data_YDA
#

_chem_comp.id                                   YDA
_chem_comp.name                                 "1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H34 N10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-22
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       542.635
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YDA
_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       7LTZ
_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
YDA  N1   N1   N  0  1  N  N  N  -11.382   8.195  -16.372    0.176  -3.991  -0.479  N1   YDA   1  
YDA  N3   N2   N  0  1  Y  N  N  -14.918   9.156   -9.177    5.852   0.702  -1.257  N3   YDA   2  
YDA  C4   C1   C  0  1  N  N  N   -9.890   9.264  -18.135   -2.059  -5.130  -0.225  C4   YDA   3  
YDA  C5   C2   C  0  1  N  N  N  -10.900   7.615  -18.801   -0.653  -5.630   1.249  C5   YDA   4  
YDA  C6   C3   C  0  1  N  N  N  -10.899   9.110  -15.323    1.584  -4.219  -0.766  C6   YDA   5  
YDA  C7   C4   C  0  1  N  N  N  -12.003   9.618  -14.396    2.309  -3.026  -1.355  C7   YDA   6  
YDA  C8   C5   C  0  1  N  N  R  -12.698   8.582  -13.513    2.427  -1.898  -0.325  C8   YDA   7  
YDA  C10  C6   C  0  1  Y  N  N  -14.090   9.608  -10.175    5.323   0.541  -0.032  C10  YDA   8  
YDA  C13  C7   C  0  1  N  N  N  -14.391  12.339   -6.657    9.061   2.104   1.417  C13  YDA   9  
YDA  C15  C8   C  0  1  Y  N  N  -13.842  10.937   -9.944    6.025   1.315   0.848  C15  YDA  10  
YDA  C17  C9   C  0  1  Y  N  N  -15.114   7.942  -14.010    1.168   0.205  -0.855  C17  YDA  11  
YDA  C20  C10  C  0  1  Y  N  N  -16.707   5.838  -16.750   -2.447   1.170  -0.479  C20  YDA  12  
YDA  C21  C11  C  0  1  Y  N  N  -17.265   5.168  -18.895   -4.714   1.341  -0.091  C21  YDA  13  
YDA  C22  C12  C  0  1  Y  N  N  -15.800   5.356  -20.896   -7.093   1.486   0.316  C22  YDA  14  
YDA  C24  C13  C  0  1  N  N  N  -12.471   6.631  -21.568  -10.637   1.992   0.811  C24  YDA  15  
YDA  C26  C14  C  0  1  Y  N  N  -18.806   4.912  -17.235   -3.644   3.173  -0.993  C26  YDA  16  
YDA  C28  C15  C  0  1  Y  N  N  -14.342   6.421  -16.168   -1.200  -0.921   0.059  C28  YDA  17  
YDA  C1   C16  C  0  1  Y  N  N  -13.379   7.098  -15.428   -0.024  -1.645   0.092  C1   YDA  18  
YDA  C11  C17  C  0  1  N  N  N  -14.609  12.515   -8.152    7.984   2.879   0.656  C11  YDA  19  
YDA  C12  C18  C  0  1  N  N  N  -13.536  13.450   -8.692    7.308   3.875   1.601  C12  YDA  20  
YDA  C14  C19  C  0  1  N  N  N  -15.977  13.135   -8.412    8.626   3.636  -0.508  C14  YDA  21  
YDA  C16  C20  C  0  1  Y  N  N  -13.761   7.847  -14.315    1.147  -1.088  -0.362  C16  YDA  22  
YDA  C18  C21  C  0  1  Y  N  N  -16.076   7.294  -14.784    0.001   0.942  -0.894  C18  YDA  23  
YDA  C19  C22  C  0  1  Y  N  N  -15.702   6.503  -15.876   -1.191   0.382  -0.437  C19  YDA  24  
YDA  C2   C23  C  0  1  N  N  N  -11.919   6.964  -15.781   -0.031  -3.058   0.637  C2   YDA  25  
YDA  C23  C24  C  0  1  Y  N  N  -15.589   5.209  -22.268   -7.252   2.797  -0.157  C23  YDA  26  
YDA  C25  C25  C  0  1  Y  N  N  -14.647   5.948  -20.406   -8.309   1.039   0.721  C25  YDA  27  
YDA  C27  C26  C  0  1  Y  N  N  -17.945   5.434  -16.288   -2.448   2.477  -0.974  C27  YDA  28  
YDA  C3   C27  C  0  1  N  N  N  -10.379   7.988  -17.392   -0.525  -5.260  -0.241  C3   YDA  29  
YDA  C9   C28  C  0  1  N  N  N  -13.622   8.718  -11.250    4.176  -0.323   0.305  C9   YDA  30  
YDA  N10  N3   N  0  1  Y  N  N  -18.486   4.772  -18.522   -4.744   2.582  -0.556  N10  YDA  31  
YDA  N2   N4   N  0  1  N  N  N  -13.290   9.305  -12.392    3.565  -1.039  -0.659  N2   YDA  32  
YDA  N4   N5   N  0  1  Y  N  N  -15.167  10.145   -8.337    6.839   1.526  -1.194  N4   YDA  33  
YDA  N5   N6   N  0  1  Y  N  N  -14.533  11.233   -8.818    6.984   1.942   0.137  N5   YDA  34  
YDA  N6   N7   N  0  1  Y  N  N  -16.369   5.694  -18.052   -3.591   0.641  -0.050  N6   YDA  35  
YDA  N7   N8   N  0  1  N  N  N  -16.964   5.000  -20.219   -5.887   0.760   0.357  N7   YDA  36  
YDA  N8   N9   N  0  1  Y  N  N  -14.395   5.638  -22.632   -8.513   3.126  -0.041  N8   YDA  37  
YDA  N9   N10  N  0  1  Y  N  N  -13.829   6.100  -21.478   -9.203   2.041   0.515  N9   YDA  38  
YDA  O1   O1   O  0  1  N  N  N  -10.973   9.042  -19.082   -2.008  -6.000   0.924  O1   YDA  39  
YDA  O2   O2   O  0  1  N  N  N  -13.553   7.499  -11.090    3.781  -0.389   1.454  O2   YDA  40  
YDA  H2   H2   H  0  1  N  N  N   -8.880   9.187  -18.565   -2.414  -4.124  -0.001  H2   YDA  41  
YDA  H3   H3   H  0  1  N  N  N   -9.971  10.194  -17.553   -2.548  -5.571  -1.093  H3   YDA  42  
YDA  H4   H4   H  0  1  N  N  N  -11.870   7.096  -18.809   -0.027  -6.470   1.551  H4   YDA  43  
YDA  H5   H5   H  0  1  N  N  N  -10.182   7.061  -19.424   -0.576  -4.777   1.923  H5   YDA  44  
YDA  H6   H6   H  0  1  N  N  N  -10.152   8.578  -14.715    2.084  -4.503   0.161  H6   YDA  45  
YDA  H7   H7   H  0  1  N  N  N  -10.427   9.977  -15.808    1.664  -5.051  -1.465  H7   YDA  46  
YDA  H8   H8   H  0  1  N  N  N  -11.558  10.374  -13.733    3.307  -3.331  -1.669  H8   YDA  47  
YDA  H9   H9   H  0  1  N  N  N  -12.773  10.089  -15.024    1.756  -2.663  -2.222  H9   YDA  48  
YDA  H10  H10  H  0  1  N  N  N  -11.953   7.860  -13.148    2.565  -2.322   0.670  H10  YDA  49  
YDA  H11  H11  H  0  1  N  N  N  -14.451  13.318   -6.159    8.604   1.565   2.247  H11  YDA  50  
YDA  H12  H12  H  0  1  N  N  N  -15.166  11.673   -6.249    9.543   1.395   0.744  H12  YDA  51  
YDA  H13  H13  H  0  1  N  N  N  -13.399  11.898   -6.481    9.806   2.801   1.803  H13  YDA  52  
YDA  H14  H14  H  0  1  N  N  N  -13.229  11.603  -10.533    5.847   1.406   1.909  H14  YDA  53  
YDA  H15  H15  H  0  1  N  N  N  -15.426   8.528  -13.158    2.093   0.636  -1.208  H15  YDA  54  
YDA  H16  H16  H  0  1  N  N  N  -12.119   6.564  -22.608  -11.175   1.613  -0.058  H16  YDA  55  
YDA  H17  H17  H  0  1  N  N  N  -12.467   7.683  -21.247  -10.810   1.332   1.661  H17  YDA  56  
YDA  H18  H18  H  0  1  N  N  N  -11.805   6.046  -20.916  -10.994   2.994   1.050  H18  YDA  57  
YDA  H19  H19  H  0  1  N  N  N  -19.790   4.601  -16.916   -3.680   4.185  -1.370  H19  YDA  58  
YDA  H20  H20  H  0  1  N  N  N  -14.024   5.809  -16.999   -2.120  -1.362   0.414  H20  YDA  59  
YDA  H21  H21  H  0  1  N  N  N  -13.603  14.421   -8.179    8.052   4.571   1.987  H21  YDA  60  
YDA  H22  H22  H  0  1  N  N  N  -12.544  13.010   -8.515    6.540   4.426   1.059  H22  YDA  61  
YDA  H23  H23  H  0  1  N  N  N  -13.686  13.595   -9.772    6.851   3.335   2.431  H23  YDA  62  
YDA  H24  H24  H  0  1  N  N  N  -16.040  14.110   -7.907    9.107   2.927  -1.181  H24  YDA  63  
YDA  H25  H25  H  0  1  N  N  N  -16.117  13.272   -9.494    7.858   4.188  -1.050  H25  YDA  64  
YDA  H26  H26  H  0  1  N  N  N  -16.761  12.469   -8.022    9.370   4.333  -0.122  H26  YDA  65  
YDA  H27  H27  H  0  1  N  N  N  -17.122   7.404  -14.538    0.012   1.951  -1.278  H27  YDA  66  
YDA  H28  H28  H  0  1  N  N  N  -11.802   6.143  -16.503   -0.991  -3.263   1.112  H28  YDA  67  
YDA  H29  H29  H  0  1  N  N  N  -11.352   6.732  -14.867    0.772  -3.174   1.365  H29  YDA  68  
YDA  H30  H30  H  0  1  N  N  N  -16.316   4.794  -22.950   -6.468   3.427  -0.549  H30  YDA  69  
YDA  H31  H31  H  0  1  N  N  N  -14.442   6.230  -19.384   -8.526   0.065   1.133  H31  YDA  70  
YDA  H32  H32  H  0  1  N  N  N  -18.224   5.521  -15.248   -1.538   2.932  -1.334  H32  YDA  71  
YDA  H33  H33  H  0  1  N  N  N   -9.543   7.347  -17.073   -0.158  -6.074  -0.866  H33  YDA  72  
YDA  H34  H34  H  0  1  N  N  N  -13.453  10.287  -12.489    3.880  -0.987  -1.575  H34  YDA  73  
YDA  H35  H35  H  0  1  N  N  N  -17.673   4.564  -20.774   -5.879  -0.147   0.700  H35  YDA  74  
#   #
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
YDA  N8   C23  DOUB  Y  N   1  
YDA  N8   N9   SING  Y  N   2  
YDA  C23  C22  SING  Y  N   3  
YDA  C24  N9   SING  N  N   4  
YDA  N9   C25  SING  Y  N   5  
YDA  C22  C25  DOUB  Y  N   6  
YDA  C22  N7   SING  N  N   7  
YDA  N7   C21  SING  N  N   8  
YDA  O1   C5   SING  N  N   9  
YDA  O1   C4   SING  N  N  10  
YDA  C21  N10  DOUB  Y  N  11  
YDA  C21  N6   SING  Y  N  12  
YDA  C5   C3   SING  N  N  13  
YDA  N10  C26  SING  Y  N  14  
YDA  C4   C3   SING  N  N  15  
YDA  N6   C20  DOUB  Y  N  16  
YDA  C3   N1   SING  N  N  17  
YDA  C26  C27  DOUB  Y  N  18  
YDA  C20  C27  SING  Y  N  19  
YDA  C20  C19  SING  N  N  20  
YDA  N1   C2   SING  N  N  21  
YDA  N1   C6   SING  N  N  22  
YDA  C28  C19  DOUB  Y  N  23  
YDA  C28  C1   SING  Y  N  24  
YDA  C19  C18  SING  Y  N  25  
YDA  C2   C1   SING  N  N  26  
YDA  C1   C16  DOUB  Y  N  27  
YDA  C6   C7   SING  N  N  28  
YDA  C18  C17  DOUB  Y  N  29  
YDA  C7   C8   SING  N  N  30  
YDA  C16  C17  SING  Y  N  31  
YDA  C16  C8   SING  N  N  32  
YDA  C8   N2   SING  N  N  33  
YDA  N2   C9   SING  N  N  34  
YDA  C9   O2   DOUB  N  N  35  
YDA  C9   C10  SING  N  N  36  
YDA  C10  C15  DOUB  Y  N  37  
YDA  C10  N3   SING  Y  N  38  
YDA  C15  N5   SING  Y  N  39  
YDA  N3   N4   DOUB  Y  N  40  
YDA  N5   N4   SING  Y  N  41  
YDA  N5   C11  SING  N  N  42  
YDA  C12  C11  SING  N  N  43  
YDA  C14  C11  SING  N  N  44  
YDA  C11  C13  SING  N  N  45  
YDA  C4   H2   SING  N  N  46  
YDA  C4   H3   SING  N  N  47  
YDA  C5   H4   SING  N  N  48  
YDA  C5   H5   SING  N  N  49  
YDA  C6   H6   SING  N  N  50  
YDA  C6   H7   SING  N  N  51  
YDA  C7   H8   SING  N  N  52  
YDA  C7   H9   SING  N  N  53  
YDA  C8   H10  SING  N  N  54  
YDA  C13  H11  SING  N  N  55  
YDA  C13  H12  SING  N  N  56  
YDA  C13  H13  SING  N  N  57  
YDA  C15  H14  SING  N  N  58  
YDA  C17  H15  SING  N  N  59  
YDA  C24  H16  SING  N  N  60  
YDA  C24  H17  SING  N  N  61  
YDA  C24  H18  SING  N  N  62  
YDA  C26  H19  SING  N  N  63  
YDA  C28  H20  SING  N  N  64  
YDA  C12  H21  SING  N  N  65  
YDA  C12  H22  SING  N  N  66  
YDA  C12  H23  SING  N  N  67  
YDA  C14  H24  SING  N  N  68  
YDA  C14  H25  SING  N  N  69  
YDA  C14  H26  SING  N  N  70  
YDA  C18  H27  SING  N  N  71  
YDA  C2   H28  SING  N  N  72  
YDA  C2   H29  SING  N  N  73  
YDA  C23  H30  SING  N  N  74  
YDA  C25  H31  SING  N  N  75  
YDA  C27  H32  SING  N  N  76  
YDA  C3   H33  SING  N  N  77  
YDA  N2   H34  SING  N  N  78  
YDA  N7   H35  SING  N  N  79  
#   #
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
YDA  InChI             InChI                 1.03   "InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1"  
YDA  InChIKey          InChI                 1.03   JSAQBOQCZJHWMA-XMMPIXPASA-N  
YDA  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1"  
YDA  SMILES            CACTVS                3.385  "Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1"  
YDA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)n1cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6"  
YDA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)n1cc(nn1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6"  
#
_pdbx_chem_comp_identifier.comp_id          YDA
_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       "1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-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
YDA  "Create component"  2021-02-22  RCSB  
YDA  "Initial release"   2022-01-12  RCSB  
##
