data_YJJ
#

_chem_comp.id                                   YJJ
_chem_comp.name                                 "N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H24 Cl N7 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-11
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       533.966
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YJJ
_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       7LZR
_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
YJJ  O14   O1   O   0  1  N  N  N  -27.740   3.467  32.338  -1.256   0.669  -0.047  O14   YJJ   1  
YJJ  C01   C1   C   0  1  N  N  N  -21.554   0.781  31.083   2.732  -3.471  -3.462  C01   YJJ   2  
YJJ  C03   C2   C   0  1  N  N  N  -23.081   2.604  31.475   1.043  -1.707  -3.374  C03   YJJ   3  
YJJ  C05   C3   C   0  1  Y  N  N  -25.075   2.727  30.299   1.187   0.143  -2.002  C05   YJJ   4  
YJJ  C06   C4   C   0  1  Y  N  N  -24.865   1.571  29.600   2.407  -0.321  -1.498  C06   YJJ   5  
YJJ  C07   C5   C   0  1  N  N  N  -23.609   0.835  29.842   2.933  -1.537  -1.988  C07   YJJ   6  
YJJ  C09   C6   C   0  1  Y  N  N  -26.027   1.363  28.778   2.850   0.672  -0.512  C09   YJJ   7  
YJJ  C10   C7   C   0  1  Y  N  N  -26.864   2.465  29.020   1.895   1.635  -0.485  C10   YJJ   8  
YJJ  C12   C8   C   0  1  N  N  N  -26.846   4.480  30.397  -0.287   2.136  -1.622  C12   YJJ   9  
YJJ  C13   C9   C   0  1  N  N  N  -27.890   4.263  31.486  -1.425   1.621  -0.780  C13   YJJ  10  
YJJ  C16   C10  C   0  1  Y  N  N  -30.076   5.185  32.239  -3.716   1.673  -0.150  C16   YJJ  11  
YJJ  C17   C11  C   0  1  Y  N  N  -29.983   4.680  33.521  -3.749   0.319   0.169  C17   YJJ  12  
YJJ  C18   C12  C   0  1  Y  N  N  -31.057   4.955  34.408  -4.843  -0.183   0.861  C18   YJJ  13  
YJJ  C20   C13  C   0  1  Y  N  N  -32.206   6.068  32.798  -5.843   1.900   0.925  C20   YJJ  14  
YJJ  C21   C14  C   0  1  Y  N  N  -31.196   5.884  31.860  -4.792   2.473   0.240  C21   YJJ  15  
YJJ  C24   C15  C   0  1  N  N  N  -31.919   5.065  36.669  -4.757  -2.372  -0.014  C24   YJJ  16  
YJJ  C25   C16  C   0  1  N  N  N  -32.120   4.176  37.926  -4.753  -3.846   0.396  C25   YJJ  17  
YJJ  C27   C17  C   0  1  N  N  N  -30.187   2.892  37.399  -6.108  -3.339   2.305  C27   YJJ  18  
YJJ  C28   C18  C   0  1  N  N  N  -29.867   3.803  36.219  -6.126  -1.859   1.914  C28   YJJ  19  
YJJ  C29   C19  C   0  1  Y  N  N  -26.357   0.341  27.805   4.089   0.625   0.301  C29   YJJ  20  
YJJ  C30   C20  C   0  1  Y  N  N  -27.681   0.034  27.527   4.927   1.740   0.361  C30   YJJ  21  
YJJ  C31   C21  C   0  1  Y  N  N  -28.028  -0.910  26.530   6.081   1.704   1.115  C31   YJJ  22  
YJJ  C32   C22  C   0  1  N  N  N  -29.518  -1.226  26.290   6.978   2.912   1.173  C32   YJJ  23  
YJJ  C33   C23  C   0  1  Y  N  N  -27.017  -1.562  25.827   6.417   0.558   1.821  C33   YJJ  24  
YJJ  C35   C24  C   0  1  Y  N  N  -25.675  -1.208  26.074   5.583  -0.568   1.768  C35   YJJ  25  
YJJ  C36   C25  C   0  1  Y  N  N  -25.344  -0.312  27.055   4.413  -0.527   1.008  C36   YJJ  26  
YJJ  C37   C26  C   0  1  N  N  N  -24.588  -1.904  25.327   5.927  -1.753   2.495  C37   YJJ  27  
YJJ  N02   N1   N   0  1  N  N  N  -22.802   1.427  30.790   2.224  -2.205  -2.926  N02   YJJ  28  
YJJ  N04   N2   N   0  1  N  N  N  -24.230   3.298  31.220   0.549  -0.584  -2.935  N04   YJJ  29  
YJJ  N11   N3   N   0  1  Y  N  N  -26.294   3.260  29.947   0.908   1.324  -1.378  N11   YJJ  30  
YJJ  N15   N4   N   0  1  N  N  N  -29.026   5.069  31.300  -2.632   2.219  -0.840  N15   YJJ  31  
YJJ  N19   N5   N   0  1  Y  N  N  -32.128   5.614  34.057  -5.844   0.611   1.212  N19   YJJ  32  
YJJ  N23   N6   N   0  1  N  N  N  -31.030   4.418  35.736  -4.890  -1.534   1.187  N23   YJJ  33  
YJJ  N38   N7   N   0  1  N  N  N  -23.693  -2.366  24.807   6.200  -2.692   3.072  N38   YJJ  34  
YJJ  O08   O2   O   0  1  N  N  N  -23.284  -0.224  29.311   3.993  -1.974  -1.573  O08   YJJ  35  
YJJ  O26   O3   O   0  1  N  N  N  -30.874   3.706  38.373  -5.947  -4.135   1.128  O26   YJJ  36  
YJJ  O34   O4   O   0  1  N  N  N  -27.301  -2.511  24.809   7.556   0.524   2.558  O34   YJJ  37  
YJJ  CL22  CL1  CL  0  0  N  N  N  -31.378   6.548  30.300  -4.806   4.168  -0.131  CL22  YJJ  38  
YJJ  H1    H1   H   0  1  N  N  N  -21.015   1.355  31.851   2.362  -4.297  -2.855  H1    YJJ  39  
YJJ  H2    H2   H   0  1  N  N  N  -21.746  -0.237  31.454   2.391  -3.593  -4.490  H2    YJJ  40  
YJJ  H3    H3   H   0  1  N  N  N  -20.945   0.729  30.169   3.822  -3.463  -3.439  H3    YJJ  41  
YJJ  H4    H4   H   0  1  N  N  N  -22.385   2.972  32.214   0.496  -2.259  -4.123  H4    YJJ  42  
YJJ  H5    H5   H   0  1  N  N  N  -27.814   2.646  28.539   1.916   2.516   0.139  H5    YJJ  43  
YJJ  H6    H6   H   0  1  N  N  N  -26.038   5.109  30.799  -0.559   2.075  -2.676  H6    YJJ  44  
YJJ  H7    H7   H   0  1  N  N  N  -27.320   4.991  29.546  -0.080   3.174  -1.359  H7    YJJ  45  
YJJ  H8    H8   H   0  1  N  N  N  -29.128   4.100  33.836  -2.936  -0.331  -0.116  H8    YJJ  46  
YJJ  H9    H9   H   0  1  N  N  N  -33.096   6.602  32.498  -6.678   2.514   1.229  H9    YJJ  47  
YJJ  H10   H10  H   0  1  N  N  N  -31.487   6.030  36.972  -3.823  -2.133  -0.522  H10   YJJ  48  
YJJ  H11   H11  H   0  1  N  N  N  -32.892   5.235  36.185  -5.595  -2.182  -0.684  H11   YJJ  49  
YJJ  H12   H12  H   0  1  N  N  N  -32.595   4.769  38.722  -4.712  -4.472  -0.495  H12   YJJ  50  
YJJ  H13   H13  H   0  1  N  N  N  -32.764   3.321  37.671  -3.884  -4.048   1.023  H13   YJJ  51  
YJJ  H14   H14  H   0  1  N  N  N  -30.832   2.063  37.074  -5.279  -3.525   2.987  H14   YJJ  52  
YJJ  H15   H15  H   0  1  N  N  N  -29.259   2.488  37.829  -7.047  -3.598   2.794  H15   YJJ  53  
YJJ  H16   H16  H   0  1  N  N  N  -29.414   3.205  35.414  -6.986  -1.661   1.275  H16   YJJ  54  
YJJ  H17   H17  H   0  1  N  N  N  -29.157   4.578  36.544  -6.192  -1.245   2.813  H17   YJJ  55  
YJJ  H18   H18  H   0  1  N  N  N  -28.465   0.526  28.084   4.670   2.635  -0.187  H18   YJJ  56  
YJJ  H19   H19  H   0  1  N  N  N  -29.830  -2.049  26.950   6.674   3.552   2.001  H19   YJJ  57  
YJJ  H20   H20  H   0  1  N  N  N  -30.122  -0.333  26.507   8.010   2.592   1.322  H20   YJJ  58  
YJJ  H21   H21  H   0  1  N  N  N  -29.666  -1.522  25.241   6.902   3.467   0.238  H21   YJJ  59  
YJJ  H22   H22  H   0  1  N  N  N  -24.305  -0.101  27.260   3.766  -1.390   0.963  H22   YJJ  60  
YJJ  H23   H23  H   0  1  N  N  N  -29.096   5.593  30.451  -2.747   3.028  -1.362  H23   YJJ  61  
YJJ  H24   H24  H   0  1  N  N  N  -28.239  -2.649  24.757   8.332   0.217   2.069  H24   YJJ  62  
#   #
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
YJJ  N38   C37  TRIP  N  N   1  
YJJ  O34   C33  SING  N  N   2  
YJJ  C37   C35  SING  N  N   3  
YJJ  C33   C35  DOUB  Y  N   4  
YJJ  C33   C31  SING  Y  N   5  
YJJ  C35   C36  SING  Y  N   6  
YJJ  C32   C31  SING  N  N   7  
YJJ  C31   C30  DOUB  Y  N   8  
YJJ  C36   C29  DOUB  Y  N   9  
YJJ  C30   C29  SING  Y  N  10  
YJJ  C29   C09  SING  N  N  11  
YJJ  C09   C10  DOUB  Y  N  12  
YJJ  C09   C06  SING  Y  N  13  
YJJ  C10   N11  SING  Y  N  14  
YJJ  O08   C07  DOUB  N  N  15  
YJJ  C06   C07  SING  N  N  16  
YJJ  C06   C05  DOUB  Y  N  17  
YJJ  C07   N02  SING  N  N  18  
YJJ  N11   C05  SING  Y  N  19  
YJJ  N11   C12  SING  N  N  20  
YJJ  C05   N04  SING  N  N  21  
YJJ  CL22  C21  SING  N  N  22  
YJJ  C12   C13  SING  N  N  23  
YJJ  N02   C01  SING  N  N  24  
YJJ  N02   C03  SING  N  N  25  
YJJ  N04   C03  DOUB  N  N  26  
YJJ  N15   C13  SING  N  N  27  
YJJ  N15   C16  SING  N  N  28  
YJJ  C13   O14  DOUB  N  N  29  
YJJ  C21   C16  DOUB  Y  N  30  
YJJ  C21   C20  SING  Y  N  31  
YJJ  C16   C17  SING  Y  N  32  
YJJ  C20   N19  DOUB  Y  N  33  
YJJ  C17   C18  DOUB  Y  N  34  
YJJ  N19   C18  SING  Y  N  35  
YJJ  C18   N23  SING  N  N  36  
YJJ  N23   C28  SING  N  N  37  
YJJ  N23   C24  SING  N  N  38  
YJJ  C28   C27  SING  N  N  39  
YJJ  C24   C25  SING  N  N  40  
YJJ  C27   O26  SING  N  N  41  
YJJ  C25   O26  SING  N  N  42  
YJJ  C01   H1   SING  N  N  43  
YJJ  C01   H2   SING  N  N  44  
YJJ  C01   H3   SING  N  N  45  
YJJ  C03   H4   SING  N  N  46  
YJJ  C10   H5   SING  N  N  47  
YJJ  C12   H6   SING  N  N  48  
YJJ  C12   H7   SING  N  N  49  
YJJ  C17   H8   SING  N  N  50  
YJJ  C20   H9   SING  N  N  51  
YJJ  C24   H10  SING  N  N  52  
YJJ  C24   H11  SING  N  N  53  
YJJ  C25   H12  SING  N  N  54  
YJJ  C25   H13  SING  N  N  55  
YJJ  C27   H14  SING  N  N  56  
YJJ  C27   H15  SING  N  N  57  
YJJ  C28   H16  SING  N  N  58  
YJJ  C28   H17  SING  N  N  59  
YJJ  C30   H18  SING  N  N  60  
YJJ  C32   H19  SING  N  N  61  
YJJ  C32   H20  SING  N  N  62  
YJJ  C32   H21  SING  N  N  63  
YJJ  C36   H22  SING  N  N  64  
YJJ  N15   H23  SING  N  N  65  
YJJ  O34   H24  SING  N  N  66  
#   #
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
YJJ  SMILES            ACDLabs               12.01  "N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(C)C(=O)c12"  
YJJ  InChI             InChI                 1.03   "InChI=1S/C26H24ClN7O4/c1-15-7-16(8-17(10-28)24(15)36)18-12-34(25-23(18)26(37)32(2)14-30-25)13-22(35)31-20-9-21(29-11-19(20)27)33-3-5-38-6-4-33/h7-9,11-12,14,36H,3-6,13H2,1-2H3,(H,29,31,35)"  
YJJ  InChIKey          InChI                 1.03   WWIDJSKICASXQS-UHFFFAOYSA-N  
YJJ  SMILES_CANONICAL  CACTVS                3.385  "CN1C=Nc2n(CC(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O)c(c5)C#N)c2C1=O"  
YJJ  SMILES            CACTVS                3.385  "CN1C=Nc2n(CC(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O)c(c5)C#N)c2C1=O"  
YJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C)CC(=O)Nc4cc(ncc4Cl)N5CCOCC5"  
YJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C)CC(=O)Nc4cc(ncc4Cl)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
YJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide"  
YJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(5-chloranyl-2-morpholin-4-yl-pyridin-4-yl)-2-[5-(3-cyano-5-methyl-4-oxidanyl-phenyl)-3-methyl-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YJJ  "Create component"  2021-03-11  RCSB  
YJJ  "Initial release"   2022-03-16  RCSB  
##
