N  38  
Y36  N4   S1   SING  N  N  39  
Y36  S1   O2   DOUB  N  N  40  
Y36  S1   O1   DOUB  N  N  41  
Y36  S1   C21  SING  N  N  42  
Y36  C22  C21  SING  N  N  43  
Y36  C2   H1   SING  N  N  44  
Y36  C4   H2   SING  N  N  45  
Y36  C7   H3   SING  N  N  46  
Y36  C8   H4   SING  N  N  47  
Y36  C11  H5   SING  N  N  48  
Y36  C12  H6   SING  N  N  49  
Y36  C13  H7   SING  N  N  50  
Y36  C14  H8   SING  N  N  51  
Y36  C16  H9   SING  N  N  52  
Y36  C17  H10  SING  N  N  53  
Y36  C18  H11  SING  N  N  54  
Y36  C19  H12  SING  N  N  55  
Y36  C20  H13  SING  N  N  56  
Y36  C20  H14  SING  N  N  57  
Y36  C20  H15  SING  N  N  58  
Y36  C21  H16  SING  N  N  59  
Y36  C21  H17  SING  N  N  60  
Y36  C22  H18  SING  N  N  61  
Y36  C22  H19  SING  N  N  62  
Y36  C22  H20  SING  N  N  63  
Y36  N4   H21  SING  N  N  64  
Y36  C24  H22  SING  N  N  65  
Y36  C27  H23  SING  N  N  66  
Y36  C28  H24  SING  N  N  67  
Y36  C28  H25  SING  N  N  68  
Y36  C28  H26  SING  N  N  69  
Y36  N5   H27  SING  N  N  70  
Y36  C29  H28  SING  N  N  71  
Y36  C29  H29  SING  N  N  72  
Y36  C29  H30  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
Y36  SMILES            ACDLabs               12.01  "c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O"  
Y36  InChI             InChI                 1.03   "InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3"  
Y36  InChIKey          InChI                 1.03   LWAOKJXRYBDGOH-UHFFFAOYSA-N  
Y36  SMILES_CANONICAL  CACTVS                3.385  "CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC"  
Y36  SMILES            CACTVS                3.385  "CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC"  
Y36  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C"  
Y36  SMILES            "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C"  
#   #
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
Y36  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide"  
Y36  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-5-(methylamino)-6-oxidanylidene-pyridin-3-yl]indol-4-yl]ethanesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y36  "Create component"  2020-07-30  RCSB  
Y36  "Initial release"   2021-06-23  RCSB  
##
