data_U1U
# 
_chem_comp.id                                    U1U 
_chem_comp.name                                  "~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-19 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        378.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U1U 
_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        8C8C 
_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 
U1U N1  N1  N  0 1 N N N 7.927  23.213 19.465 -1.693 0.963  0.495  N1  U1U 1  
U1U N3  N2  N  0 1 Y N N 10.553 20.552 17.578 1.600  -1.270 -0.500 N3  U1U 2  
U1U C4  C1  C  0 1 Y N N 6.713  23.865 21.414 -3.170 -0.948 0.511  C4  U1U 3  
U1U C5  C2  C  0 1 Y N N 6.820  23.028 20.318 -2.971 0.414  0.331  C5  U1U 4  
U1U C6  C3  C  0 1 Y N N 8.731  22.298 18.852 -0.574 0.220  0.164  C6  U1U 5  
U1U C7  C4  C  0 1 Y N N 10.432 21.860 17.334 0.373  -1.686 -0.729 C7  U1U 6  
U1U C8  C5  C  0 1 Y N N 9.691  20.108 18.505 1.822  -0.088 0.073  C8  U1U 7  
U1U C10 C6  C  0 1 Y N N 8.062  20.039 20.090 1.262  1.923  1.026  C10 U1U 8  
U1U C13 C7  C  0 1 Y N N 11.720 17.772 18.574 4.628  -1.118 0.668  C13 U1U 9  
U1U C15 C8  C  0 1 Y N N 11.906 15.458 17.942 6.860  -0.730 -0.106 C15 U1U 10 
U1U C17 C9  C  0 1 Y N N 10.519 15.364 17.966 6.497  0.534  -0.535 C17 U1U 11 
U1U C20 C10 C  0 1 Y N N 5.807  22.096 20.078 -4.039 1.233  -0.011 C20 U1U 12 
U1U C21 C11 C  0 1 Y N N 4.740  22.009 20.950 -5.300 0.690  -0.172 C21 U1U 13 
U1U C1  C12 C  0 1 N N N 3.373  23.482 23.978 -6.870 -2.614 0.049  C1  U1U 14 
U1U O1  O1  O  0 1 N N N 3.544  22.636 22.850 -6.739 -1.205 -0.151 O1  U1U 15 
U1U C2  C13 C  0 1 Y N N 4.647  22.816 22.075 -5.498 -0.672 0.008  C2  U1U 16 
U1U C3  C14 C  0 1 Y N N 5.647  23.763 22.288 -4.431 -1.489 0.349  C3  U1U 17 
U1U N2  N3  N  0 1 Y N N 9.612  22.742 17.928 -0.693 -0.973 -0.412 N2  U1U 18 
U1U C9  C15 C  0 1 Y N N 8.747  20.912 19.187 0.716  0.706  0.428  C9  U1U 19 
U1U C11 C16 C  0 1 Y N N 8.581  18.798 19.966 2.599  1.805  0.999  C11 U1U 20 
U1U N4  N4  N  0 1 Y N N 9.561  18.806 18.967 2.948  0.605  0.432  N4  U1U 21 
U1U C12 C17 C  0 1 Y N N 10.348 17.669 18.597 4.262  0.155  0.248  C12 U1U 22 
U1U C14 C18 C  0 1 Y N N 12.496 16.674 18.234 5.925  -1.556 0.489  C14 U1U 23 
U1U C16 C19 C  0 1 N N N 12.758 14.264 17.600 8.273  -1.214 -0.305 C16 U1U 24 
U1U C18 C20 C  0 1 N N N 9.867  14.049 17.663 7.519  1.431  -1.184 C18 U1U 25 
U1U C19 C21 C  0 1 Y N N 9.746  16.469 18.311 5.202  0.980  -0.355 C19 U1U 26 
U1U CL1 CL1 CL 0 0 N N N 3.472  20.853 20.691 -6.637 1.713  -0.599 CL1 U1U 27 
U1U H1  H1  H  0 1 N N N 8.160  24.168 19.280 -1.593 1.865  0.837  H1  U1U 28 
U1U H2  H2  H  0 1 N N N 7.475  24.610 21.590 -2.339 -1.586 0.772  H2  U1U 29 
U1U H3  H3  H  0 1 N N N 11.074 22.258 16.562 0.232  -2.649 -1.195 H3  U1U 30 
U1U H4  H4  H  0 1 N N N 7.264  20.324 20.759 0.697  2.759  1.413  H4  U1U 31 
U1U H5  H5  H  0 1 N N N 12.194 18.710 18.821 3.899  -1.762 1.137  H5  U1U 32 
U1U H6  H6  H  0 1 N N N 5.858  21.448 19.216 -3.885 2.293  -0.150 H6  U1U 33 
U1U H7  H7  H  0 1 N N N 2.442  23.215 24.499 -6.231 -3.143 -0.658 H7  U1U 34 
U1U H8  H8  H  0 1 N N N 4.225  23.357 24.662 -6.571 -2.866 1.067  H8  U1U 35 
U1U H9  H9  H  0 1 N N N 3.320  24.529 23.646 -7.908 -2.908 -0.108 H9  U1U 36 
U1U H10 H10 H  0 1 N N N 5.589  24.422 23.142 -4.585 -2.549 0.484  H10 U1U 37 
U1U H11 H11 H  0 1 N N N 8.286  17.936 20.546 3.295  2.543  1.369  H11 U1U 38 
U1U H12 H12 H  0 1 N N N 13.571 16.770 18.197 6.209  -2.546 0.816  H12 U1U 39 
U1U H13 H13 H  0 1 N N N 12.929 14.234 16.514 8.875  -0.945 0.564  H13 U1U 40 
U1U H14 H14 H  0 1 N N N 13.724 14.342 18.121 8.273  -2.297 -0.425 H14 U1U 41 
U1U H15 H15 H  0 1 N N N 12.244 13.344 17.916 8.695  -0.749 -1.196 H15 U1U 42 
U1U H16 H16 H  0 1 N N N 9.758  13.470 18.592 7.517  1.264  -2.261 H16 U1U 43 
U1U H17 H17 H  0 1 N N N 8.875  14.225 17.222 7.272  2.472  -0.978 H17 U1U 44 
U1U H18 H18 H  0 1 N N N 10.490 13.487 16.952 8.507  1.206  -0.783 H18 U1U 45 
U1U H19 H19 H  0 1 N N N 8.670  16.382 18.354 4.919  1.967  -0.690 H19 U1U 46 
# 
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 
U1U C7  N3  DOUB Y N 1  
U1U C7  N2  SING Y N 2  
U1U N3  C8  SING Y N 3  
U1U C16 C15 SING N N 4  
U1U C18 C17 SING N N 5  
U1U N2  C6  DOUB Y N 6  
U1U C15 C17 DOUB Y N 7  
U1U C15 C14 SING Y N 8  
U1U C17 C19 SING Y N 9  
U1U C14 C13 DOUB Y N 10 
U1U C19 C12 DOUB Y N 11 
U1U C8  N4  SING Y N 12 
U1U C8  C9  DOUB Y N 13 
U1U C13 C12 SING Y N 14 
U1U C12 N4  SING N N 15 
U1U C6  C9  SING Y N 16 
U1U C6  N1  SING N N 17 
U1U N4  C11 SING Y N 18 
U1U C9  C10 SING Y N 19 
U1U N1  C5  SING N N 20 
U1U C11 C10 DOUB Y N 21 
U1U C20 C5  DOUB Y N 22 
U1U C20 C21 SING Y N 23 
U1U C5  C4  SING Y N 24 
U1U CL1 C21 SING N N 25 
U1U C21 C2  DOUB Y N 26 
U1U C4  C3  DOUB Y N 27 
U1U C2  C3  SING Y N 28 
U1U C2  O1  SING N N 29 
U1U O1  C1  SING N N 30 
U1U N1  H1  SING N N 31 
U1U C4  H2  SING N N 32 
U1U C7  H3  SING N N 33 
U1U C10 H4  SING N N 34 
U1U C13 H5  SING N N 35 
U1U C20 H6  SING N N 36 
U1U C1  H7  SING N N 37 
U1U C1  H8  SING N N 38 
U1U C1  H9  SING N N 39 
U1U C3  H10 SING N N 40 
U1U C11 H11 SING N N 41 
U1U C14 H12 SING N N 42 
U1U C16 H13 SING N N 43 
U1U C16 H14 SING N N 44 
U1U C16 H15 SING N N 45 
U1U C18 H16 SING N N 46 
U1U C18 H17 SING N N 47 
U1U C18 H18 SING N N 48 
U1U C19 H19 SING N N 49 
# 
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 
U1U InChI            InChI                1.06  "InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)" 
U1U InChIKey         InChI                1.06  DZIHITUUUPJMOQ-UHFFFAOYSA-N                                                                                                           
U1U SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl"                                                                                        
U1U SMILES           CACTVS               3.385 "COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl"                                                                                        
U1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC"                                                                                          
U1U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           U1U 
_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}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-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 
U1U "Create component" 2023-01-19 PDBE 
U1U "Initial release"  2023-04-26 RCSB 
# 
