data_RCK
#

_chem_comp.id                                   RCK
_chem_comp.name                                 "~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H27 F N6 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       478.585
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RCK
_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       7AH3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
RCK  C02  C1   C  0  1  Y  N  N   -2.607  -28.115  -10.773  -4.710   2.061  -1.045  C02  RCK   1  
RCK  C03  C2   C  0  1  Y  N  N   -1.474  -28.820  -10.444  -5.759   2.927  -1.304  C03  RCK   2  
RCK  C04  C3   C  0  1  Y  N  N   -1.573  -29.840   -9.546  -6.440   3.518  -0.257  C04  RCK   3  
RCK  C05  C4   C  0  1  Y  N  N   -2.856  -30.178   -8.953  -6.074   3.247   1.048  C05  RCK   4  
RCK  C06  C5   C  0  1  Y  N  N   -3.979  -29.462   -9.284  -5.026   2.382   1.307  C06  RCK   5  
RCK  C07  C6   C  0  1  Y  N  N   -3.865  -28.446  -10.185  -4.344   1.789   0.262  C07  RCK   6  
RCK  C08  C7   C  0  1  N  N  N   -5.118  -27.597  -10.611  -3.203   0.847   0.546  C08  RCK   7  
RCK  C10  C8   C  0  1  Y  N  N   -6.805  -27.167   -8.849  -0.738   0.891   0.583  C10  RCK   8  
RCK  C11  C9   C  0  1  Y  N  N   -8.168  -27.273   -8.468   0.494   1.556   0.425  C11  RCK   9  
RCK  C12  C10  C  0  1  Y  N  N   -8.634  -26.324   -7.544   1.681   0.830   0.643  C12  RCK  10  
RCK  C14  C11  C  0  1  N  N  N  -10.892  -25.881   -6.400   4.137   1.378   0.538  C14  RCK  11  
RCK  C15  C12  C  0  1  N  N  N  -10.528  -24.415   -6.274   4.658   0.890  -0.815  C15  RCK  12  
RCK  C16  C13  C  0  1  Y  N  N  -11.605  -23.726   -5.453   6.125   0.564  -0.700  C16  RCK  13  
RCK  C17  C14  C  0  1  Y  N  N  -11.295  -22.600   -4.693   6.523  -0.712  -0.347  C17  RCK  14  
RCK  C18  C15  C  0  1  Y  N  N  -12.318  -21.993   -3.935   7.869  -1.012  -0.242  C18  RCK  15  
RCK  C19  C16  C  0  1  Y  N  N  -13.624  -22.524   -3.952   8.816  -0.036  -0.489  C19  RCK  16  
RCK  C20  C17  C  0  1  Y  N  N  -13.925  -23.657   -4.715   8.417   1.240  -0.843  C20  RCK  17  
RCK  C21  C18  C  0  1  Y  N  N  -12.909  -24.265   -5.469   7.072   1.538  -0.954  C21  RCK  18  
RCK  C23  C19  C  0  1  Y  N  N   -9.272  -28.154   -8.773   0.872   2.871   0.075  C23  RCK  19  
RCK  C25  C20  C  0  1  Y  N  N   -6.484  -25.340   -7.469   0.417  -1.037   1.129  C25  RCK  20  
RCK  C27  C21  C  0  1  N  N  N   -5.634  -23.439   -5.158  -1.429  -2.993   1.628  C27  RCK  21  
RCK  C29  C22  C  0  1  N  N  N   -7.111  -23.455   -3.527  -1.743  -4.415  -0.308  C29  RCK  22  
RCK  C30  C23  C  0  1  N  N  N   -6.468  -22.347   -2.705  -2.237  -4.435  -1.757  C30  RCK  23  
RCK  C32  C24  C  0  1  N  N  N   -6.999  -20.831   -4.390  -3.838  -2.726  -1.256  C32  RCK  24  
RCK  C33  C25  C  0  1  N  N  N   -7.373  -22.005   -5.296  -3.361  -2.689   0.199  C33  RCK  25  
RCK  F01  F1   F  0  1  N  N  N   -2.591  -27.080  -11.675  -4.047   1.478  -2.068  F01  RCK  26  
RCK  N09  N1   N  0  1  N  N  N   -6.240  -28.122   -9.820  -1.931   1.555   0.376  N09  RCK  27  
RCK  N13  N2   N  0  1  Y  N  N   -9.976  -26.625   -7.335   2.711   1.696   0.426  N13  RCK  28  
RCK  N22  N3   N  0  1  Y  N  N  -10.361  -27.709   -8.069   2.172   2.941   0.079  N22  RCK  29  
RCK  N24  N4   N  0  1  Y  N  N   -7.762  -25.381   -7.070   1.596  -0.452   0.990  N24  RCK  30  
RCK  N28  N5   N  0  1  N  N  N   -6.915  -23.256   -4.882  -1.943  -3.071   0.254  N28  RCK  31  
RCK  N34  N6   N  0  1  Y  N  N   -6.012  -26.224   -8.358  -0.726  -0.390   0.931  N34  RCK  32  
RCK  O31  O1   O  0  1  N  N  N   -7.016  -21.112   -3.024  -3.608  -4.031  -1.794  O31  RCK  33  
RCK  S26  S1   S  0  1  N  N  N   -5.319  -24.106   -6.874   0.362  -2.737   1.589  S26  RCK  34  
RCK  H1   H1   H  0  1  N  N  N   -0.522  -28.570  -10.889  -6.045   3.139  -2.323  H1   RCK  35  
RCK  H2   H2   H  0  1  N  N  N   -0.692  -30.401   -9.273  -7.258   4.194  -0.458  H2   RCK  36  
RCK  H3   H3   H  0  1  N  N  N   -2.926  -30.995   -8.250  -6.606   3.710   1.865  H3   RCK  37  
RCK  H4   H4   H  0  1  N  N  N   -4.934  -29.699   -8.839  -4.741   2.171   2.327  H4   RCK  38  
RCK  H5   H5   H  0  1  N  N  N   -4.955  -26.533  -10.386  -3.280   0.479   1.569  H5   RCK  39  
RCK  H6   H6   H  0  1  N  N  N   -5.316  -27.718  -11.686  -3.245   0.006  -0.147  H6   RCK  40  
RCK  H7   H7   H  0  1  N  N  N  -11.921  -25.957   -6.780   4.278   0.597   1.285  H7   RCK  41  
RCK  H8   H8   H  0  1  N  N  N  -10.833  -26.346   -5.405   4.686   2.271   0.838  H8   RCK  42  
RCK  H9   H9   H  0  1  N  N  N   -9.555  -24.315   -5.770   4.110  -0.003  -1.115  H9   RCK  43  
RCK  H10  H10  H  0  1  N  N  N  -10.472  -23.958   -7.273   4.517   1.671  -1.562  H10  RCK  44  
RCK  H11  H11  H  0  1  N  N  N  -10.292  -22.200   -4.684   5.784  -1.475  -0.153  H11  RCK  45  
RCK  H12  H12  H  0  1  N  N  N  -12.100  -21.119   -3.340   8.180  -2.008   0.035  H12  RCK  46  
RCK  H13  H13  H  0  1  N  N  N  -14.401  -22.051   -3.369   9.867  -0.269  -0.407  H13  RCK  47  
RCK  H14  H14  H  0  1  N  N  N  -14.927  -24.059   -4.724   9.157   2.003  -1.036  H14  RCK  48  
RCK  H15  H15  H  0  1  N  N  N  -13.125  -25.143   -6.060   6.761   2.534  -1.234  H15  RCK  49  
RCK  H16  H16  H  0  1  N  N  N   -9.244  -29.007   -9.435   0.197   3.681  -0.158  H16  RCK  50  
RCK  H17  H17  H  0  1  N  N  N   -5.220  -24.151   -4.428  -1.905  -2.161   2.147  H17  RCK  51  
RCK  H18  H18  H  0  1  N  N  N   -5.117  -22.473   -5.061  -1.652  -3.923   2.152  H18  RCK  52  
RCK  H19  H19  H  0  1  N  N  N   -8.191  -23.473   -3.320  -2.306  -5.142   0.278  H19  RCK  53  
RCK  H20  H20  H  0  1  N  N  N   -6.666  -24.419   -3.239  -0.683  -4.668  -0.280  H20  RCK  54  
RCK  H21  H21  H  0  1  N  N  N   -6.633  -22.549   -1.636  -1.638  -3.748  -2.355  H21  RCK  55  
RCK  H22  H22  H  0  1  N  N  N   -5.388  -22.326   -2.912  -2.143  -5.444  -2.159  H22  RCK  56  
RCK  H23  H23  H  0  1  N  N  N   -5.984  -20.503   -4.658  -4.904  -2.499  -1.295  H23  RCK  57  
RCK  H24  H24  H  0  1  N  N  N   -7.711  -20.014   -4.579  -3.287  -1.989  -1.839  H24  RCK  58  
RCK  H25  H25  H  0  1  N  N  N   -6.958  -21.807   -6.295  -3.482  -1.681   0.596  H25  RCK  59  
RCK  H26  H26  H  0  1  N  N  N   -8.470  -22.049   -5.357  -3.950  -3.388   0.793  H26  RCK  60  
RCK  H27  H27  H  0  1  N  N  N   -6.967  -28.392  -10.451  -1.928   2.490   0.118  H27  RCK  61  
#   #
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
RCK  F01  C02  SING  N  N   1  
RCK  C02  C03  DOUB  Y  N   2  
RCK  C02  C07  SING  Y  N   3  
RCK  C08  C07  SING  N  N   4  
RCK  C08  N09  SING  N  N   5  
RCK  C03  C04  SING  Y  N   6  
RCK  C07  C06  DOUB  Y  N   7  
RCK  N09  C10  SING  N  N   8  
RCK  C04  C05  DOUB  Y  N   9  
RCK  C06  C05  SING  Y  N  10  
RCK  C10  C11  DOUB  Y  N  11  
RCK  C10  N34  SING  Y  N  12  
RCK  C23  C11  SING  Y  N  13  
RCK  C23  N22  DOUB  Y  N  14  
RCK  C11  C12  SING  Y  N  15  
RCK  N34  C25  DOUB  Y  N  16  
RCK  N22  N13  SING  Y  N  17  
RCK  C12  N13  SING  Y  N  18  
RCK  C12  N24  DOUB  Y  N  19  
RCK  C25  N24  SING  Y  N  20  
RCK  C25  S26  SING  N  N  21  
RCK  N13  C14  SING  N  N  22  
RCK  S26  C27  SING  N  N  23  
RCK  C14  C15  SING  N  N  24  
RCK  C15  C16  SING  N  N  25  
RCK  C21  C16  DOUB  Y  N  26  
RCK  C21  C20  SING  Y  N  27  
RCK  C16  C17  SING  Y  N  28  
RCK  C33  N28  SING  N  N  29  
RCK  C33  C32  SING  N  N  30  
RCK  C27  N28  SING  N  N  31  
RCK  N28  C29  SING  N  N  32  
RCK  C20  C19  DOUB  Y  N  33  
RCK  C17  C18  DOUB  Y  N  34  
RCK  C32  O31  SING  N  N  35  
RCK  C19  C18  SING  Y  N  36  
RCK  C29  C30  SING  N  N  37  
RCK  O31  C30  SING  N  N  38  
RCK  C03  H1   SING  N  N  39  
RCK  C04  H2   SING  N  N  40  
RCK  C05  H3   SING  N  N  41  
RCK  C06  H4   SING  N  N  42  
RCK  C08  H5   SING  N  N  43  
RCK  C08  H6   SING  N  N  44  
RCK  C14  H7   SING  N  N  45  
RCK  C14  H8   SING  N  N  46  
RCK  C15  H9   SING  N  N  47  
RCK  C15  H10  SING  N  N  48  
RCK  C17  H11  SING  N  N  49  
RCK  C18  H12  SING  N  N  50  
RCK  C19  H13  SING  N  N  51  
RCK  C20  H14  SING  N  N  52  
RCK  C21  H15  SING  N  N  53  
RCK  C23  H16  SING  N  N  54  
RCK  C27  H17  SING  N  N  55  
RCK  C27  H18  SING  N  N  56  
RCK  C29  H19  SING  N  N  57  
RCK  C29  H20  SING  N  N  58  
RCK  C30  H21  SING  N  N  59  
RCK  C30  H22  SING  N  N  60  
RCK  C32  H23  SING  N  N  61  
RCK  C32  H24  SING  N  N  62  
RCK  C33  H25  SING  N  N  63  
RCK  C33  H26  SING  N  N  64  
RCK  N09  H27  SING  N  N  65  
#   #
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
RCK  InChI             InChI                 1.03   "InChI=1S/C25H27FN6OS/c26-22-9-5-4-8-20(22)16-27-23-21-17-28-32(11-10-19-6-2-1-3-7-19)24(21)30-25(29-23)34-18-31-12-14-33-15-13-31/h1-9,17H,10-16,18H2,(H,27,29,30)"  
RCK  InChIKey          InChI                 1.03   VXDFUYOZJBQCMJ-UHFFFAOYSA-N  
RCK  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24"  
RCK  SMILES            CACTVS                3.385  "Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24"  
RCK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCn2c3c(cn2)c(nc(n3)SCN4CCOCC4)NCc5ccccc5F"  
RCK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCn2c3c(cn2)c(nc(n3)SCN4CCOCC4)NCc5ccccc5F"  
#
_pdbx_chem_comp_identifier.comp_id          RCK
_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       "~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RCK  "Create component"  2020-09-24  PDBE  
RCK  "Initial release"   2021-10-06  RCSB  
##
