data_E47
# 
_chem_comp.id                                    E47 
_chem_comp.name                                  "5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-13 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        324.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E47 
_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        8JMX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
E47 N1  N1  N 0 1 N N N 3.450 30.598 4.203 1.341  1.248  -0.119 N1  E47 1  
E47 N3  N2  N 0 1 Y N N 1.225 32.557 7.362 3.858  -1.988 -0.118 N3  E47 2  
E47 C4  C1  C 0 1 N N N 3.169 30.758 1.934 0.234  2.986  -1.441 C4  E47 3  
E47 C5  C2  C 0 1 Y N N 2.787 31.218 5.324 2.179  0.147  -0.116 C5  E47 4  
E47 C6  C3  C 0 1 Y N N 1.173 32.805 6.015 4.289  -0.763 -0.326 C6  E47 5  
E47 C7  C4  C 0 1 Y N N 2.089 31.597 7.652 2.565  -2.227 0.102  C7  E47 6  
E47 C8  C5  C 0 1 Y N N 2.925 30.865 6.671 1.674  -1.140 0.109  C8  E47 7  
E47 C10 C6  C 0 1 Y N N 3.607 29.953 7.572 0.344  -1.703 0.374  C10 E47 8  
E47 C13 C7  C 0 1 Y N N 6.100 26.980 6.837 -3.243 -0.660 -0.142 C13 E47 9  
E47 C15 C8  C 0 1 Y N N 6.819 29.081 5.716 -2.196 0.875  1.404  C15 E47 10 
E47 C17 C9  C 0 1 N N N 6.284 25.500 7.168 -4.422 -1.092 -0.902 C17 E47 11 
E47 O1  O1  O 0 1 N N N 3.653 29.462 1.636 0.689  3.954  -0.492 O1  E47 12 
E47 C1  C10 C 0 1 N N N 4.157 28.781 2.776 0.823  3.441  0.836  C1  E47 13 
E47 C2  C11 C 0 1 N N N 3.428 29.176 4.055 1.809  2.270  0.828  C2  E47 14 
E47 C3  C12 C 0 1 N N N 3.934 31.359 3.104 1.215  1.810  -1.472 C3  E47 15 
E47 N2  N3  N 0 1 Y N N 1.892 32.197 5.013 3.485  0.285  -0.327 N2  E47 16 
E47 N4  N4  N 0 1 Y N N 2.470 31.004 8.900 1.833  -3.358 0.344  N4  E47 17 
E47 C9  C13 C 0 1 Y N N 3.372 30.069 8.854 0.511  -3.042 0.506  C9  E47 18 
E47 C11 C14 C 0 1 Y N N 4.714 29.017 7.069 -0.932 -0.953 0.479  C11 E47 19 
E47 C12 C15 C 0 1 Y N N 4.887 27.716 7.400 -2.042 -1.370 -0.244 C12 E47 20 
E47 C14 C16 C 0 1 Y N N 7.006 27.618 6.048 -3.313 0.472  0.687  C14 E47 21 
E47 C16 C17 C 0 1 Y N N 5.745 29.732 6.204 -1.015 0.170  1.305  C16 E47 22 
E47 O2  O2  O 0 1 N N N 8.132 26.947 5.515 -4.472 1.169  0.787  O2  E47 23 
E47 H7  H1  H 0 1 N N N 3.294 31.402 1.051 -0.754 2.628  -1.150 H7  E47 24 
E47 H8  H2  H 0 1 N N N 2.102 30.695 2.194 0.180  3.441  -2.429 H8  E47 25 
E47 H9  H3  H 0 1 N N N 0.482 33.573 5.702 5.343  -0.608 -0.501 H9  E47 26 
E47 H13 H4  H 0 1 N N N 7.537 29.597 5.096 -2.251 1.745  2.041  H13 E47 27 
E47 H16 H5  H 0 1 N N N 6.526 25.159 8.164 -5.348 -0.542 -0.821 H16 E47 28 
E47 H2  H8  H 0 1 N N N 4.039 27.698 2.622 1.195  4.226  1.494  H2  E47 29 
E47 H1  H9  H 0 1 N N N 5.224 29.022 2.889 -0.148 3.096  1.193  H1  E47 30 
E47 H3  H10 H 0 1 N N N 2.385 28.830 4.003 1.871  1.839  1.827  H3  E47 31 
E47 H4  H11 H 0 1 N N N 3.926 28.711 4.918 2.793  2.625  0.523  H4  E47 32 
E47 H6  H12 H 0 1 N N N 5.019 31.232 2.978 2.189  2.158  -1.814 H6  E47 33 
E47 H5  H13 H 0 1 N N N 3.702 32.427 3.226 0.842  1.043  -2.151 H5  E47 34 
E47 H10 H14 H 0 1 N N N 2.061 31.296 9.765 2.198  -4.255 0.394  H10 E47 35 
E47 H11 H15 H 0 1 N N N 3.818 29.523 9.672 -0.279 -3.750 0.706  H11 E47 36 
E47 H12 H16 H 0 1 N N N 4.184 27.211 8.046 -1.979 -2.238 -0.883 H12 E47 37 
E47 H14 H17 H 0 1 N N N 5.612 30.780 5.978 -0.149 0.490  1.865  H14 E47 38 
E47 H15 H18 H 0 1 N N N 8.126 26.041 5.801 -4.559 1.882  0.140  H15 E47 39 
E47 O3  O3  O 0 1 N Y N 6.121 24.625 6.109 -4.356 -2.067 -1.621 O3  E47 40 
# 
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 
E47 O1  C4  SING N N 1  
E47 O1  C1  SING N N 2  
E47 C4  C3  SING N N 3  
E47 C1  C2  SING N N 4  
E47 C3  N1  SING N N 5  
E47 C2  N1  SING N N 6  
E47 N1  C5  SING N N 7  
E47 N2  C5  DOUB Y N 8  
E47 N2  C6  SING Y N 9  
E47 C5  C8  SING Y N 10 
E47 O2  C14 SING N N 11 
E47 C15 C14 DOUB Y N 12 
E47 C15 C16 SING Y N 13 
E47 C6  N3  DOUB Y N 14 
E47 C14 C13 SING Y N 15 
E47 C16 C11 DOUB Y N 16 
E47 C8  C10 SING Y N 17 
E47 C8  C7  DOUB Y N 18 
E47 C13 C17 SING N N 19 
E47 C13 C12 DOUB Y N 20 
E47 C11 C12 SING Y N 21 
E47 C11 C10 SING N N 22 
E47 N3  C7  SING Y N 23 
E47 C10 C9  DOUB Y N 24 
E47 C7  N4  SING Y N 25 
E47 C9  N4  SING Y N 26 
E47 C4  H7  SING N N 27 
E47 C4  H8  SING N N 28 
E47 C6  H9  SING N N 29 
E47 C15 H13 SING N N 30 
E47 C17 H16 SING N N 31 
E47 C1  H2  SING N N 32 
E47 C1  H1  SING N N 33 
E47 C2  H3  SING N N 34 
E47 C2  H4  SING N N 35 
E47 C3  H6  SING N N 36 
E47 C3  H5  SING N N 37 
E47 N4  H10 SING N N 38 
E47 C9  H11 SING N N 39 
E47 C12 H12 SING N N 40 
E47 C16 H14 SING N N 41 
E47 O2  H15 SING N N 42 
E47 C17 O3  DOUB N N 43 
# 
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 
E47 InChI            InChI                1.06  "InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)" 
E47 InChIKey         InChI                1.06  OPQSSAIBYNXUAR-UHFFFAOYSA-N                                                                                                        
E47 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23"                                                                                         
E47 SMILES           CACTVS               3.385 "Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23"                                                                                         
E47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O"                                                                                       
E47 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           E47 
_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        "5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E47 "Create component" 2023-06-13 PDBC 
E47 "Initial release"  2023-10-18 RCSB 
# 
