data_R6P
#

_chem_comp.id                                   R6P
_chem_comp.name                                 "(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H32 N8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-03
_chem_comp.pdbx_modified_date                   2021-02-12
_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                       480.607
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R6P
_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       6VNB
_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
R6P  C13  C1   C  0  1  Y  N  N  47.244  -2.252  -27.959  -3.413   0.220  -0.414  C13  R6P   1  
R6P  C15  C2   C  0  1  Y  N  N  46.101  -3.877  -29.685  -1.145   1.228   0.130  C15  R6P   2  
R6P  C17  C3   C  0  1  Y  N  N  44.799  -4.880  -31.232   0.865   0.111   0.373  C17  R6P   3  
R6P  C20  C4   C  0  1  Y  N  N  44.969  -2.629  -33.284   3.637  -1.990   1.349  C20  R6P   4  
R6P  C21  C5   C  0  1  Y  N  N  45.092  -1.714  -34.284   5.015  -2.037   1.274  C21  R6P   5  
R6P  C22  C6   C  0  1  Y  N  N  44.484  -1.909  -35.505   5.688  -1.227   0.377  C22  R6P   6  
R6P  C24  C7   C  0  1  N  N  N  43.315  -0.434  -36.482   7.771   0.100   0.613  C24  R6P   7  
R6P  C28  C8   C  0  1  N  N  N  45.319  -0.816  -37.957   7.615  -1.693  -1.115  C28  R6P   8  
R6P  C02  C9   C  0  1  N  N  N  46.258  -0.605  -25.643  -6.773  -1.615  -2.440  C02  R6P   9  
R6P  C03  C10  C  0  1  N  N  N  47.248   0.361  -26.254  -5.557  -0.937  -1.962  C03  R6P  10  
R6P  C04  C11  C  0  1  N  N  S  48.349  -0.294  -27.053  -5.872  -0.169  -0.677  C04  R6P  11  
R6P  C05  C12  C  0  1  N  N  N  49.254  -1.059  -26.113  -6.246  -1.158   0.429  C05  R6P  12  
R6P  C06  C13  C  0  1  N  N  N  49.755  -0.106  -24.978  -7.484  -1.982   0.021  C06  R6P  13  
R6P  C07  C14  C  0  1  N  N  N  50.900  -0.672  -24.592  -8.328  -2.168   1.294  C07  R6P  14  
R6P  C08  C15  C  0  1  N  N  N  51.482  -1.438  -25.912  -7.573  -1.450   2.432  C08  R6P  15  
R6P  C09  C16  C  0  1  N  N  N  50.575  -1.283  -26.888  -6.696  -0.401   1.703  C09  R6P  16  
R6P  C12  C17  C  0  1  Y  N  N  47.174  -1.583  -30.001  -3.480   2.235   0.561  C12  R6P  17  
R6P  C14  C18  C  0  1  Y  N  N  46.844  -2.637  -29.218  -2.625   1.217   0.089  C14  R6P  18  
R6P  C19  C19  C  0  1  Y  N  N  44.282  -3.792  -33.479   2.926  -1.132   0.520  C19  R6P  19  
R6P  C23  C20  C  0  1  N  N  N  44.723  -0.826  -36.613   7.192  -1.281   0.297  C23  R6P  20  
R6P  C25  C21  C  0  1  N  N  N  42.819   0.509  -37.568   9.294   0.055   0.472  C25  R6P  21  
R6P  C27  C22  C  0  1  N  N  N  44.721   0.133  -38.976   9.144  -1.686  -1.207  C27  R6P  22  
R6P  C29  C23  C  0  1  Y  N  N  43.832  -3.114  -35.703   4.984  -0.368  -0.446  C29  R6P  23  
R6P  C30  C24  C  0  1  Y  N  N  43.715  -4.010  -34.689   3.605  -0.319  -0.379  C30  R6P  24  
R6P  C32  C25  C  0  1  Y  N  N  45.223  -6.101  -29.364   0.978   2.385   0.006  C32  R6P  25  
R6P  C33  C26  C  0  1  Y  N  N  45.955  -5.053  -28.917  -0.429   2.424  -0.042  C33  R6P  26  
R6P  C34  C27  C  0  1  Y  N  N  46.392  -5.489  -27.688  -0.790   3.821  -0.276  C34  R6P  27  
R6P  C35  C28  C  0  1  Y  N  N  45.937  -6.743  -27.458   0.359   4.512  -0.353  C35  R6P  28  
R6P  N01  N1   N  0  1  N  N  N  45.545  -1.311  -25.208  -7.711  -2.138  -2.809  N01  R6P  29  
R6P  N10  N2   N  0  1  Y  N  N  47.779  -1.112  -28.075  -4.696   0.601  -0.267  N10  R6P  30  
R6P  N11  N3   N  0  1  Y  N  N  47.726  -0.698  -29.266  -4.712   1.860   0.346  N11  R6P  31  
R6P  N16  N4   N  0  1  Y  N  N  45.480  -3.840  -30.834  -0.461   0.104   0.335  N16  R6P  32  
R6P  N18  N5   N  0  1  N  N  N  44.138  -4.811  -32.490   1.531  -1.086   0.590  N18  R6P  33  
R6P  N26  N6   N  0  1  N  N  N  43.265   0.113  -38.910   9.648  -0.342  -0.897  N26  R6P  34  
R6P  N31  N7   N  0  1  Y  N  N  44.643  -5.979  -30.573   1.576   1.214   0.211  N31  R6P  35  
R6P  N36  N8   N  0  1  Y  N  N  45.240  -7.073  -28.467   1.424   3.664  -0.186  N36  R6P  36  
R6P  H1   H1   H  0  1  N  N  N  47.124  -2.816  -27.046  -3.069  -0.704  -0.855  H1   R6P  37  
R6P  H2   H2   H  0  1  N  N  N  45.421  -2.432  -32.323   3.112  -2.623   2.049  H2   R6P  38  
R6P  H3   H3   H  0  1  N  N  N  45.676  -0.821  -34.118   5.568  -2.707   1.915  H3   R6P  39  
R6P  H4   H4   H  0  1  N  N  N  43.186   0.064  -35.510   7.363   0.834  -0.082  H4   R6P  40  
R6P  H5   H5   H  0  1  N  N  N  42.700  -1.346  -36.512   7.508   0.381   1.633  H5   R6P  41  
R6P  H6   H6   H  0  1  N  N  N  45.233  -1.834  -38.364   7.241  -2.694  -1.330  H6   R6P  42  
R6P  H7   H7   H  0  1  N  N  N  46.381  -0.554  -37.845   7.203  -0.988  -1.838  H7   R6P  43  
R6P  H8   H8   H  0  1  N  N  N  47.711   0.939  -25.441  -4.782  -1.678  -1.762  H8   R6P  44  
R6P  H9   H9   H  0  1  N  N  N  46.698   1.041  -26.920  -5.205  -0.241  -2.724  H9   R6P  45  
R6P  H10  H10  H  0  1  N  N  N  48.945   0.502  -27.523  -6.707   0.509  -0.855  H10  R6P  46  
R6P  H11  H11  H  0  1  N  N  N  48.812  -1.990  -25.729  -5.405  -1.816   0.651  H11  R6P  47  
R6P  H12  H12  H  0  1  N  N  N  49.927   0.910  -25.363  -8.059  -1.444  -0.733  H12  R6P  48  
R6P  H13  H13  H  0  1  N  N  N  49.034  -0.067  -24.148  -7.175  -2.953  -0.367  H13  R6P  49  
R6P  H14  H14  H  0  1  N  N  N  50.717  -1.392  -23.780  -9.312  -1.721   1.158  H14  R6P  50  
R6P  H15  H15  H  0  1  N  N  N  51.610   0.095  -24.249  -8.429  -3.229   1.523  H15  R6P  51  
R6P  H16  H16  H  0  1  N  N  N  51.625  -2.507  -25.696  -8.275  -0.959   3.105  H16  R6P  52  
R6P  H17  H17  H  0  1  N  N  N  52.442  -0.993  -26.214  -6.949  -2.156   2.981  H17  R6P  53  
R6P  H18  H18  H  0  1  N  N  N  50.515  -2.183  -27.517  -5.836  -0.125   2.313  H18  R6P  54  
R6P  H19  H19  H  0  1  N  N  N  50.816  -0.412  -27.516  -7.284   0.479   1.442  H19  R6P  55  
R6P  H20  H20  H  0  1  N  N  N  47.000  -1.505  -31.064  -3.170   3.161   1.021  H20  R6P  56  
R6P  H21  H21  H  0  1  N  N  N  45.269  -0.037  -36.075   7.570  -2.008   1.017  H21  R6P  57  
R6P  H22  H22  H  0  1  N  N  N  43.197   1.520  -37.356   9.708   1.041   0.682  H22  R6P  58  
R6P  H23  H23  H  0  1  N  N  N  41.719   0.518  -37.551   9.703  -0.669   1.177  H23  R6P  59  
R6P  H24  H24  H  0  1  N  N  N  45.041  -0.172  -39.984   9.553  -2.401  -0.494  H24  R6P  60  
R6P  H25  H25  H  0  1  N  N  N  45.077   1.153  -38.771   9.448  -1.964  -2.216  H25  R6P  61  
R6P  H26  H26  H  0  1  N  N  N  43.413  -3.343  -36.672   5.512   0.264  -1.145  H26  R6P  62  
R6P  H27  H27  H  0  1  N  N  N  43.156  -4.919  -34.852   3.056   0.352  -1.022  H27  R6P  63  
R6P  H28  H28  H  0  1  N  N  N  47.006  -4.917  -27.008  -1.789   4.221  -0.370  H28  R6P  64  
R6P  H29  H29  H  0  1  N  N  N  46.130  -7.347  -26.584   0.433   5.576  -0.522  H29  R6P  65  
R6P  H30  H30  H  0  1  N  N  N  43.505  -5.555  -32.704   1.028  -1.891   0.791  H30  R6P  66  
R6P  H31  H31  H  0  1  N  N  N  42.894   0.751  -39.584  10.645  -0.287  -1.043  H31  R6P  67  
R6P  H33  H33  H  0  1  N  N  N  44.768  -7.949  -28.569   2.356   3.931  -0.201  H33  R6P  68  
#   #
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
R6P  C27  N26  SING  N  N   1  
R6P  C27  C28  SING  N  N   2  
R6P  N26  C25  SING  N  N   3  
R6P  C28  C23  SING  N  N   4  
R6P  C25  C24  SING  N  N   5  
R6P  C23  C24  SING  N  N   6  
R6P  C23  C22  SING  N  N   7  
R6P  C29  C22  DOUB  Y  N   8  
R6P  C29  C30  SING  Y  N   9  
R6P  C22  C21  SING  Y  N  10  
R6P  C30  C19  DOUB  Y  N  11  
R6P  C21  C20  DOUB  Y  N  12  
R6P  C19  C20  SING  Y  N  13  
R6P  C19  N18  SING  N  N  14  
R6P  N18  C17  SING  N  N  15  
R6P  C17  N16  DOUB  Y  N  16  
R6P  C17  N31  SING  Y  N  17  
R6P  N16  C15  SING  Y  N  18  
R6P  N31  C32  DOUB  Y  N  19  
R6P  C12  N11  DOUB  Y  N  20  
R6P  C12  C14  SING  Y  N  21  
R6P  C15  C14  SING  N  N  22  
R6P  C15  C33  DOUB  Y  N  23  
R6P  C32  C33  SING  Y  N  24  
R6P  C32  N36  SING  Y  N  25  
R6P  N11  N10  SING  Y  N  26  
R6P  C14  C13  DOUB  Y  N  27  
R6P  C33  C34  SING  Y  N  28  
R6P  N36  C35  SING  Y  N  29  
R6P  N10  C13  SING  Y  N  30  
R6P  N10  C04  SING  N  N  31  
R6P  C34  C35  DOUB  Y  N  32  
R6P  C04  C03  SING  N  N  33  
R6P  C04  C05  SING  N  N  34  
R6P  C09  C05  SING  N  N  35  
R6P  C09  C08  SING  N  N  36  
R6P  C03  C02  SING  N  N  37  
R6P  C05  C06  SING  N  N  38  
R6P  C08  C07  SING  N  N  39  
R6P  C02  N01  TRIP  N  N  40  
R6P  C06  C07  SING  N  N  41  
R6P  C13  H1   SING  N  N  42  
R6P  C20  H2   SING  N  N  43  
R6P  C21  H3   SING  N  N  44  
R6P  C24  H4   SING  N  N  45  
R6P  C24  H5   SING  N  N  46  
R6P  C28  H6   SING  N  N  47  
R6P  C28  H7   SING  N  N  48  
R6P  C03  H8   SING  N  N  49  
R6P  C03  H9   SING  N  N  50  
R6P  C04  H10  SING  N  N  51  
R6P  C05  H11  SING  N  N  52  
R6P  C06  H12  SING  N  N  53  
R6P  C06  H13  SING  N  N  54  
R6P  C07  H14  SING  N  N  55  
R6P  C07  H15  SING  N  N  56  
R6P  C08  H16  SING  N  N  57  
R6P  C08  H17  SING  N  N  58  
R6P  C09  H18  SING  N  N  59  
R6P  C09  H19  SING  N  N  60  
R6P  C12  H20  SING  N  N  61  
R6P  C23  H21  SING  N  N  62  
R6P  C25  H22  SING  N  N  63  
R6P  C25  H23  SING  N  N  64  
R6P  C27  H24  SING  N  N  65  
R6P  C27  H25  SING  N  N  66  
R6P  C29  H26  SING  N  N  67  
R6P  C30  H27  SING  N  N  68  
R6P  C34  H28  SING  N  N  69  
R6P  C35  H29  SING  N  N  70  
R6P  N18  H30  SING  N  N  71  
R6P  N26  H31  SING  N  N  72  
R6P  N36  H33  SING  N  N  73  
#   #
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
R6P  SMILES            ACDLabs               12.01  "c5c(c2c1c(ncc1)nc(n2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6"  
R6P  InChI             InChI                 1.03   "InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m0/s1"  
R6P  InChIKey          InChI                 1.03   RGIJZWRVCBSGJV-VWLOTQADSA-N  
R6P  SMILES_CANONICAL  CACTVS                3.385  "N#CC[C@@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36"  
R6P  SMILES            CACTVS                3.385  "N#CC[CH](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36"  
R6P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)[C@@H](CC#N)C6CCCC6"  
R6P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)C(CC#N)C6CCCC6"  
#   #
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
R6P  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile"  
R6P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-3-cyclopentyl-3-[4-[2-[(4-piperidin-4-ylphenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R6P  "Create component"  2020-02-03  RCSB  
R6P  "Initial release"   2021-02-17  RCSB  
##
