data_E1I
# 
_chem_comp.id                                    E1I 
_chem_comp.name                                  "N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-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                               "C30 H28 Cl N9 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-01 
_chem_comp.pdbx_modified_date                    2022-12-09 
_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                        614.054 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E1I 
_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        7T0T 
_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 
E1I C01  C1  C  0 1 N N N -19.208 10.030 28.489 3.193  3.904  -0.823 C01  E1I 1  
E1I N08  N1  N  0 1 Y N N -17.902 4.524  29.213 0.853  -0.356 1.844  N08  E1I 2  
E1I N02  N2  N  0 1 N N N -18.911 8.604  28.609 2.550  2.799  -0.108 N02  E1I 3  
E1I C03  C2  C  0 1 N N N -18.019 8.163  29.643 3.120  1.572  -0.110 C03  E1I 4  
E1I C05  C3  C  0 1 Y N N -17.709 6.676  29.792 2.471  0.533  0.591  C05  E1I 5  
E1I C06  C4  C  0 1 Y N N -16.924 5.882  30.677 2.753  -0.890 0.817  C06  E1I 6  
E1I C07  C5  C  0 1 Y N N -17.067 4.548  30.250 1.740  -1.364 1.585  C07  E1I 7  
E1I C09  C6  C  0 1 N N N -18.265 3.338  28.432 -0.366 -0.499 2.644  C09  E1I 8  
E1I C10  C7  C  0 1 N N N -19.445 2.558  29.027 -1.536 -0.767 1.733  C10  E1I 9  
E1I C13  C8  C  0 1 Y N N -20.441 0.173  29.218 -3.829 -1.308 1.423  C13  E1I 10 
E1I C14  C9  C  0 1 Y N N -21.773 0.558  29.156 -3.790 -1.054 0.057  C14  E1I 11 
E1I C15  C10 C  0 1 Y N N -22.731 -0.390 29.520 -4.863 -1.447 -0.733 C15  E1I 12 
E1I C17  C11 C  0 1 Y N N -21.133 -2.021 29.946 -5.979 -2.312 1.097  C17  E1I 13 
E1I C18  C12 C  0 1 Y N N -20.139 -1.119 29.588 -4.953 -1.952 1.946  C18  E1I 14 
E1I C21  C13 C  0 1 N N N -24.491 0.929  28.350 -6.063 -1.691 -2.749 C21  E1I 15 
E1I C22  C14 C  0 1 N N N -25.776 1.715  28.621 -5.967 -1.452 -4.258 C22  E1I 16 
E1I C24  C15 C  0 1 N N N -26.547 -0.577 28.759 -4.563 0.453  -3.887 C24  E1I 17 
E1I C25  C16 C  0 1 N N N -25.258 -1.076 29.454 -4.644 0.233  -2.374 C25  E1I 18 
E1I C26  C17 C  0 1 Y N N -18.286 5.773  28.906 1.268  0.805  1.256  C26  E1I 19 
E1I C28  C18 C  0 1 N N N -19.494 7.640  27.701 1.375  3.007  0.558  C28  E1I 20 
E1I C29  C19 C  0 1 Y N N -20.440 8.028  26.552 0.774  4.355  0.542  C29  E1I 21 
E1I C30  C20 C  0 1 Y N N -20.346 9.102  25.677 -0.485 4.718  1.068  C30  E1I 22 
E1I C33  C21 C  0 1 N N N -23.350 7.515  24.485 0.664  7.896  -0.206 C33  E1I 23 
E1I C34  C22 C  0 1 Y N N -21.565 7.324  26.184 1.340  5.497  0.015  C34  E1I 24 
E1I C35  C23 C  0 1 Y N N -16.098 6.245  31.763 3.915  -1.656 0.306  C35  E1I 25 
E1I C36  C24 C  0 1 Y N N -15.983 5.358  32.845 4.672  -2.441 1.179  C36  E1I 26 
E1I C37  C25 C  0 1 Y N N -15.139 5.662  33.916 5.753  -3.156 0.710  C37  E1I 27 
E1I C38  C26 C  0 1 N N N -15.023 4.712  35.119 6.563  -4.001 1.660  C38  E1I 28 
E1I C39  C27 C  0 1 Y N N -14.403 6.829  33.895 6.098  -3.102 -0.632 C39  E1I 29 
E1I C41  C28 C  0 1 Y N N -14.507 7.691  32.801 5.345  -2.316 -1.517 C41  E1I 30 
E1I C42  C29 C  0 1 Y N N -15.358 7.398  31.733 4.248  -1.598 -1.043 C42  E1I 31 
E1I C43  C30 C  0 1 N N N -13.722 8.985  32.761 5.698  -2.257 -2.904 C43  E1I 32 
E1I N12  N3  N  0 1 N N N -19.386 1.102  28.798 -2.769 -0.934 2.251  N12  E1I 33 
E1I N16  N4  N  0 1 Y N N -22.393 -1.618 29.886 -5.911 -2.055 -0.196 N16  E1I 34 
E1I N20  N5  N  0 1 N N N -24.134 0.026  29.477 -4.838 -1.199 -2.101 N20  E1I 35 
E1I N27  N6  N  0 1 N N N -19.169 6.229  27.850 0.763  2.046  1.211  N27  E1I 36 
E1I N31  N7  N  0 1 Y N N -21.376 9.034  24.835 -0.658 5.994  0.861  N31  E1I 37 
E1I N32  N8  N  0 1 Y N N -22.122 7.942  25.158 0.468  6.503  0.205  N32  E1I 38 
E1I N44  N9  N  0 1 N N N -13.151 9.956  32.709 5.978  -2.210 -4.004 N44  E1I 39 
E1I O04  O1  O  0 1 N N N -17.525 8.979  30.375 4.167  1.369  -0.701 O04  E1I 40 
E1I O11  O2  O  0 1 N N N -20.318 3.127  29.605 -1.369 -0.832 0.533  O11  E1I 41 
E1I O23  O3  O  0 1 N N N -26.829 0.823  29.085 -5.747 -0.060 -4.502 O23  E1I 42 
E1I O40  O4  O  0 1 N N N -13.551 7.130  34.978 7.164  -3.807 -1.089 O40  E1I 43 
E1I CL19 CL1 CL 0 0 N N N -18.446 -1.587 29.580 -5.057 -2.296 3.644  CL19 E1I 44 
E1I H1   H1  H  0 1 N N N -18.668 10.585 29.270 4.060  3.530  -1.367 H1   E1I 45 
E1I H2   H2  H  0 1 N N N -18.890 10.388 27.499 2.484  4.342  -1.526 H2   E1I 46 
E1I H3   H3  H  0 1 N N N -20.290 10.190 28.607 3.511  4.663  -0.108 H3   E1I 47 
E1I H4   H4  H  0 1 N N N -16.581 3.689  30.689 1.649  -2.381 1.937  H4   E1I 48 
E1I H5   H5  H  0 1 N N N -17.392 2.670  28.386 -0.249 -1.330 3.339  H5   E1I 49 
E1I H6   H6  H  0 1 N N N -18.536 3.659  27.415 -0.544 0.420  3.203  H6   E1I 50 
E1I H7   H7  H  0 1 N N N -22.057 1.551  28.839 -2.938 -0.558 -0.384 H7   E1I 51 
E1I H8   H8  H  0 1 N N N -20.885 -3.023 30.264 -6.850 -2.810 1.496  H8   E1I 52 
E1I H9   H9  H  0 1 N N N -24.631 0.324  27.442 -6.925 -1.157 -2.350 H9   E1I 53 
E1I H10  H10 H  0 1 N N N -23.667 1.641  28.192 -6.173 -2.758 -2.555 H10  E1I 54 
E1I H11  H11 H  0 1 N N N -25.580 2.476  29.391 -5.137 -2.029 -4.666 H11  E1I 55 
E1I H12  H12 H  0 1 N N N -26.102 2.208  27.693 -6.896 -1.763 -4.735 H12  E1I 56 
E1I H13  H13 H  0 1 N N N -27.393 -1.198 29.089 -4.476 1.519  -4.095 H13  E1I 57 
E1I H14  H14 H  0 1 N N N -26.425 -0.672 27.670 -3.691 -0.068 -4.284 H14  E1I 58 
E1I H15  H15 H  0 1 N N N -25.500 -1.358 30.489 -3.719 0.570  -1.907 H15  E1I 59 
E1I H16  H16 H  0 1 N N N -24.881 -1.956 28.913 -5.484 0.798  -1.969 H16  E1I 60 
E1I H17  H17 H  0 1 N N N -19.575 9.858  25.679 -1.183 4.054  1.557  H17  E1I 61 
E1I H18  H18 H  0 1 N N N -23.584 8.215  23.670 1.148  8.447  0.600  H18  E1I 62 
E1I H19  H19 H  0 1 N N N -23.210 6.505  24.072 1.293  7.927  -1.096 H19  E1I 63 
E1I H20  H20 H  0 1 N N N -24.179 7.503  25.208 -0.302 8.349  -0.427 H20  E1I 64 
E1I H21  H21 H  0 1 N N N -21.929 6.422  26.653 2.306  5.570  -0.463 H21  E1I 65 
E1I H22  H22 H  0 1 N N N -16.549 4.438  32.849 4.408  -2.488 2.225  H22  E1I 66 
E1I H23  H23 H  0 1 N N N -14.218 3.985  34.937 6.145  -5.007 1.698  H23  E1I 67 
E1I H24  H24 H  0 1 N N N -14.794 5.293  36.024 7.595  -4.049 1.313  H24  E1I 68 
E1I H25  H25 H  0 1 N N N -15.975 4.178  35.257 6.535  -3.558 2.655  H25  E1I 69 
E1I H26  H26 H  0 1 N N N -15.432 8.073  30.893 3.661  -0.995 -1.720 H26  E1I 70 
E1I H27  H27 H  0 1 N N N -18.584 0.728  28.332 -2.920 -0.795 3.199  H27  E1I 71 
E1I H28  H28 H  0 1 N N N -13.606 6.438  35.627 6.946  -4.701 -1.385 H28  E1I 72 
# 
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 
E1I C33  N32 SING N N 1  
E1I N31  N32 SING Y N 2  
E1I N31  C30 DOUB Y N 3  
E1I N32  C34 SING Y N 4  
E1I C30  C29 SING Y N 5  
E1I C34  C29 DOUB Y N 6  
E1I C29  C28 SING N N 7  
E1I C28  N27 DOUB N N 8  
E1I C28  N02 SING N N 9  
E1I N27  C26 SING N N 10 
E1I C21  C22 SING N N 11 
E1I C21  N20 SING N N 12 
E1I C09  C10 SING N N 13 
E1I C09  N08 SING N N 14 
E1I C01  N02 SING N N 15 
E1I N02  C03 SING N N 16 
E1I C22  O23 SING N N 17 
E1I C24  O23 SING N N 18 
E1I C24  C25 SING N N 19 
E1I N12  C10 SING N N 20 
E1I N12  C13 SING N N 21 
E1I C26  N08 SING Y N 22 
E1I C26  C05 DOUB Y N 23 
E1I C10  O11 DOUB N N 24 
E1I C14  C13 DOUB Y N 25 
E1I C14  C15 SING Y N 26 
E1I N08  C07 SING Y N 27 
E1I C13  C18 SING Y N 28 
E1I C25  N20 SING N N 29 
E1I N20  C15 SING N N 30 
E1I C15  N16 DOUB Y N 31 
E1I CL19 C18 SING N N 32 
E1I C18  C17 DOUB Y N 33 
E1I C03  C05 SING N N 34 
E1I C03  O04 DOUB N N 35 
E1I C05  C06 SING Y N 36 
E1I N16  C17 SING Y N 37 
E1I C07  C06 DOUB Y N 38 
E1I C06  C35 SING N N 39 
E1I C42  C35 DOUB Y N 40 
E1I C42  C41 SING Y N 41 
E1I C35  C36 SING Y N 42 
E1I N44  C43 TRIP N N 43 
E1I C43  C41 SING N N 44 
E1I C41  C39 DOUB Y N 45 
E1I C36  C37 DOUB Y N 46 
E1I C39  C37 SING Y N 47 
E1I C39  O40 SING N N 48 
E1I C37  C38 SING N N 49 
E1I C01  H1  SING N N 50 
E1I C01  H2  SING N N 51 
E1I C01  H3  SING N N 52 
E1I C07  H4  SING N N 53 
E1I C09  H5  SING N N 54 
E1I C09  H6  SING N N 55 
E1I C14  H7  SING N N 56 
E1I C17  H8  SING N N 57 
E1I C21  H9  SING N N 58 
E1I C21  H10 SING N N 59 
E1I C22  H11 SING N N 60 
E1I C22  H12 SING N N 61 
E1I C24  H13 SING N N 62 
E1I C24  H14 SING N N 63 
E1I C25  H15 SING N N 64 
E1I C25  H16 SING N N 65 
E1I C30  H17 SING N N 66 
E1I C33  H18 SING N N 67 
E1I C33  H19 SING N N 68 
E1I C33  H20 SING N N 69 
E1I C34  H21 SING N N 70 
E1I C36  H22 SING N N 71 
E1I C38  H23 SING N N 72 
E1I C38  H24 SING N N 73 
E1I C38  H25 SING N N 74 
E1I C42  H26 SING N N 75 
E1I N12  H27 SING N N 76 
E1I O40  H28 SING N N 77 
# 
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 
E1I SMILES           ACDLabs              12.01 "N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c12"                                                                                                                                 
E1I InChI            InChI                1.03  "InChI=1S/C30H28ClN9O4/c1-17-8-18(9-19(11-32)27(17)42)21-15-40(29-26(21)30(43)38(3)28(36-29)20-12-34-37(2)14-20)16-25(41)35-23-10-24(33-13-22(23)31)39-4-6-44-7-5-39/h8-10,12-15,42H,4-7,16H2,1-3H3,(H,33,35,41)" 
E1I InChIKey         InChI                1.03  DZAOOXDSLZEBAB-UHFFFAOYSA-N                                                                                                                                                                                       
E1I SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C"                                                                                                                                 
E1I SMILES           CACTVS               3.385 "Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C"                                                                                                                                 
E1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6"                                                                                                                                 
E1I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6"                                                                                                                                 
# 
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 
E1I "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-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide" 
E1I "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-2-(1-methylpyrazol-4-yl)-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 
E1I "Create component" 2021-12-01 RCSB 
E1I "Initial release"  2022-12-14 RCSB 
# 
