data_YHY
#

_chem_comp.id                                   YHY
_chem_comp.name                                 "N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H27 F N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-10
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       394.485
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YHY
_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       7LZD
_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
YHY  C1   C1   C  0  1  N  N  N  -11.198  35.284   9.082   8.359   1.447   0.047  C1   YHY   1  
YHY  N2   N1   N  0  1  N  N  N   -9.919  34.898   9.743   7.018   1.993  -0.204  N2   YHY   2  
YHY  C3   C2   C  0  1  N  N  N   -9.988  35.221  11.195   7.032   2.922  -1.342  C3   YHY   3  
YHY  C4   C3   C  0  1  N  N  N   -9.486  33.489   9.454   6.042   0.916  -0.417  C4   YHY   4  
YHY  C5   C4   C  0  1  N  N  N   -8.292  33.087  10.327   4.660   1.521  -0.675  C5   YHY   5  
YHY  C6   C5   C  0  1  N  N  N   -7.702  31.731   9.935   3.637   0.394  -0.835  C6   YHY   6  
YHY  C8   C6   C  0  1  N  N  N   -8.674  31.897   7.665   4.917  -1.054   0.627  C8   YHY   7  
YHY  N7   N2   N  0  1  N  N  N   -7.537  31.446   8.495   3.613  -0.424   0.384  N7   YHY   8  
YHY  C9   C7   C  0  1  N  N  N   -9.030  33.349   7.996   5.978   0.030   0.831  C9   YHY   9  
YHY  C10  C8   C  0  1  Y  N  N   -6.970  30.165   8.203   2.598  -1.382   0.325  C10  YHY  10  
YHY  C11  C9   C  0  1  Y  N  N   -6.004  29.593   9.067   1.286  -0.990   0.102  C11  YHY  11  
YHY  C12  C10  C  0  1  Y  N  N   -5.398  28.366   8.808   0.280  -1.945   0.044  C12  YHY  12  
YHY  C13  C11  C  0  1  Y  N  N   -5.760  27.667   7.667   0.590  -3.289   0.208  C13  YHY  13  
YHY  C14  C12  C  0  1  Y  N  N   -6.724  28.188   6.829   1.898  -3.676   0.430  C14  YHY  14  
YHY  C15  C13  C  0  1  Y  N  N   -7.316  29.411   7.074   2.902  -2.729   0.483  C15  YHY  15  
YHY  N16  N3   N  0  1  N  N  N   -4.429  27.937   9.718  -1.044  -1.554  -0.179  N16  YHY  16  
YHY  C17  C14  C  0  1  N  N  N   -4.223  26.648  10.051  -1.500  -0.394   0.333  C17  YHY  17  
YHY  O18  O1   O  0  1  N  N  N   -4.878  25.718   9.562  -0.739   0.353   0.918  O18  YHY  18  
YHY  C19  C15  C  0  1  Y  N  N   -3.179  26.326  11.019  -2.916  -0.032   0.185  C19  YHY  19  
YHY  C20  C16  C  0  1  Y  N  N   -2.498  27.148  11.863  -3.491   1.108   0.651  C20  YHY  20  
YHY  C21  C17  C  0  1  Y  N  N   -1.604  26.340  12.601  -4.862   1.073   0.303  C21  YHY  21  
YHY  C22  C18  C  0  1  Y  N  N   -1.787  25.014  12.160  -5.081  -0.134  -0.389  C22  YHY  22  
YHY  C23  C19  C  0  1  Y  N  N   -1.052  23.961  12.703  -6.357  -0.437  -0.855  C23  YHY  23  
YHY  C24  C20  C  0  1  N  N  N   -1.303  22.563  12.168  -6.602  -1.726  -1.597  C24  YHY  24  
YHY  C25  C21  C  0  1  Y  N  N   -0.118  24.222  13.664  -7.395   0.441  -0.639  C25  YHY  25  
YHY  C26  C22  C  0  1  Y  N  N    0.071  25.546  14.107  -7.185   1.633   0.043  C26  YHY  26  
YHY  C27  C23  C  0  1  Y  N  N   -0.652  26.601  13.585  -5.933   1.956   0.514  C27  YHY  27  
YHY  F28  F1   F  0  1  N  N  N   -0.457  27.887  14.021  -5.735   3.116   1.177  F28  YHY  28  
YHY  N29  N4   N  0  1  Y  N  N   -2.763  25.028  11.212  -3.875  -0.793  -0.456  N29  YHY  29  
YHY  H1   H1   H  0  1  N  N  N  -11.446  36.324   9.341   9.047   2.263   0.270  H1   YHY  30  
YHY  H2   H2   H  0  1  N  N  N  -11.089  35.194   7.991   8.319   0.763   0.894  H2   YHY  31  
YHY  H3   H3   H  0  1  N  N  N  -12.004  34.619   9.426   8.704   0.912  -0.837  H3   YHY  32  
YHY  H5   H5   H  0  1  N  N  N   -9.043  34.935  11.680   7.301   2.382  -2.249  H5   YHY  33  
YHY  H6   H6   H  0  1  N  N  N  -10.154  36.301  11.323   6.044   3.365  -1.462  H6   YHY  34  
YHY  H7   H7   H  0  1  N  N  N  -10.819  34.666  11.655   7.763   3.710  -1.158  H7   YHY  35  
YHY  H8   H8   H  0  1  N  N  N  -10.322  32.799   9.641   6.344   0.316  -1.275  H8   YHY  36  
YHY  H9   H9   H  0  1  N  N  N   -7.509  33.853  10.227   4.376   2.153   0.167  H9   YHY  37  
YHY  H10  H10  H  0  1  N  N  N   -8.624  33.037  11.375   4.689   2.119  -1.585  H10  YHY  38  
YHY  H11  H11  H  0  1  N  N  N   -8.360  30.954  10.351   2.649   0.822  -1.004  H11  YHY  39  
YHY  H12  H12  H  0  1  N  N  N   -6.708  31.658  10.401   3.913  -0.229  -1.685  H12  YHY  40  
YHY  H13  H13  H  0  1  N  N  N   -9.545  31.255   7.863   4.859  -1.677   1.519  H13  YHY  41  
YHY  H14  H14  H  0  1  N  N  N   -8.399  31.824   6.602   5.188  -1.670  -0.230  H14  YHY  42  
YHY  H15  H15  H  0  1  N  N  N   -8.145  33.981   7.835   6.949  -0.438   0.995  H15  YHY  43  
YHY  H16  H16  H  0  1  N  N  N   -9.843  33.680   7.332   5.716   0.638   1.696  H16  YHY  44  
YHY  H17  H17  H  0  1  N  N  N   -5.726  30.130   9.962   1.047   0.056  -0.024  H17  YHY  45  
YHY  H18  H18  H  0  1  N  N  N   -5.291  26.722   7.436  -0.192  -4.032   0.163  H18  YHY  46  
YHY  H19  H19  H  0  1  N  N  N   -7.024  27.624   5.958   2.137  -4.722   0.553  H19  YHY  47  
YHY  H20  H20  H  0  1  N  N  N   -8.056  29.792   6.386   3.924  -3.034   0.656  H20  YHY  48  
YHY  H21  H21  H  0  1  N  N  N   -3.852  28.630  10.149  -1.634  -2.118  -0.703  H21  YHY  49  
YHY  H22  H22  H  0  1  N  N  N   -2.618  28.218  11.952  -2.991   1.899   1.191  H22  YHY  50  
YHY  H23  H23  H  0  1  N  N  N   -0.638  22.372  11.313  -6.874  -2.507  -0.887  H23  YHY  51  
YHY  H24  H24  H  0  1  N  N  N   -1.102  21.826  12.960  -7.413  -1.585  -2.312  H24  YHY  52  
YHY  H25  H25  H  0  1  N  N  N   -2.351  22.477  11.844  -5.696  -2.017  -2.128  H25  YHY  53  
YHY  H26  H26  H  0  1  N  N  N    0.472  23.419  14.082  -8.383   0.201  -1.003  H26  YHY  54  
YHY  H27  H27  H  0  1  N  N  N    0.802  25.742  14.877  -8.010   2.311   0.204  H27  YHY  55  
YHY  H28  H28  H  0  1  N  N  N   -3.120  24.226  10.733  -3.724  -1.652  -0.880  H28  YHY  56  
#   #
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
YHY  C14  C15  DOUB  Y  N   1  
YHY  C14  C13  SING  Y  N   2  
YHY  C15  C10  SING  Y  N   3  
YHY  C8   C9   SING  N  N   4  
YHY  C8   N7   SING  N  N   5  
YHY  C13  C12  DOUB  Y  N   6  
YHY  C9   C4   SING  N  N   7  
YHY  C10  N7   SING  N  N   8  
YHY  C10  C11  DOUB  Y  N   9  
YHY  N7   C6   SING  N  N  10  
YHY  C12  C11  SING  Y  N  11  
YHY  C12  N16  SING  N  N  12  
YHY  C1   N2   SING  N  N  13  
YHY  C4   N2   SING  N  N  14  
YHY  C4   C5   SING  N  N  15  
YHY  O18  C17  DOUB  N  N  16  
YHY  N16  C17  SING  N  N  17  
YHY  N2   C3   SING  N  N  18  
YHY  C6   C5   SING  N  N  19  
YHY  C17  C19  SING  N  N  20  
YHY  C19  N29  SING  Y  N  21  
YHY  C19  C20  DOUB  Y  N  22  
YHY  N29  C22  SING  Y  N  23  
YHY  C20  C21  SING  Y  N  24  
YHY  C22  C21  DOUB  Y  N  25  
YHY  C22  C23  SING  Y  N  26  
YHY  C24  C23  SING  N  N  27  
YHY  C21  C27  SING  Y  N  28  
YHY  C23  C25  DOUB  Y  N  29  
YHY  C27  F28  SING  N  N  30  
YHY  C27  C26  DOUB  Y  N  31  
YHY  C25  C26  SING  Y  N  32  
YHY  C1   H1   SING  N  N  33  
YHY  C1   H2   SING  N  N  34  
YHY  C1   H3   SING  N  N  35  
YHY  C3   H5   SING  N  N  36  
YHY  C3   H6   SING  N  N  37  
YHY  C3   H7   SING  N  N  38  
YHY  C4   H8   SING  N  N  39  
YHY  C5   H9   SING  N  N  40  
YHY  C5   H10  SING  N  N  41  
YHY  C6   H11  SING  N  N  42  
YHY  C6   H12  SING  N  N  43  
YHY  C8   H13  SING  N  N  44  
YHY  C8   H14  SING  N  N  45  
YHY  C9   H15  SING  N  N  46  
YHY  C9   H16  SING  N  N  47  
YHY  C11  H17  SING  N  N  48  
YHY  C13  H18  SING  N  N  49  
YHY  C14  H19  SING  N  N  50  
YHY  C15  H20  SING  N  N  51  
YHY  N16  H21  SING  N  N  52  
YHY  C20  H22  SING  N  N  53  
YHY  C24  H23  SING  N  N  54  
YHY  C24  H24  SING  N  N  55  
YHY  C24  H25  SING  N  N  56  
YHY  C25  H26  SING  N  N  57  
YHY  C26  H27  SING  N  N  58  
YHY  N29  H28  SING  N  N  59  
#   #
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
YHY  SMILES            ACDLabs               12.01  "Fc1ccc(C)c2[NH]c(cc12)C(=O)Nc1cc(ccc1)N1CCC(CC1)N(C)C"  
YHY  InChI             InChI                 1.03   "InChI=1S/C23H27FN4O/c1-15-7-8-20(24)19-14-21(26-22(15)19)23(29)25-16-5-4-6-18(13-16)28-11-9-17(10-12-28)27(2)3/h4-8,13-14,17,26H,9-12H2,1-3H3,(H,25,29)"  
YHY  InChIKey          InChI                 1.03   GBIAQCRLFDZGOQ-UHFFFAOYSA-N  
YHY  SMILES_CANONICAL  CACTVS                3.385  "CN(C)C1CCN(CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3)c2"  
YHY  SMILES            CACTVS                3.385  "CN(C)C1CCN(CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3)c2"  
YHY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CCC(CC4)N(C)C)F"  
YHY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CCC(CC4)N(C)C)F"  
#   #
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
YHY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide"  
YHY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-fluoranyl-7-methyl-1~{H}-indole-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YHY  "Create component"  2021-03-10  RCSB  
YHY  "Initial release"   2021-09-22  RCSB  
##
