data_VY1
#

_chem_comp.id                                   VY1
_chem_comp.name                                 "(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H27 N9 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-21
_chem_comp.pdbx_modified_date                   2021-01-01
_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                       461.541
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VY1
_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       7K6O
_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
VY1  C22  C1   C  0  1  Y  N  N  -15.078   7.543  24.442  -3.813   2.164  -0.777  C22  VY1   1  
VY1  C27  C2   C  0  1  Y  N  N  -16.224   5.791  25.607  -4.934   0.200   0.026  C27  VY1   2  
VY1  C21  C3   C  0  1  Y  N  N  -16.017   7.164  25.415  -3.741   0.891  -0.204  C21  VY1   3  
VY1  C15  C4   C  0  1  Y  N  N  -18.069   8.049  26.490  -1.441   1.058   0.744  C15  VY1   4  
VY1  C20  C5   C  0  1  Y  N  N  -16.720   8.155  26.213  -2.434   0.290   0.151  C20  VY1   5  
VY1  C16  C6   C  0  1  Y  N  N  -18.654   9.064  27.288  -0.220   0.467   1.062  C16  VY1   6  
VY1  C18  C7   C  0  1  Y  N  N  -16.647  10.163  27.398  -1.022  -1.535   0.225  C18  VY1   7  
VY1  C24  C8   C  0  1  Y  N  N  -14.712   5.321  23.928  -6.107   1.983  -0.837  C24  VY1   8  
VY1  C14  C9   C  0  1  N  N  N  -19.096   7.067  26.073  -1.381   2.509   1.166  C14  VY1   9  
VY1  C8   C10  C  0  1  N  N  N  -22.391   9.423  27.879   2.658   2.821   1.319  C8   VY1  10  
VY1  C13  C11  C  0  1  N  N  N  -20.413   7.702  26.587  -0.155   2.537   2.109  C13  VY1  11  
VY1  C7   C12  C  0  1  N  N  N  -23.021  10.451  28.823   3.942   2.625   0.486  C7   VY1  12  
VY1  C29  C13  C  0  1  N  N  N  -16.444  12.250  28.748  -0.427  -3.600   1.181  C29  VY1  13  
VY1  C33  C14  C  0  1  N  N  N  -14.443  11.289  27.681  -1.987  -3.487  -0.665  C33  VY1  14  
VY1  C11  C15  C  0  1  N  N  N  -20.629  10.623  29.089   2.607   0.649   0.293  C11  VY1  15  
VY1  C30  C16  C  0  1  N  N  N  -15.878  13.643  28.409  -0.139  -5.063   0.834  C30  VY1  16  
VY1  C32  C17  C  0  1  N  N  N  -13.980  12.731  27.401  -1.683  -4.953  -0.994  C32  VY1  17  
VY1  C9   C18  C  0  1  N  N  S  -20.930   9.899  27.749   1.666   1.821   0.669  C9   VY1  18  
VY1  C1   C19  C  0  1  N  N  N  -20.754  14.341  29.704   5.638  -1.362   0.562  C1   VY1  19  
VY1  N23  N1   N  0  1  Y  N  N  -14.416   6.661  23.677  -4.997   2.668  -1.075  N23  VY1  20  
VY1  N26  N2   N  0  1  Y  N  N  -15.600   4.842  24.889  -6.079   0.769  -0.304  N26  VY1  21  
VY1  N19  N3   N  0  1  Y  N  N  -15.972   9.204  26.664  -2.190  -1.000  -0.094  N19  VY1  22  
VY1  N17  N4   N  0  1  Y  N  N  -17.999  10.149  27.760  -0.054  -0.829   0.789  N17  VY1  23  
VY1  N12  N5   N  0  1  N  N  N  -20.010   8.756  27.574   0.646   1.388   1.634  N12  VY1  24  
VY1  N28  N6   N  0  1  N  N  N  -15.919  11.298  27.750  -0.805  -2.876  -0.041  N28  VY1  25  
VY1  N6   N7   N  0  1  N  N  N  -21.937  10.833  29.760   3.861   1.295  -0.134  N6   VY1  26  
VY1  N25  N8   N  0  1  N  N  N  -14.071   4.387  23.162  -7.326   2.543  -1.168  N25  VY1  27  
VY1  N2   N9   N  0  1  N  N  N  -21.925  13.463  29.667   6.074  -0.191  -0.201  N2   VY1  28  
VY1  O4   O1   O  0  1  N  N  N  -21.163  12.254  31.698   4.312  -0.346  -1.922  O4   VY1  29  
VY1  O5   O2   O  0  1  N  N  N  -23.551  12.226  31.050   5.705   1.720  -1.719  O5   VY1  30  
VY1  O31  O3   O  0  1  N  N  N  -14.478  13.617  28.366  -1.287  -5.633   0.200  O31  VY1  31  
VY1  S3   S1   S  0  1  N  N  N  -22.172  12.206  30.700   4.992   0.632  -1.147  S3   VY1  32  
VY1  H48  H1   H  0  1  N  N  N  -14.879   8.595  24.303  -2.913   2.730  -0.970  H48  VY1  33  
VY1  H51  H2   H  0  1  N  N  N  -16.921   5.480  26.371  -4.919  -0.786   0.467  H51  VY1  34  
VY1  H47  H3   H  0  1  N  N  N  -19.113   6.953  24.979  -1.220   3.156   0.304  H47  VY1  35  
VY1  H46  H4   H  0  1  N  N  N  -18.920   6.087  26.542  -2.287   2.794   1.701  H46  VY1  36  
VY1  H40  H5   H  0  1  N  N  N  -22.894   9.428  26.901   2.833   2.565   2.364  H40  VY1  37  
VY1  H41  H6   H  0  1  N  N  N  -22.438   8.412  28.311   2.292   3.844   1.230  H41  VY1  38  
VY1  H45  H7   H  0  1  N  N  N  -20.970   8.153  25.753   0.399   3.469   1.995  H45  VY1  39  
VY1  H44  H8   H  0  1  N  N  N  -21.038   6.941  27.076  -0.461   2.393   3.146  H44  VY1  40  
VY1  H39  H9   H  0  1  N  N  N  -23.371  11.329  28.260   4.002   3.392  -0.287  H39  VY1  41  
VY1  H38  H10  H  0  1  N  N  N  -23.865  10.006  29.370   4.816   2.680   1.134  H38  VY1  42  
VY1  H52  H11  H  0  1  N  N  N  -17.543  12.271  28.704  -1.245  -3.552   1.901  H52  VY1  43  
VY1  H53  H12  H  0  1  N  N  N  -16.123  11.950  29.757   0.465  -3.146   1.613  H53  VY1  44  
VY1  H59  H13  H  0  1  N  N  N  -14.110  10.624  26.871  -2.234  -2.951  -1.581  H59  VY1  45  
VY1  H58  H14  H  0  1  N  N  N  -14.025  10.940  28.637  -2.830  -3.436   0.025  H58  VY1  46  
VY1  H43  H15  H  0  1  N  N  N  -19.975  10.001  29.718   2.784   0.012   1.160  H43  VY1  47  
VY1  H42  H16  H  0  1  N  N  N  -20.141  11.590  28.897   2.182   0.066  -0.524  H42  VY1  48  
VY1  H54  H17  H  0  1  N  N  N  -16.201  14.360  29.178   0.714  -5.114   0.156  H54  VY1  49  
VY1  H55  H18  H  0  1  N  N  N  -16.263  13.959  27.428   0.087  -5.616   1.745  H55  VY1  50  
VY1  H57  H19  H  0  1  N  N  N  -12.881  12.765  27.416  -2.575  -5.426  -1.404  H57  VY1  51  
VY1  H56  H20  H  0  1  N  N  N  -14.343  13.039  26.409  -0.875  -5.002  -1.724  H56  VY1  52  
VY1  H10  H21  H  0  1  N  N  N  -20.839  10.608  26.913   1.203   2.250  -0.220  H10  VY1  53  
VY1  H36  H22  H  0  1  N  N  N  -20.836  15.096  28.908   4.850  -1.071   1.257  H36  VY1  54  
VY1  H34  H23  H  0  1  N  N  N  -20.703  14.843  30.682   5.257  -2.120  -0.122  H34  VY1  55  
VY1  H35  H24  H  0  1  N  N  N  -19.843  13.744  29.550   6.482  -1.768   1.120  H35  VY1  56  
VY1  H49  H25  H  0  1  N  N  N  -13.464   4.847  22.514  -8.146   2.050  -1.010  H49  VY1  57  
VY1  H50  H26  H  0  1  N  N  N  -13.534   3.784  23.752  -7.361   3.431  -1.559  H50  VY1  58  
VY1  H37  H27  H  0  1  N  N  N  -22.717  14.064  29.778   6.997   0.104  -0.152  H37  VY1  59  
#   #
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
VY1  N25  C24  SING  N  N   1  
VY1  N23  C24  DOUB  Y  N   2  
VY1  N23  C22  SING  Y  N   3  
VY1  C24  N26  SING  Y  N   4  
VY1  C22  C21  DOUB  Y  N   5  
VY1  N26  C27  DOUB  Y  N   6  
VY1  C21  C27  SING  Y  N   7  
VY1  C21  C20  SING  N  N   8  
VY1  C14  C15  SING  N  N   9  
VY1  C14  C13  SING  N  N  10  
VY1  C20  C15  DOUB  Y  N  11  
VY1  C20  N19  SING  Y  N  12  
VY1  C15  C16  SING  Y  N  13  
VY1  C13  N12  SING  N  N  14  
VY1  N19  C18  DOUB  Y  N  15  
VY1  C16  N12  SING  N  N  16  
VY1  C16  N17  DOUB  Y  N  17  
VY1  C18  N28  SING  N  N  18  
VY1  C18  N17  SING  Y  N  19  
VY1  C32  C33  SING  N  N  20  
VY1  C32  O31  SING  N  N  21  
VY1  N12  C9   SING  N  N  22  
VY1  C33  N28  SING  N  N  23  
VY1  C9   C8   SING  N  N  24  
VY1  C9   C11  SING  N  N  25  
VY1  N28  C29  SING  N  N  26  
VY1  C8   C7   SING  N  N  27  
VY1  O31  C30  SING  N  N  28  
VY1  C30  C29  SING  N  N  29  
VY1  C7   N6   SING  N  N  30  
VY1  C11  N6   SING  N  N  31  
VY1  N2   C1   SING  N  N  32  
VY1  N2   S3   SING  N  N  33  
VY1  N6   S3   SING  N  N  34  
VY1  S3   O5   DOUB  N  N  35  
VY1  S3   O4   DOUB  N  N  36  
VY1  C22  H48  SING  N  N  37  
VY1  C27  H51  SING  N  N  38  
VY1  C14  H47  SING  N  N  39  
VY1  C14  H46  SING  N  N  40  
VY1  C8   H40  SING  N  N  41  
VY1  C8   H41  SING  N  N  42  
VY1  C13  H45  SING  N  N  43  
VY1  C13  H44  SING  N  N  44  
VY1  C7   H39  SING  N  N  45  
VY1  C7   H38  SING  N  N  46  
VY1  C29  H52  SING  N  N  47  
VY1  C29  H53  SING  N  N  48  
VY1  C33  H59  SING  N  N  49  
VY1  C33  H58  SING  N  N  50  
VY1  C11  H43  SING  N  N  51  
VY1  C11  H42  SING  N  N  52  
VY1  C30  H54  SING  N  N  53  
VY1  C30  H55  SING  N  N  54  
VY1  C32  H57  SING  N  N  55  
VY1  C32  H56  SING  N  N  56  
VY1  C9   H10  SING  N  N  57  
VY1  C1   H36  SING  N  N  58  
VY1  C1   H34  SING  N  N  59  
VY1  C1   H35  SING  N  N  60  
VY1  N25  H49  SING  N  N  61  
VY1  N25  H50  SING  N  N  62  
VY1  N2   H37  SING  N  N  63  
#   #
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
VY1  SMILES            ACDLabs               12.01  "c1c(cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)=O)nc(N4CCOCC4)n5"  
VY1  InChI             InChI                 1.03   "InChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1"  
VY1  InChIKey          InChI                 1.03   GDUURIYHJNAYDO-AWEZNQCLSA-N  
VY1  SMILES_CANONICAL  CACTVS                3.385  "CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5"  
VY1  SMILES            CACTVS                3.385  "CN[S](=O)(=O)N1CC[CH](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5"  
VY1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5"  
VY1  SMILES            "OpenEye OEToolkits"  2.0.7  "CNS(=O)(=O)N1CCC(C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5"  
#   #
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
VY1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide"  
VY1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-3-[4-(2-azanylpyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-1-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VY1  "Create component"  2020-09-21  RCSB  
VY1  "Initial release"   2021-01-06  RCSB  
##
