data_YWY
#

_chem_comp.id                                   YWY
_chem_comp.name                                 "2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H32 F N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-02
_chem_comp.pdbx_modified_date                   2021-09-24
_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                       513.606
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YWY
_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       7MCE
_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
YWY  C13  C1   C  0  1  Y  N  N  -0.144  -28.513  125.124  -3.962  -0.986   0.403  C13  YWY   1  
YWY  C16  C2   C  0  1  N  N  N   3.418  -20.852  119.419   6.553  -2.207   0.288  C16  YWY   2  
YWY  C20  C3   C  0  1  Y  N  N   0.291  -29.589  125.838  -4.660  -0.617   1.519  C20  YWY   3  
YWY  C21  C4   C  0  1  N  N  N  -2.357  -28.026  123.966  -4.590  -1.303  -2.021  C21  YWY   4  
YWY  C22  C5   C  0  1  N  N  N   1.539  -29.821  126.621  -4.117  -0.479   2.918  C22  YWY   5  
YWY  C24  C6   C  0  1  Y  N  N  -0.304  -25.988  120.480   1.257   2.267   0.794  C24  YWY   6  
YWY  C11  C7   C  0  1  Y  N  N   1.173  -26.472  125.761  -2.118  -2.660   0.498  C11  YWY   7  
YWY  C12  C8   C  0  1  Y  N  N   1.832  -25.300  125.483  -0.783  -2.988   0.417  C12  YWY   8  
YWY  C27  C9   C  0  1  Y  N  N  -3.025  -26.610  120.529   1.940   3.576   3.132  C27  YWY   9  
YWY  C33  C10  C  0  1  N  N  N   4.627  -27.253  120.098  -2.339   1.628  -2.583  C33  YWY  10  
YWY  C1   C11  C  0  1  Y  N  N   3.308  -21.602  123.180   3.820  -2.735  -0.087  C1   YWY  11  
YWY  C2   C12  C  0  1  Y  N  N   3.068  -21.657  121.817   4.276  -1.451  -0.340  C2   YWY  12  
YWY  C3   C13  C  0  1  Y  N  N   2.446  -22.786  121.299   3.371  -0.407  -0.417  C3   YWY  13  
YWY  C4   C14  C  0  1  Y  N  N   2.107  -23.818  122.163   2.019  -0.689  -0.235  C4   YWY  14  
YWY  C5   C15  C  0  1  Y  N  N   2.402  -23.686  123.507   1.630  -2.014   0.017  C5   YWY  15  
YWY  N6   N1   N  0  1  Y  N  N   2.986  -22.595  124.024   2.538  -2.981   0.081  N6   YWY  16  
YWY  C7   C16  C  0  1  Y  N  N   1.258  -25.647  123.161  -0.239  -0.661  -0.012  C7   YWY  17  
YWY  C8   C17  C  0  1  Y  N  N   1.867  -24.871  124.161   0.163  -1.995   0.162  C8   YWY  18  
YWY  C9   C18  C  0  1  Y  N  N   0.633  -26.851  123.452  -1.587  -0.338   0.066  C9   YWY  19  
YWY  C10  C19  C  0  1  Y  N  N   0.561  -27.260  124.794  -2.527  -1.332   0.320  C10  YWY  20  
YWY  C14  C20  C  0  1  N  N  N   3.437  -20.488  120.902   5.749  -1.193  -0.528  C14  YWY  21  
YWY  O15  O1   O  0  1  N  N  N   2.469  -19.432  121.074   6.061   0.130  -0.087  O15  YWY  22  
YWY  N17  N2   N  0  1  Y  N  N  -1.381  -28.848  124.679  -4.868  -0.974  -0.621  N17  YWY  23  
YWY  N18  N3   N  0  1  Y  N  N  -1.682  -30.107  125.068  -6.009  -0.625  -0.139  N18  YWY  24  
YWY  N19  N4   N  0  1  Y  N  N  -0.662  -30.556  125.767  -5.917  -0.401   1.124  N19  YWY  25  
YWY  F23  F1   F  0  1  N  N  N   1.098  -26.845  127.060  -3.035  -3.621   0.745  F23  YWY  26  
YWY  C25  C21  C  0  1  Y  N  N  -1.256  -25.002  120.717   2.476   2.910   0.895  C25  YWY  27  
YWY  C26  C22  C  0  1  Y  N  N  -2.605  -25.313  120.746   2.818   3.565   2.064  C26  YWY  28  
YWY  C28  C23  C  0  1  Y  N  N  -2.094  -27.596  120.272   0.719   2.937   3.029  C28  YWY  29  
YWY  C29  C24  C  0  1  Y  N  N  -0.744  -27.290  120.247   0.377   2.283   1.860  C29  YWY  30  
YWY  C30  C25  C  0  1  N  N  S   1.160  -25.603  120.579   0.884   1.554  -0.480  C30  YWY  31  
YWY  C31  C26  C  0  1  N  N  N   2.172  -26.713  120.207  -0.512   1.995  -0.922  C31  YWY  32  
YWY  C32  C27  C  0  1  N  N  N   3.580  -26.320  120.650  -0.976   1.129  -2.097  C32  YWY  33  
YWY  O34  O2   O  0  1  N  N  N   4.565  -27.306  118.683  -2.236   3.005  -2.953  O34  YWY  34  
YWY  C35  C28  C  0  1  N  N  N   3.328  -27.868  118.285  -1.852   3.870  -1.882  C35  YWY  35  
YWY  C36  C29  C  0  1  N  N  N   2.177  -26.981  118.695  -0.470   3.460  -1.367  C36  YWY  36  
YWY  N37  N5   N  0  1  Y  N  N   1.395  -24.991  121.936   0.888   0.107  -0.249  N37  YWY  37  
YWY  C38  C30  C  0  1  N  N  N   4.804  -19.924  121.276   6.105  -1.334  -2.010  C38  YWY  38  
YWY  H44  H1   H  0  1  N  N  N   4.142  -21.658  119.229   6.299  -2.106   1.344  H44  YWY  39  
YWY  H45  H2   H  0  1  N  N  N   2.410  -21.191  119.138   6.314  -3.216  -0.048  H45  YWY  40  
YWY  H46  H3   H  0  1  N  N  N   3.688  -19.969  118.821   7.618  -2.020   0.152  H46  YWY  41  
YWY  H47  H4   H  0  1  N  N  N  -3.288  -28.596  123.831  -4.297  -0.399  -2.555  H47  YWY  42  
YWY  H48  H5   H  0  1  N  N  N  -2.565  -27.116  124.548  -3.780  -2.032  -2.069  H48  YWY  43  
YWY  H49  H6   H  0  1  N  N  N  -1.952  -27.747  122.982  -5.484  -1.723  -2.481  H49  YWY  44  
YWY  H52  H7   H  0  1  N  N  N   1.510  -30.826  127.068  -3.760   0.539   3.071  H52  YWY  45  
YWY  H51  H8   H  0  1  N  N  N   2.410  -29.741  125.954  -4.906  -0.699   3.637  H51  YWY  46  
YWY  H50  H9   H  0  1  N  N  N   1.617  -29.067  127.418  -3.293  -1.178   3.059  H50  YWY  47  
YWY  H42  H10  H  0  1  N  N  N   2.308  -24.729  126.267  -0.469  -4.013   0.550  H42  YWY  48  
YWY  H55  H11  H  0  1  N  N  N  -4.077  -26.852  120.560   2.207   4.088   4.044  H55  YWY  49  
YWY  H62  H12  H  0  1  N  N  N   4.460  -28.262  120.503  -2.654   1.043  -3.447  H62  YWY  50  
YWY  H63  H13  H  0  1  N  N  N   5.622  -26.896  120.401  -3.072   1.520  -1.783  H63  YWY  51  
YWY  H39  H14  H  0  1  N  N  N   3.777  -20.717  123.584   4.528  -3.548  -0.028  H39  YWY  52  
YWY  H40  H15  H  0  1  N  N  N   2.230  -22.859  120.243   3.705   0.601  -0.612  H40  YWY  53  
YWY  H41  H16  H  0  1  N  N  N   0.212  -27.459  122.665  -1.906   0.686  -0.066  H41  YWY  54  
YWY  H43  H17  H  0  1  N  N  N   2.444  -19.170  121.987   5.587   0.825  -0.562  H43  YWY  55  
YWY  H53  H18  H  0  1  N  N  N  -0.939  -23.982  120.880   3.162   2.901   0.061  H53  YWY  56  
YWY  H54  H19  H  0  1  N  N  N  -3.332  -24.538  120.939   3.771   4.067   2.142  H54  YWY  57  
YWY  H56  H20  H  0  1  N  N  N  -2.420  -28.609  120.090   0.033   2.947   3.863  H56  YWY  58  
YWY  H57  H21  H  0  1  N  N  N  -0.024  -28.069  120.045  -0.578   1.784   1.780  H57  YWY  59  
YWY  H58  H22  H  0  1  N  N  N   1.315  -24.797  119.846   1.606   1.799  -1.258  H58  YWY  60  
YWY  H59  H23  H  0  1  N  N  N   1.883  -27.638  120.727  -1.210   1.886  -0.091  H59  YWY  61  
YWY  H60  H24  H  0  1  N  N  N   3.626  -26.345  121.749  -1.062   0.092  -1.773  H60  YWY  62  
YWY  H61  H25  H  0  1  N  N  N   3.792  -25.300  120.297  -0.252   1.199  -2.909  H61  YWY  63  
YWY  H65  H26  H  0  1  N  N  N   3.321  -27.985  117.191  -1.817   4.899  -2.240  H65  YWY  64  
YWY  H64  H27  H  0  1  N  N  N   3.210  -28.853  118.760  -2.579   3.791  -1.073  H64  YWY  65  
YWY  H67  H28  H  0  1  N  N  N   2.261  -26.021  118.164  -0.194   4.090  -0.522  H67  YWY  66  
YWY  H66  H29  H  0  1  N  N  N   1.233  -27.472  118.418   0.265   3.577  -2.164  H66  YWY  67  
YWY  H68  H30  H  0  1  N  N  N   4.814  -19.663  122.345   5.867  -2.343  -2.346  H68  YWY  68  
YWY  H69  H31  H  0  1  N  N  N   5.579  -20.678  121.076   5.532  -0.612  -2.592  H69  YWY  69  
YWY  H70  H32  H  0  1  N  N  N   5.005  -19.024  120.677   7.170  -1.148  -2.146  H70  YWY  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
YWY  C35  O34  SING  N  N   1  
YWY  C35  C36  SING  N  N   2  
YWY  O34  C33  SING  N  N   3  
YWY  C36  C31  SING  N  N   4  
YWY  C16  C14  SING  N  N   5  
YWY  C33  C32  SING  N  N   6  
YWY  C31  C30  SING  N  N   7  
YWY  C31  C32  SING  N  N   8  
YWY  C29  C28  DOUB  Y  N   9  
YWY  C29  C24  SING  Y  N  10  
YWY  C28  C27  SING  Y  N  11  
YWY  C24  C30  SING  N  N  12  
YWY  C24  C25  DOUB  Y  N  13  
YWY  C27  C26  DOUB  Y  N  14  
YWY  C30  N37  SING  N  N  15  
YWY  C25  C26  SING  Y  N  16  
YWY  C14  O15  SING  N  N  17  
YWY  C14  C38  SING  N  N  18  
YWY  C14  C2   SING  N  N  19  
YWY  C3   C2   DOUB  Y  N  20  
YWY  C3   C4   SING  Y  N  21  
YWY  C2   C1   SING  Y  N  22  
YWY  N37  C4   SING  Y  N  23  
YWY  N37  C7   SING  Y  N  24  
YWY  C4   C5   DOUB  Y  N  25  
YWY  C7   C9   DOUB  Y  N  26  
YWY  C7   C8   SING  Y  N  27  
YWY  C1   N6   DOUB  Y  N  28  
YWY  C9   C10  SING  Y  N  29  
YWY  C5   N6   SING  Y  N  30  
YWY  C5   C8   SING  Y  N  31  
YWY  C21  N17  SING  N  N  32  
YWY  C8   C12  DOUB  Y  N  33  
YWY  N17  N18  SING  Y  N  34  
YWY  N17  C13  SING  Y  N  35  
YWY  C10  C13  SING  N  N  36  
YWY  C10  C11  DOUB  Y  N  37  
YWY  N18  N19  DOUB  Y  N  38  
YWY  C13  C20  DOUB  Y  N  39  
YWY  C12  C11  SING  Y  N  40  
YWY  C11  F23  SING  N  N  41  
YWY  N19  C20  SING  Y  N  42  
YWY  C20  C22  SING  N  N  43  
YWY  C16  H44  SING  N  N  44  
YWY  C16  H45  SING  N  N  45  
YWY  C16  H46  SING  N  N  46  
YWY  C21  H47  SING  N  N  47  
YWY  C21  H48  SING  N  N  48  
YWY  C21  H49  SING  N  N  49  
YWY  C22  H52  SING  N  N  50  
YWY  C22  H51  SING  N  N  51  
YWY  C22  H50  SING  N  N  52  
YWY  C12  H42  SING  N  N  53  
YWY  C27  H55  SING  N  N  54  
YWY  C33  H62  SING  N  N  55  
YWY  C33  H63  SING  N  N  56  
YWY  C1   H39  SING  N  N  57  
YWY  C3   H40  SING  N  N  58  
YWY  C9   H41  SING  N  N  59  
YWY  O15  H43  SING  N  N  60  
YWY  C25  H53  SING  N  N  61  
YWY  C26  H54  SING  N  N  62  
YWY  C28  H56  SING  N  N  63  
YWY  C29  H57  SING  N  N  64  
YWY  C30  H58  SING  N  N  65  
YWY  C31  H59  SING  N  N  66  
YWY  C32  H60  SING  N  N  67  
YWY  C32  H61  SING  N  N  68  
YWY  C35  H65  SING  N  N  69  
YWY  C35  H64  SING  N  N  70  
YWY  C36  H67  SING  N  N  71  
YWY  C36  H66  SING  N  N  72  
YWY  C38  H68  SING  N  N  73  
YWY  C38  H69  SING  N  N  74  
YWY  C38  H70  SING  N  N  75  
#   #
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
YWY  SMILES            ACDLabs               12.01  "Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F)C(C)(C)O)C(C1CCOCC1)c1ccccc1"  
YWY  InChI             InChI                 1.03   "InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1"  
YWY  InChIKey          InChI                 1.03   AIWLOFZSVQLGOB-GDLZYMKVSA-N  
YWY  SMILES_CANONICAL  CACTVS                3.385  "Cn1nnc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O"  
YWY  SMILES            CACTVS                3.385  "Cn1nnc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O"  
YWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O"  
YWY  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)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
YWY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol"  
YWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[7-(3,5-dimethyl-1,2,3-triazol-4-yl)-8-fluoranyl-5-[(~{S})-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YWY  "Create component"  2021-04-02  RCSB  
YWY  "Initial release"   2021-09-29  RCSB  
##
