data_YJS
#

_chem_comp.id                                   YJS
_chem_comp.name                                 "3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H25 Cl2 N7 O5"
_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                       586.427
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YJS
_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       7LZS
_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
YJS  N11   N1   N   0  1  N  N  N   -7.691   0.885  196.117   2.766   2.296   0.947  N11   YJS   1  
YJS  C12   C1   C   0  1  N  N  N   -7.349   0.102  197.195   1.606   1.613   0.898  C12   YJS   2  
YJS  O13   O1   O   0  1  N  N  N   -8.057  -0.800  197.606   1.490   0.668   0.147  O13   YJS   3  
YJS  C01   C2   C   0  1  N  N  N  -12.701   0.206  197.875   7.688  -1.109  -1.085  C01   YJS   4  
YJS  C02   C3   C   0  1  N  N  S  -12.496  -0.999  196.924   6.491  -1.446  -1.975  C02   YJS   5  
YJS  C03   C4   C   0  1  N  N  N  -13.617  -1.985  197.084   6.572  -2.913  -2.406  C03   YJS   6  
YJS  C05   C5   C   0  1  N  N  N  -14.686  -1.086  195.130   5.282  -3.566  -0.496  C05   YJS   7  
YJS  C06   C6   C   0  1  N  N  N  -13.663   0.003  195.142   5.188  -2.106  -0.045  C06   YJS   8  
YJS  C08   C7   C   0  1  Y  N  N  -11.231   0.190  195.156   5.108   0.106  -0.861  C08   YJS   9  
YJS  C09   C8   C   0  1  Y  N  N  -10.077   0.142  195.908   3.994   0.510  -0.137  C09   YJS  10  
YJS  C10   C9   C   0  1  Y  N  N   -8.933   0.814  195.399   3.871   1.848   0.220  C10   YJS  11  
YJS  C14   C10  C   0  1  N  N  N   -5.983   0.426  197.821   0.452   2.023   1.777  C14   YJS  12  
YJS  C16   C11  C   0  1  Y  N  N   -4.660  -1.596  197.500  -1.712   1.388   0.674  C16   YJS  13  
YJS  C17   C12  C   0  1  Y  N  N   -4.247  -2.626  198.289  -2.592   0.355   0.697  C17   YJS  14  
YJS  C18   C13  C   0  1  Y  N  N   -4.763  -2.389  199.620  -2.061  -0.619   1.656  C18   YJS  15  
YJS  C19   C14  C   0  1  Y  N  N   -5.449  -1.233  199.557  -0.868  -0.077   2.148  C19   YJS  16  
YJS  C21   C15  C   0  1  N  N  N   -6.049  -1.341  201.933  -0.568  -1.933   3.485  C21   YJS  17  
YJS  C23   C16  C   0  1  N  N  N   -5.268  -3.229  203.295  -2.120  -3.818   3.565  C23   YJS  18  
YJS  C24   C17  C   0  1  N  N  N   -4.682  -3.124  200.935  -2.488  -1.879   2.131  C24   YJS  19  
YJS  C26   C18  C   0  1  Y  N  N   -3.411  -3.746  197.728  -3.843   0.236  -0.092  C26   YJS  20  
YJS  C27   C19  C   0  1  Y  N  N   -2.566  -4.507  198.482  -4.757   1.282  -0.106  C27   YJS  21  
YJS  C28   C20  C   0  1  Y  N  N   -1.837  -5.494  197.853  -5.932   1.166  -0.849  C28   YJS  22  
YJS  C29   C21  C   0  1  N  N  N   -0.878  -6.347  198.657  -6.908   2.273  -0.871  C29   YJS  23  
YJS  C32   C22  C   0  1  Y  N  N   -1.949  -5.696  196.507  -6.183  -0.006  -1.576  C32   YJS  24  
YJS  C34   C23  C   0  1  Y  N  N   -2.802  -4.913  195.767  -5.262  -1.046  -1.553  C34   YJS  25  
YJS  C36   C24  C   0  1  Y  N  N   -3.533  -3.951  196.357  -4.098  -0.926  -0.823  C36   YJS  26  
YJS  C37   C25  C   0  1  Y  N  N   -9.053   1.512  194.222   4.879   2.734  -0.167  C37   YJS  27  
YJS  C39   C26  C   0  1  Y  N  N  -10.252   1.529  193.503   5.956   2.256  -0.885  C39   YJS  28  
YJS  N07   N2   N   0  1  N  N  N  -12.441  -0.490  195.602   5.245  -1.230  -1.225  N07   YJS  29  
YJS  N15   N3   N   0  1  Y  N  N   -5.368  -0.775  198.272  -0.685   1.130   1.539  N15   YJS  30  
YJS  N20   N4   N   0  1  N  N  N   -6.128  -0.658  200.699  -0.163  -0.771   3.057  N20   YJS  31  
YJS  N22   N5   N   0  1  N  N  N   -5.331  -2.552  202.016  -1.716  -2.509   3.046  N22   YJS  32  
YJS  N30   N6   N   0  1  N  N  N   -0.132  -7.430  197.993  -6.664   3.399  -0.171  N30   YJS  33  
YJS  N40   N7   N   0  1  Y  N  N  -11.313   0.871  194.004   6.040   0.980  -1.213  N40   YJS  34  
YJS  O04   O2   O   0  1  N  N  N  -14.835  -1.604  196.442   6.483  -3.750  -1.250  O04   YJS  35  
YJS  O25   O3   O   0  1  N  N  N   -4.099  -4.118  201.064  -3.521  -2.385   1.728  O25   YJS  36  
YJS  O31   O4   O   0  1  N  N  N   -0.696  -6.087  199.813  -7.931   2.169  -1.519  O31   YJS  37  
YJS  O33   O5   O   0  1  N  N  N   -1.203  -6.729  195.942  -7.324  -0.125  -2.300  O33   YJS  38  
YJS  CL35  CL1  CL  0  0  N  N  N   -2.956  -5.154  194.033  -5.570  -2.494  -2.459  CL35  YJS  39  
YJS  CL38  CL2  CL  0  0  N  N  N   -7.655   2.391  193.566   4.778   4.416   0.250  CL38  YJS  40  
YJS  H111  H1   H   0  0  N  N  N   -7.020   1.559  195.808   2.833   3.101   1.485  H111  YJS  41  
YJS  H011  H2   H   0  0  N  N  N  -12.749  -0.151  198.914   8.612  -1.273  -1.640  H011  YJS  42  
YJS  H012  H3   H   0  0  N  N  N  -11.860   0.906  197.766   7.630  -0.064  -0.778  H012  YJS  43  
YJS  H013  H4   H   0  0  N  N  N  -13.640   0.719  197.620   7.677  -1.748  -0.202  H013  YJS  44  
YJS  H021  H5   H   0  0  N  N  N  -11.546  -1.490  197.183   6.501  -0.807  -2.857  H021  YJS  45  
YJS  H031  H6   H   0  0  N  N  N  -13.818  -2.106  198.159   5.748  -3.139  -3.083  H031  YJS  46  
YJS  H032  H7   H   0  0  N  N  N  -13.292  -2.947  196.661   7.520  -3.092  -2.914  H032  YJS  47  
YJS  H051  H8   H   0  0  N  N  N  -15.649  -0.682  194.783   5.298  -4.216   0.378  H051  YJS  48  
YJS  H052  H9   H   0  0  N  N  N  -14.360  -1.889  194.453   4.421  -3.811  -1.118  H052  YJS  49  
YJS  H061  H10  H   0  0  N  N  N  -13.536   0.394  194.122   4.246  -1.947   0.481  H061  YJS  50  
YJS  H062  H11  H   0  0  N  N  N  -14.001   0.812  195.806   6.020  -1.876   0.620  H062  YJS  51  
YJS  H091  H12  H   0  0  N  N  N  -10.043  -0.387  196.849   3.235  -0.204   0.144  H091  YJS  52  
YJS  H142  H13  H   0  0  N  N  N   -5.340   0.906  197.069   0.752   1.959   2.823  H142  YJS  53  
YJS  H141  H14  H   0  0  N  N  N   -6.123   1.108  198.673   0.164   3.048   1.544  H141  YJS  54  
YJS  H161  H15  H   0  0  N  N  N   -4.452  -1.469  196.448  -1.806   2.274   0.063  H161  YJS  55  
YJS  H211  H16  H   0  0  N  N  N   -6.536  -0.938  202.809   0.031  -2.456   4.216  H211  YJS  56  
YJS  H231  H17  H   0  0  N  N  N   -5.829  -2.651  204.044  -1.381  -4.167   4.286  H231  YJS  57  
YJS  H233  H18  H   0  0  N  N  N   -5.709  -4.232  203.201  -3.091  -3.732   4.053  H233  YJS  58  
YJS  H232  H19  H   0  0  N  N  N   -4.218  -3.318  203.611  -2.190  -4.530   2.742  H232  YJS  59  
YJS  H271  H20  H   0  0  N  N  N   -2.471  -4.340  199.545  -4.558   2.183   0.456  H271  YJS  60  
YJS  H361  H21  H   0  0  N  N  N   -4.208  -3.343  195.773  -3.386  -1.738  -0.810  H361  YJS  61  
YJS  H391  H22  H   0  0  N  N  N  -10.325   2.059  192.565   6.736   2.937  -1.191  H391  YJS  62  
YJS  H301  H23  H   0  0  N  N  N    0.540  -7.963  198.508  -5.848   3.482   0.346  H301  YJS  63  
YJS  H302  H24  H   0  0  N  N  N   -0.297  -7.632  197.028  -7.305   4.127  -0.185  H302  YJS  64  
YJS  H331  H25  H   0  0  N  N  N   -0.679  -7.147  196.615  -7.246   0.187  -3.211  H331  YJS  65  
#   #
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
YJS  C39   N40   DOUB  Y  N   1  
YJS  C39   C37   SING  Y  N   2  
YJS  CL38  C37   SING  N  N   3  
YJS  N40   C08   SING  Y  N   4  
YJS  CL35  C34   SING  N  N   5  
YJS  C37   C10   DOUB  Y  N   6  
YJS  C05   C06   SING  N  N   7  
YJS  C05   O04   SING  N  N   8  
YJS  C06   N07   SING  N  N   9  
YJS  C08   N07   SING  N  N  10  
YJS  C08   C09   DOUB  Y  N  11  
YJS  C10   C09   SING  Y  N  12  
YJS  C10   N11   SING  N  N  13  
YJS  N07   C02   SING  N  N  14  
YJS  C34   C36   DOUB  Y  N  15  
YJS  C34   C32   SING  Y  N  16  
YJS  O33   C32   SING  N  N  17  
YJS  N11   C12   SING  N  N  18  
YJS  C36   C26   SING  Y  N  19  
YJS  O04   C03   SING  N  N  20  
YJS  C32   C28   DOUB  Y  N  21  
YJS  C02   C03   SING  N  N  22  
YJS  C02   C01   SING  N  N  23  
YJS  C12   O13   DOUB  N  N  24  
YJS  C12   C14   SING  N  N  25  
YJS  C16   N15   SING  Y  N  26  
YJS  C16   C17   DOUB  Y  N  27  
YJS  C26   C17   SING  N  N  28  
YJS  C26   C27   DOUB  Y  N  29  
YJS  C14   N15   SING  N  N  30  
YJS  C28   C27   SING  Y  N  31  
YJS  C28   C29   SING  N  N  32  
YJS  N30   C29   SING  N  N  33  
YJS  N15   C19   SING  Y  N  34  
YJS  C17   C18   SING  Y  N  35  
YJS  C29   O31   DOUB  N  N  36  
YJS  C19   C18   DOUB  Y  N  37  
YJS  C19   N20   SING  N  N  38  
YJS  C18   C24   SING  N  N  39  
YJS  N20   C21   DOUB  N  N  40  
YJS  C24   O25   DOUB  N  N  41  
YJS  C24   N22   SING  N  N  42  
YJS  C21   N22   SING  N  N  43  
YJS  N22   C23   SING  N  N  44  
YJS  N11   H111  SING  N  N  45  
YJS  C01   H011  SING  N  N  46  
YJS  C01   H012  SING  N  N  47  
YJS  C01   H013  SING  N  N  48  
YJS  C02   H021  SING  N  N  49  
YJS  C03   H031  SING  N  N  50  
YJS  C03   H032  SING  N  N  51  
YJS  C05   H051  SING  N  N  52  
YJS  C05   H052  SING  N  N  53  
YJS  C06   H061  SING  N  N  54  
YJS  C06   H062  SING  N  N  55  
YJS  C09   H091  SING  N  N  56  
YJS  C14   H142  SING  N  N  57  
YJS  C14   H141  SING  N  N  58  
YJS  C16   H161  SING  N  N  59  
YJS  C21   H211  SING  N  N  60  
YJS  C23   H231  SING  N  N  61  
YJS  C23   H233  SING  N  N  62  
YJS  C23   H232  SING  N  N  63  
YJS  C27   H271  SING  N  N  64  
YJS  C36   H361  SING  N  N  65  
YJS  C39   H391  SING  N  N  66  
YJS  N30   H301  SING  N  N  67  
YJS  N30   H302  SING  N  N  68  
YJS  O33   H331  SING  N  N  69  
#   #
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
YJS  SMILES            ACDLabs               12.01  "NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2N=CN(C)C(=O)c12"  
YJS  InChI             InChI                 1.03   "InChI=1S/C26H25Cl2N7O5/c1-13-11-40-4-3-35(13)20-7-19(18(28)8-30-20)32-21(36)10-34-9-16(22-25(34)31-12-33(2)26(22)39)14-5-15(24(29)38)23(37)17(27)6-14/h5-9,12-13,37H,3-4,10-11H2,1-2H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1"  
YJS  InChIKey          InChI                 1.03   NDRFFOKFYGUOKD-ZDUSSCGKSA-N  
YJS  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2"  
YJS  SMILES            CACTVS                3.385  "C[CH]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2"  
YJS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N"  
YJS  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N"  
#   #
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
YJS  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide"  
YJS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-chloranyl-5-[7-[2-[[5-chloranyl-2-[(3~{S})-3-methylmorpholin-4-yl]pyridin-4-yl]amino]-2-oxidanylidene-ethyl]-3-methyl-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxidanyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YJS  "Create component"  2021-03-11  RCSB  
YJS  "Initial release"   2022-03-16  RCSB  
##
