data_4LY
#

_chem_comp.id                                   4LY
_chem_comp.name                                 "[3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H29 F2 N9 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-13
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       593.651
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4LY
_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       7REE
_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
4LY  C10  C1   C  0  1  Y  N  N  11.821  -15.957  5.443   -3.250  -0.705   0.833  C10  4LY   1  
4LY  C13  C2   C  0  1  Y  N  N  10.531  -18.872  5.807   -0.423  -2.459  -0.850  C13  4LY   2  
4LY  C17  C3   C  0  1  Y  N  N  11.880  -19.321  5.708   -0.844  -3.776  -1.324  C17  4LY   3  
4LY  C21  C4   C  0  1  Y  N  N   5.602  -17.596  6.128    3.077   0.840   0.187  C21  4LY   4  
4LY  C22  C5   C  0  1  Y  N  N   4.288  -17.893  6.398    3.774   1.996  -0.144  C22  4LY   5  
4LY  C26  C6   C  0  1  N  N  N   2.546  -14.591  5.710    7.326   0.793   0.079  C26  4LY   6  
4LY  C28  C7   C  0  1  N  N  N   0.835  -13.143  6.811    9.474   0.085  -0.940  C28  4LY   7  
4LY  C04  C8   C  0  1  N  N  N  12.993  -12.613  4.509   -7.043  -0.583   0.798  C04  4LY   8  
4LY  C05  C9   C  0  1  N  N  N  12.986  -13.820  5.246   -5.661  -0.471   1.467  C05  4LY   9  
4LY  C06  C10  C  0  1  N  N  N  13.129  -13.358  6.725   -5.615  -1.042   2.886  C06  4LY  10  
4LY  C07  C11  C  0  1  N  N  N  13.275  -14.457  7.736   -4.258  -0.887   3.433  C07  4LY  11  
4LY  C11  C12  C  0  1  Y  N  N  10.487  -16.327  5.318   -2.554  -1.322  -0.168  C11  4LY  12  
4LY  C12  C13  C  0  1  Y  N  N   9.828  -17.668  5.614   -1.083  -1.330  -0.336  C12  4LY  13  
4LY  C14  C14  C  0  1  Y  N  N   9.779  -19.977  6.166    0.978  -2.420  -0.992  C14  4LY  14  
4LY  C16  C15  C  0  1  Y  N  N  11.856  -20.646  6.019    0.268  -4.426  -1.704  C16  4LY  15  
4LY  C19  C16  C  0  1  Y  N  N   7.877  -18.732  6.123    0.966  -0.275  -0.143  C19  4LY  16  
4LY  C23  C17  C  0  1  Y  N  N   3.331  -16.917  6.255    5.154   1.985  -0.179  C23  4LY  17  
4LY  C25  C18  C  0  1  Y  N  N   3.649  -15.655  5.832    5.850   0.809   0.117  C25  4LY  18  
4LY  C27  C19  C  0  1  N  N  N   1.910  -14.102  6.974    8.011   0.442  -1.212  C27  4LY  19  
4LY  C30  C20  C  0  1  N  N  N   0.129  -11.375  5.467   11.528   1.018  -0.050  C30  4LY  20  
4LY  C31  C21  C  0  1  N  N  N   1.134  -12.857  4.468    9.489   1.098   1.250  C31  4LY  21  
4LY  C32  C22  C  0  1  N  N  N   2.352  -14.002  4.508    7.989   1.091   1.176  C32  4LY  22  
4LY  C33  C23  C  0  1  Y  N  N   4.962  -15.362  5.564    5.144  -0.351   0.449  C33  4LY  23  
4LY  C35  C24  C  0  1  Y  N  N   5.965  -16.323  5.696    3.765  -0.330   0.488  C35  4LY  24  
4LY  C37  C25  C  0  1  Y  N  N   9.725  -15.204  5.069   -3.493  -1.951  -1.012  C37  4LY  25  
4LY  C39  C26  C  0  1  N  N  N  14.232  -14.333  4.740   -5.872   1.053   1.418  C39  4LY  26  
4LY  C40  C27  C  0  1  N  N  N  15.797  -11.436  2.093   -8.847   2.499  -0.351  C40  4LY  27  
4LY  C41  C28  C  0  1  N  N  N  15.149  -10.273  2.801   -9.460   3.358  -1.459  C41  4LY  28  
4LY  F24  F1   F  0  1  N  N  N   2.051  -17.237  6.544    5.831   3.109  -0.501  F24  4LY  29  
4LY  F34  F2   F  0  1  N  N  N   5.378  -14.134  5.130    5.812  -1.489   0.742  F34  4LY  30  
4LY  N03  N1   N  0  1  N  N  N  14.248  -13.091  3.896   -6.804   0.788   0.305  N03  4LY  31  
4LY  N08  N2   N  0  1  N  N  N  13.415  -15.376  8.388   -3.210  -0.767   3.856  N08  4LY  32  
4LY  N09  N3   N  0  1  Y  N  N  11.870  -14.659  5.219   -4.559  -0.944   0.625  N09  4LY  33  
4LY  N15  N4   N  0  1  Y  N  N  10.595  -21.038  6.308    1.365  -3.625  -1.511  N15  4LY  34  
4LY  N18  N5   N  0  1  Y  N  N   8.455  -19.894  6.328    1.624  -1.315  -0.627  N18  4LY  35  
4LY  N20  N6   N  0  1  N  N  N   6.470  -18.714  6.324    1.681   0.855   0.222  N20  4LY  36  
4LY  N29  N7   N  0  1  N  N  N   1.041  -12.239  5.555   10.064   1.138  -0.098  N29  4LY  37  
4LY  N36  N8   N  0  1  Y  N  N   8.513  -17.636  5.806   -0.353  -0.268  -0.003  N36  4LY  38  
4LY  N38  N9   N  0  1  Y  N  N  10.624  -14.179  4.986   -4.686  -1.718  -0.534  N38  4LY  39  
4LY  O01  O1   O  0  1  N  N  N  15.374  -14.087  1.826   -7.705   0.697  -1.953  O01  4LY  40  
4LY  O42  O2   O  0  1  N  N  N  13.507  -12.654  1.525   -6.329   2.619  -1.225  O42  4LY  41  
4LY  S02  S1   S  0  1  N  N  N  14.704  -12.893  2.281   -7.360   1.672  -0.980  S02  4LY  42  
4LY  H1   H1   H  0  1  N  N  N  12.653  -16.605  5.677   -2.827  -0.133   1.646  H1   4LY  43  
4LY  H2   H2   H  0  1  N  N  N  12.744  -18.731  5.441   -1.855  -4.155  -1.360  H2   4LY  44  
4LY  H3   H3   H  0  1  N  N  N   4.009  -18.885  6.720    3.236   2.903  -0.373  H3   4LY  45  
4LY  H4   H4   H  0  1  N  N  N   0.791  -12.504  7.705    9.527  -0.872  -0.420  H4   4LY  46  
4LY  H5   H5   H  0  1  N  N  N  -0.114  -13.689  6.704   10.017   0.019  -1.883  H5   4LY  47  
4LY  H6   H6   H  0  1  N  N  N  13.094  -11.702  5.117   -7.089  -1.332   0.007  H6   4LY  48  
4LY  H7   H7   H  0  1  N  N  N  12.153  -12.495  3.809   -7.869  -0.660   1.505  H7   4LY  49  
4LY  H8   H8   H  0  1  N  N  N  14.018  -12.714  6.794   -6.325  -0.505   3.516  H8   4LY  50  
4LY  H9   H9   H  0  1  N  N  N  12.233  -12.775  6.986   -5.879  -2.099   2.861  H9   4LY  51  
4LY  H10  H10  H  0  1  N  N  N  12.721  -21.292  6.033    0.295  -5.430  -2.103  H10  4LY  52  
4LY  H11  H11  H  0  1  N  N  N   1.505  -14.975  7.507    7.508  -0.411  -1.669  H11  4LY  53  
4LY  H12  H12  H  0  1  N  N  N   2.693  -13.630  7.585    7.965   1.294  -1.890  H12  4LY  54  
4LY  H13  H13  H  0  1  N  N  N   0.045  -10.831  6.420   11.798   0.041   0.352  H13  4LY  55  
4LY  H14  H14  H  0  1  N  N  N   0.371  -10.667  4.661   11.934   1.121  -1.056  H14  4LY  56  
4LY  H15  H15  H  0  1  N  N  N  -0.826  -11.872  5.243   11.936   1.800   0.589  H15  4LY  57  
4LY  H16  H16  H  0  1  N  N  N   1.349  -12.136  3.666    9.819   1.974   1.809  H16  4LY  58  
4LY  H17  H17  H  0  1  N  N  N   0.178  -13.361  4.262    9.829   0.197   1.761  H17  4LY  59  
4LY  H18  H18  H  0  1  N  N  N   2.941  -14.253  3.638    7.428   1.343   2.064  H18  4LY  60  
4LY  H19  H19  H  0  1  N  N  N   6.994  -16.086  5.469    3.219  -1.226   0.745  H19  4LY  61  
4LY  H20  H20  H  0  1  N  N  N   8.652  -15.148  4.963   -3.266  -2.525  -1.898  H20  4LY  62  
4LY  H21  H21  H  0  1  N  N  N  14.157  -15.278  4.182   -6.353   1.459   2.308  H21  4LY  63  
4LY  H22  H22  H  0  1  N  N  N  15.043  -14.407  5.480   -4.982   1.610   1.124  H22  4LY  64  
4LY  H23  H23  H  0  1  N  N  N  16.779  -11.646  2.542   -8.580   3.133   0.495  H23  4LY  65  
4LY  H24  H24  H  0  1  N  N  N  15.924  -11.200  1.026   -9.571   1.750  -0.029  H24  4LY  66  
4LY  H25  H25  H  0  1  N  N  N  15.787   -9.382  2.703   -8.736   4.107  -1.780  H25  4LY  67  
4LY  H26  H26  H  0  1  N  N  N  14.166  -10.071  2.351   -9.727   2.724  -2.304  H26  4LY  68  
4LY  H27  H27  H  0  1  N  N  N  15.021  -10.517  3.866  -10.354   3.855  -1.081  H27  4LY  69  
4LY  H28  H28  H  0  1  N  N  N  10.316  -21.959  6.581    2.280  -3.876  -1.712  H28  4LY  70  
4LY  H29  H29  H  0  1  N  N  N   6.047  -19.566  6.632    1.212   1.656   0.503  H29  4LY  71  
#   #
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
4LY  O42  S02  DOUB  N  N   1  
4LY  O01  S02  DOUB  N  N   2  
4LY  C40  S02  SING  N  N   3  
4LY  C40  C41  SING  N  N   4  
4LY  S02  N03  SING  N  N   5  
4LY  N03  C04  SING  N  N   6  
4LY  N03  C39  SING  N  N   7  
4LY  C31  C32  SING  N  N   8  
4LY  C31  N29  SING  N  N   9  
4LY  C32  C26  DOUB  N  N  10  
4LY  C04  C05  SING  N  N  11  
4LY  C39  C05  SING  N  N  12  
4LY  N38  C37  DOUB  Y  N  13  
4LY  N38  N09  SING  Y  N  14  
4LY  C37  C11  SING  Y  N  15  
4LY  F34  C33  SING  N  N  16  
4LY  N09  C05  SING  N  N  17  
4LY  N09  C10  SING  Y  N  18  
4LY  C05  C06  SING  N  N  19  
4LY  C11  C10  DOUB  Y  N  20  
4LY  C11  C12  SING  N  N  21  
4LY  C30  N29  SING  N  N  22  
4LY  N29  C28  SING  N  N  23  
4LY  C33  C35  DOUB  Y  N  24  
4LY  C33  C25  SING  Y  N  25  
4LY  C12  N36  DOUB  Y  N  26  
4LY  C12  C13  SING  Y  N  27  
4LY  C35  C21  SING  Y  N  28  
4LY  C17  C13  SING  Y  N  29  
4LY  C17  C16  DOUB  Y  N  30  
4LY  C26  C25  SING  N  N  31  
4LY  C26  C27  SING  N  N  32  
4LY  N36  C19  SING  Y  N  33  
4LY  C13  C14  DOUB  Y  N  34  
4LY  C25  C23  DOUB  Y  N  35  
4LY  C16  N15  SING  Y  N  36  
4LY  C19  N20  SING  N  N  37  
4LY  C19  N18  DOUB  Y  N  38  
4LY  C21  N20  SING  N  N  39  
4LY  C21  C22  DOUB  Y  N  40  
4LY  C14  N15  SING  Y  N  41  
4LY  C14  N18  SING  Y  N  42  
4LY  C23  C22  SING  Y  N  43  
4LY  C23  F24  SING  N  N  44  
4LY  C06  C07  SING  N  N  45  
4LY  C28  C27  SING  N  N  46  
4LY  C07  N08  TRIP  N  N  47  
4LY  C10  H1   SING  N  N  48  
4LY  C17  H2   SING  N  N  49  
4LY  C22  H3   SING  N  N  50  
4LY  C28  H4   SING  N  N  51  
4LY  C28  H5   SING  N  N  52  
4LY  C04  H6   SING  N  N  53  
4LY  C04  H7   SING  N  N  54  
4LY  C06  H8   SING  N  N  55  
4LY  C06  H9   SING  N  N  56  
4LY  C16  H10  SING  N  N  57  
4LY  C27  H11  SING  N  N  58  
4LY  C27  H12  SING  N  N  59  
4LY  C30  H13  SING  N  N  60  
4LY  C30  H14  SING  N  N  61  
4LY  C30  H15  SING  N  N  62  
4LY  C31  H16  SING  N  N  63  
4LY  C31  H17  SING  N  N  64  
4LY  C32  H18  SING  N  N  65  
4LY  C35  H19  SING  N  N  66  
4LY  C37  H20  SING  N  N  67  
4LY  C39  H21  SING  N  N  68  
4LY  C39  H22  SING  N  N  69  
4LY  C40  H23  SING  N  N  70  
4LY  C40  H24  SING  N  N  71  
4LY  C41  H25  SING  N  N  72  
4LY  C41  H26  SING  N  N  73  
4LY  C41  H27  SING  N  N  74  
4LY  N15  H28  SING  N  N  75  
4LY  N20  H29  SING  N  N  76  
#   #
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
4LY  SMILES            ACDLabs               12.01  "O=S(=O)(CC)N1CC(C1)(CC#N)n1ncc(c1)c1nc(Nc2cc(F)c(C3=CCN(C)CC3)c(F)c2)nc2[NH]ccc21"  
4LY  InChI             InChI                 1.03   "InChI=1S/C28H29F2N9O2S/c1-3-42(40,41)38-16-28(17-38,7-8-31)39-15-19(14-33-39)25-21-4-9-32-26(21)36-27(35-25)34-20-12-22(29)24(23(30)13-20)18-5-10-37(2)11-6-18/h4-5,9,12-15H,3,6-7,10-11,16-17H2,1-2H3,(H2,32,34,35,36)"  
4LY  InChIKey          InChI                 1.03   MXGPFEUZRMBECL-UHFFFAOYSA-N  
4LY  SMILES_CANONICAL  CACTVS                3.385  "CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36"  
4LY  SMILES            CACTVS                3.385  "CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36"  
4LY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F"  
4LY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)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
4LY  "SYSTEMATIC NAME"  ACDLabs               12.01  "[3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile"  
4LY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[3-[4-[2-[[3,5-bis(fluoranyl)-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonyl-azetidin-3-yl]ethanenitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4LY  "Create component"  2021-07-13  RCSB  
4LY  "Initial release"   2021-09-01  RCSB  
##
