data_A1IE5
# 
_chem_comp.id                                    A1IE5 
_chem_comp.name                                  "2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-18 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        366.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IE5 
_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        9FQJ 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IE5 C1  C1  C 0 1 Y N N N N N 18.858 22.909 13.680 5.500  0.738  0.957  C1  A1IE5 1  
A1IE5 C2  C2  C 0 1 Y N N N N N 19.543 22.235 12.683 4.276  1.375  0.812  C2  A1IE5 2  
A1IE5 C3  C3  C 0 1 Y N N N N N 18.959 21.100 12.159 3.222  0.658  0.243  C3  A1IE5 3  
A1IE5 C7  C4  C 0 1 N N N N N N 15.598 19.321 13.896 4.571  -2.908 -1.902 C7  A1IE5 4  
A1IE5 C8  C5  C 0 1 N N N N N N 19.646 20.307 11.080 1.891  1.289  0.063  C8  A1IE5 5  
A1IE5 C9  C6  C 0 1 Y N N N N N 19.295 18.172 9.831  -0.397 1.147  -0.570 C9  A1IE5 6  
A1IE5 C10 C7  C 0 1 Y N N N N N 18.271 17.561 9.119  -0.547 2.508  -0.798 C10 A1IE5 7  
A1IE5 C11 C8  C 0 1 Y N N N N N 18.555 16.475 8.309  -1.811 3.058  -0.878 C11 A1IE5 8  
A1IE5 C12 C9  C 0 1 Y N N N N N 19.853 16.012 8.199  -2.927 2.255  -0.731 C12 A1IE5 9  
A1IE5 C13 C10 C 0 1 Y N N N N N 20.887 16.614 8.906  -2.781 0.899  -0.504 C13 A1IE5 10 
A1IE5 C14 C11 C 0 1 Y N N N N N 20.603 17.702 9.728  -1.520 0.341  -0.429 C14 A1IE5 11 
A1IE5 C15 C12 C 0 1 N N S N N N 22.312 16.077 8.781  -4.000 0.027  -0.344 C15 A1IE5 12 
A1IE5 C16 C13 C 0 1 N N N N N N 22.305 14.553 8.954  -5.147 0.846  0.262  C16 A1IE5 13 
A1IE5 C19 C14 C 0 1 N N N N N N 22.938 16.489 7.454  -4.423 -0.525 -1.707 C19 A1IE5 14 
A1IE5 O1  O1  O 0 1 N N N N N N 23.820 16.800 11.915 -4.529 -2.863 1.531  O1  A1IE5 15 
A1IE5 C18 C15 C 0 1 N N N N N N 23.218 16.164 11.084 -4.743 -1.773 1.037  C18 A1IE5 16 
A1IE5 N3  N1  N 0 1 N N N N N N 22.608 14.999 11.329 -6.003 -1.330 0.993  N3  A1IE5 17 
A1IE5 C17 C16 C 0 1 N N N N N N 21.876 14.180 10.360 -6.377 -0.058 0.379  C17 A1IE5 18 
A1IE5 O2  O2  O 0 1 N N N N N N 23.151 16.675 9.825  -3.702 -1.072 0.561  O2  A1IE5 19 
A1IE5 N2  N2  N 0 1 N N N N N N 18.910 19.265 10.636 0.882  0.587  -0.489 N2  A1IE5 20 
A1IE5 O   O3  O 0 1 N N N N N N 20.767 20.606 10.671 1.711  2.438  0.413  O   A1IE5 21 
A1IE5 N   N3  N 0 1 Y N N N N N 17.771 20.649 12.584 3.432  -0.600 -0.137 N   A1IE5 22 
A1IE5 C4  C17 C 0 1 Y N N N N N 17.174 21.352 13.550 4.611  -1.163 0.020  C4  A1IE5 23 
A1IE5 C5  C18 C 0 1 N N N N N N 15.846 20.805 13.999 4.805  -2.590 -0.424 C5  A1IE5 24 
A1IE5 C6  C19 C 0 1 N N N N N N 14.894 20.246 12.972 3.562  -3.373 -0.850 C6  A1IE5 25 
A1IE5 N1  N4  N 0 1 Y N N N N N 17.661 22.472 14.125 5.627  -0.514 0.555  N1  A1IE5 26 
A1IE5 C   C20 C 0 1 N N N N N N 19.401 24.156 14.319 6.673  1.468  1.561  C   A1IE5 27 
A1IE5 H1  H1  H 0 1 N N N N N N 20.501 22.585 12.328 4.141  2.397  1.132  H1  A1IE5 28 
A1IE5 H2  H2  H 0 1 N N N N N N 15.036 18.802 14.687 4.277  -2.085 -2.553 H2  A1IE5 29 
A1IE5 H3  H3  H 0 1 N N N N N N 16.388 18.658 13.512 5.207  -3.666 -2.360 H3  A1IE5 30 
A1IE5 H4  H4  H 0 1 N N N N N N 17.259 17.931 9.197  0.324  3.137  -0.912 H4  A1IE5 31 
A1IE5 H5  H5  H 0 1 N N N N N N 17.761 15.988 7.762  -1.929 4.117  -1.056 H5  A1IE5 32 
A1IE5 H6  H6  H 0 1 N N N N N N 20.066 15.171 7.555  -3.915 2.688  -0.794 H6  A1IE5 33 
A1IE5 H7  H7  H 0 1 N N N N N N 21.395 18.181 10.285 -1.407 -0.718 -0.251 H7  A1IE5 34 
A1IE5 H8  H8  H 0 1 N N N N N N 21.603 14.110 8.232  -4.860 1.205  1.251  H8  A1IE5 35 
A1IE5 H9  H9  H 0 1 N N N N N N 23.317 14.163 8.769  -5.375 1.694  -0.384 H9  A1IE5 36 
A1IE5 H10 H10 H 0 1 N N N N N N 23.961 16.090 7.391  -3.609 -1.116 -2.128 H10 A1IE5 37 
A1IE5 H11 H11 H 0 1 N N N N N N 22.336 16.088 6.625  -5.304 -1.155 -1.586 H11 A1IE5 38 
A1IE5 H12 H12 H 0 1 N N N N N N 22.968 17.587 7.388  -4.656 0.302  -2.377 H12 A1IE5 39 
A1IE5 H13 H13 H 0 1 N N N N N N 22.656 14.653 12.266 -6.701 -1.877 1.387  H13 A1IE5 40 
A1IE5 H14 H14 H 0 1 N N N N N N 20.796 14.357 10.473 -7.131 0.433  0.994  H14 A1IE5 41 
A1IE5 H15 H15 H 0 1 N N N N N N 22.094 13.117 10.540 -6.786 -0.243 -0.614 H15 A1IE5 42 
A1IE5 H16 H16 H 0 1 N N N N N N 17.951 19.269 10.920 1.042  -0.307 -0.830 H16 A1IE5 43 
A1IE5 H17 H17 H 0 1 N N N N N N 15.383 21.311 14.859 5.594  -3.139 0.090  H17 A1IE5 44 
A1IE5 H18 H18 H 0 1 N N N N N N 15.163 20.267 11.906 2.603  -2.856 -0.810 H18 A1IE5 45 
A1IE5 H19 H19 H 0 1 N N N N N N 13.812 20.411 13.080 3.533  -4.437 -0.617 H19 A1IE5 46 
A1IE5 H20 H20 H 0 1 N N N N N N 18.693 24.517 15.079 7.232  1.972  0.772  H20 A1IE5 47 
A1IE5 H21 H21 H 0 1 N N N N N N 20.367 23.933 14.795 6.312  2.205  2.278  H21 A1IE5 48 
A1IE5 H22 H22 H 0 1 N N N N N N 19.541 24.931 13.551 7.323  0.755  2.068  H22 A1IE5 49 
# 
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 
A1IE5 C19 C15 SING N N 1  
A1IE5 C12 C11 DOUB Y N 2  
A1IE5 C12 C13 SING Y N 3  
A1IE5 C11 C10 SING Y N 4  
A1IE5 C15 C13 SING N N 5  
A1IE5 C15 C16 SING N N 6  
A1IE5 C15 O2  SING N N 7  
A1IE5 C13 C14 DOUB Y N 8  
A1IE5 C16 C17 SING N N 9  
A1IE5 C10 C9  DOUB Y N 10 
A1IE5 C14 C9  SING Y N 11 
A1IE5 O2  C18 SING N N 12 
A1IE5 C9  N2  SING N N 13 
A1IE5 C17 N3  SING N N 14 
A1IE5 N2  C8  SING N N 15 
A1IE5 O   C8  DOUB N N 16 
A1IE5 C8  C3  SING N N 17 
A1IE5 C18 N3  SING N N 18 
A1IE5 C18 O1  DOUB N N 19 
A1IE5 C3  N   DOUB Y N 20 
A1IE5 C3  C2  SING Y N 21 
A1IE5 N   C4  SING Y N 22 
A1IE5 C2  C1  DOUB Y N 23 
A1IE5 C6  C7  SING N N 24 
A1IE5 C6  C5  SING N N 25 
A1IE5 C4  C5  SING N N 26 
A1IE5 C4  N1  DOUB Y N 27 
A1IE5 C1  N1  SING Y N 28 
A1IE5 C1  C   SING N N 29 
A1IE5 C7  C5  SING N N 30 
A1IE5 C2  H1  SING N N 31 
A1IE5 C7  H2  SING N N 32 
A1IE5 C7  H3  SING N N 33 
A1IE5 C10 H4  SING N N 34 
A1IE5 C11 H5  SING N N 35 
A1IE5 C12 H6  SING N N 36 
A1IE5 C14 H7  SING N N 37 
A1IE5 C16 H8  SING N N 38 
A1IE5 C16 H9  SING N N 39 
A1IE5 C19 H10 SING N N 40 
A1IE5 C19 H11 SING N N 41 
A1IE5 C19 H12 SING N N 42 
A1IE5 N3  H13 SING N N 43 
A1IE5 C17 H14 SING N N 44 
A1IE5 C17 H15 SING N N 45 
A1IE5 N2  H16 SING N N 46 
A1IE5 C5  H17 SING N N 47 
A1IE5 C6  H18 SING N N 48 
A1IE5 C6  H19 SING N N 49 
A1IE5 C   H20 SING N N 50 
A1IE5 C   H21 SING N N 51 
A1IE5 C   H22 SING N N 52 
# 
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 
A1IE5 InChI            InChI                1.06  "InChI=1S/C20H22N4O3/c1-12-10-16(24-17(22-12)13-6-7-13)18(25)23-15-5-3-4-14(11-15)20(2)8-9-21-19(26)27-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,26)(H,23,25)/t20-/m0/s1" 
A1IE5 InChIKey         InChI                1.06  GEVKVDLYMGMTDW-FQEVSTJZSA-N                                                                                                                                         
A1IE5 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C)CCNC(=O)O4"                                                                                                              
A1IE5 SMILES           CACTVS               3.385 "Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4"                                                                                                               
A1IE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@@]4(CCNC(=O)O4)C"                                                                                                             
A1IE5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCNC(=O)O4)C"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IE5 
_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        "2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IE5 "Create component" 2024-06-18 PDBE 
A1IE5 "Initial release"  2024-07-31 RCSB 
# 
