data_A1IEG
# 
_chem_comp.id                                    A1IEG 
_chem_comp.name                                  "(2S)-1-[4-[[(3S)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H27 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        381.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEG 
_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        9FOC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IEG C1  C1  C 0 1 N N N N N N 1.715  81.718 168.379 -3.983 -1.563 0.625  C1  A1IEG 1  
A1IEG C2  C2  C 0 1 N N S N N N 0.556  81.388 167.437 -3.701 -0.451 -0.352 C2  A1IEG 2  
A1IEG C3  C3  C 0 1 N N N N N N -0.674 82.255 167.727 -4.482 -0.692 -1.661 C3  A1IEG 3  
A1IEG C7  C4  C 0 1 Y N N N N N 0.574  76.753 166.242 -1.877 2.811  0.715  C7  A1IEG 4  
A1IEG C8  C5  C 0 1 N N N N N N -0.124 75.429 166.205 -2.725 3.844  1.410  C8  A1IEG 5  
A1IEG C9  C6  C 0 1 Y N N N N N 1.809  76.939 165.642 -0.534 3.046  0.490  C9  A1IEG 6  
A1IEG C10 C7  C 0 1 Y N N N N N 2.385  78.201 165.719 0.216  2.060  -0.153 C10 A1IEG 7  
A1IEG C11 C8  C 0 1 N N N N N N 4.358  77.464 164.350 2.240  3.449  0.112  C11 A1IEG 8  
A1IEG C12 C9  C 0 1 N N N N N N 4.248  79.837 165.175 2.319  1.260  -1.170 C12 A1IEG 9  
A1IEG C13 C10 C 0 1 N N S N N N 5.430  79.970 166.117 2.904  0.213  -0.220 C13 A1IEG 10 
A1IEG C14 C11 C 0 1 N N N N N N 5.292  79.176 167.422 3.990  0.851  0.664  C14 A1IEG 11 
A1IEG C15 C12 C 0 1 N N N N N N 6.486  79.542 168.293 4.787  -0.272 1.356  C15 A1IEG 12 
A1IEG C16 C13 C 0 1 N N N N N N 5.592  81.394 166.642 3.597  -0.912 -1.031 C16 A1IEG 13 
A1IEG O2  O1  O 0 1 N N N N N N 6.211  81.997 169.150 5.949  -1.960 -0.343 O2  A1IEG 14 
A1IEG S   S1  S 0 1 N N N N N N 6.714  81.255 168.026 4.672  -1.705 0.224  S   A1IEG 15 
A1IEG O1  O2  O 0 1 N N N N N N 8.063  81.514 167.605 3.956  -2.753 0.863  O1  A1IEG 16 
A1IEG N4  N1  N 0 1 N N N N N N 3.674  78.495 165.125 1.566  2.253  -0.399 N4  A1IEG 17 
A1IEG N2  N2  N 0 1 Y N N N N N -0.036 77.734 166.928 -2.409 1.665  0.317  N2  A1IEG 18 
A1IEG N3  N3  N 0 1 Y N N N N N 1.783  79.205 166.358 -0.383 0.933  -0.525 N3  A1IEG 19 
A1IEG C6  C14 C 0 1 Y N N N N N 0.596  78.926 166.922 -1.674 0.748  -0.295 C6  A1IEG 20 
A1IEG N1  N4  N 0 1 N N N N N N 0.037  80.016 167.552 -2.267 -0.437 -0.695 N1  A1IEG 21 
A1IEG C5  C15 C 0 1 N N N N N N -1.300 79.993 168.163 -2.130 -0.632 -2.154 C5  A1IEG 22 
A1IEG C4  C16 C 0 1 N N N N N N -1.493 81.402 168.679 -3.427 -1.365 -2.578 C4  A1IEG 23 
A1IEG O   O3  O 0 1 N N N N N N 2.414  82.705 168.162 -3.081 -2.277 1.009  O   A1IEG 24 
A1IEG N   N5  N 0 1 N N N N N N 1.907  80.910 169.417 -5.238 -1.762 1.077  N   A1IEG 25 
A1IEG C   C17 C 0 1 N N N N N N 2.951  81.153 170.396 -5.512 -2.843 2.027  C   A1IEG 26 
A1IEG H1  H1  H 0 1 N N N N N N 0.880  81.572 166.402 -3.989 0.507  0.081  H1  A1IEG 27 
A1IEG H2  H2  H 0 1 N N N N N N -0.383 83.204 168.201 -5.326 -1.360 -1.489 H2  A1IEG 28 
A1IEG H3  H3  H 0 1 N N N N N N -1.235 82.463 166.804 -4.818 0.253  -2.088 H3  A1IEG 29 
A1IEG H4  H4  H 0 1 N N N N N N -1.063 75.493 166.775 -2.699 3.671  2.486  H4  A1IEG 30 
A1IEG H5  H5  H 0 1 N N N N N N -0.346 75.161 165.162 -2.337 4.839  1.192  H5  A1IEG 31 
A1IEG H6  H6  H 0 1 N N N N N N 0.524  74.660 166.651 -3.753 3.769  1.055  H6  A1IEG 32 
A1IEG H7  H7  H 0 1 N N N N N N 2.308  76.129 165.131 -0.076 3.973  0.803  H7  A1IEG 33 
A1IEG H8  H8  H 0 1 N N N N N N 3.797  76.520 164.418 2.178  4.246  -0.629 H8  A1IEG 34 
A1IEG H9  H9  H 0 1 N N N N N N 4.421  77.778 163.298 1.758  3.772  1.034  H9  A1IEG 35 
A1IEG H10 H10 H 0 1 N N N N N N 5.372  77.317 164.750 3.287  3.219  0.311  H10 A1IEG 36 
A1IEG H11 H11 H 0 1 N N N N N N 4.581  80.108 164.162 3.128  1.755  -1.707 H11 A1IEG 37 
A1IEG H12 H12 H 0 1 N N N N N N 3.464  80.536 165.503 1.654  0.773  -1.883 H12 A1IEG 38 
A1IEG H13 H13 H 0 1 N N N N N N 6.351  79.663 165.599 2.114  -0.208 0.403  H13 A1IEG 39 
A1IEG H14 H14 H 0 1 N N N N N N 4.355  79.446 167.932 4.660  1.450  0.047  H14 A1IEG 40 
A1IEG H15 H15 H 0 1 N N N N N N 5.296  78.097 167.210 3.523  1.486  1.417  H15 A1IEG 41 
A1IEG H16 H16 H 0 1 N N N N N N 6.271  79.339 169.353 5.827  0.026  1.484  H16 A1IEG 42 
A1IEG H17 H17 H 0 1 N N N N N N 7.379  78.978 167.985 4.341  -0.514 2.321  H17 A1IEG 43 
A1IEG H18 H18 H 0 1 N N N N N N 6.017  82.046 165.865 2.863  -1.620 -1.415 H18 A1IEG 44 
A1IEG H19 H19 H 0 1 N N N N N N 4.623  81.797 166.970 4.193  -0.493 -1.842 H19 A1IEG 45 
A1IEG H20 H20 H 0 1 N N N N N N -2.067 79.742 167.415 -2.055 0.330  -2.660 H20 A1IEG 46 
A1IEG H21 H21 H 0 1 N N N N N N -1.340 79.266 168.988 -1.257 -1.247 -2.373 H21 A1IEG 47 
A1IEG H22 H22 H 0 1 N N N N N N -1.119 81.496 169.709 -3.357 -2.433 -2.374 H22 A1IEG 48 
A1IEG H23 H23 H 0 1 N N N N N N -2.555 81.689 168.647 -3.651 -1.184 -3.629 H23 A1IEG 49 
A1IEG H24 H24 H 0 1 N N N N N N 1.315  80.112 169.527 -5.959 -1.188 0.773  H24 A1IEG 50 
A1IEG H25 H25 H 0 1 N N N N N N 2.927  80.364 171.162 -6.573 -2.847 2.275  H25 A1IEG 51 
A1IEG H26 H26 H 0 1 N N N N N N 3.931  81.149 169.896 -5.240 -3.798 1.578  H26 A1IEG 52 
A1IEG H27 H27 H 0 1 N N N N N N 2.787  82.131 170.872 -4.927 -2.687 2.933  H27 A1IEG 53 
# 
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 
A1IEG C11 N4  SING N N 1  
A1IEG N4  C12 SING N N 2  
A1IEG N4  C10 SING N N 3  
A1IEG C12 C13 SING N N 4  
A1IEG C9  C10 DOUB Y N 5  
A1IEG C9  C7  SING Y N 6  
A1IEG C10 N3  SING Y N 7  
A1IEG C13 C16 SING N N 8  
A1IEG C13 C14 SING N N 9  
A1IEG C8  C7  SING N N 10 
A1IEG C7  N2  DOUB Y N 11 
A1IEG N3  C6  DOUB Y N 12 
A1IEG C16 S   SING N N 13 
A1IEG C6  N2  SING Y N 14 
A1IEG C6  N1  SING N N 15 
A1IEG C14 C15 SING N N 16 
A1IEG C2  N1  SING N N 17 
A1IEG C2  C3  SING N N 18 
A1IEG C2  C1  SING N N 19 
A1IEG N1  C5  SING N N 20 
A1IEG O1  S   DOUB N N 21 
A1IEG C3  C4  SING N N 22 
A1IEG S   C15 SING N N 23 
A1IEG S   O2  DOUB N N 24 
A1IEG O   C1  DOUB N N 25 
A1IEG C5  C4  SING N N 26 
A1IEG C1  N   SING N N 27 
A1IEG N   C   SING N N 28 
A1IEG C2  H1  SING N N 29 
A1IEG C3  H2  SING N N 30 
A1IEG C3  H3  SING N N 31 
A1IEG C8  H4  SING N N 32 
A1IEG C8  H5  SING N N 33 
A1IEG C8  H6  SING N N 34 
A1IEG C9  H7  SING N N 35 
A1IEG C11 H8  SING N N 36 
A1IEG C11 H9  SING N N 37 
A1IEG C11 H10 SING N N 38 
A1IEG C12 H11 SING N N 39 
A1IEG C12 H12 SING N N 40 
A1IEG C13 H13 SING N N 41 
A1IEG C14 H14 SING N N 42 
A1IEG C14 H15 SING N N 43 
A1IEG C15 H16 SING N N 44 
A1IEG C15 H17 SING N N 45 
A1IEG C16 H18 SING N N 46 
A1IEG C16 H19 SING N N 47 
A1IEG C5  H20 SING N N 48 
A1IEG C5  H21 SING N N 49 
A1IEG C4  H22 SING N N 50 
A1IEG C4  H23 SING N N 51 
A1IEG N   H24 SING N N 52 
A1IEG C   H25 SING N N 53 
A1IEG C   H26 SING N N 54 
A1IEG C   H27 SING N N 55 
# 
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 
A1IEG InChI            InChI                1.06  "InChI=1S/C17H27N5O3S/c1-12-9-15(21(3)10-13-6-8-26(24,25)11-13)20-17(19-12)22-7-4-5-14(22)16(23)18-2/h9,13-14H,4-8,10-11H2,1-3H3,(H,18,23)/t13-,14-/m0/s1" 
A1IEG InChIKey         InChI                1.06  FPDVOQXTUVFQHW-KBPBESRZSA-N                                                                                                                                
A1IEG SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@@H]3CC[S](=O)(=O)C3"                                                                                              
A1IEG SMILES           CACTVS               3.385 "CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(C)C[CH]3CC[S](=O)(=O)C3"                                                                                                  
A1IEG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@@H]3CCS(=O)(=O)C3"                                                                                                 
A1IEG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)N2CCCC2C(=O)NC)N(C)CC3CCS(=O)(=O)C3"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IEG 
_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~{S})-1-[4-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-~{N}-methyl-pyrrolidine-2-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 
A1IEG "Create component" 2024-06-13 PDBE 
A1IEG "Modify name"      2024-06-26 PDBE 
A1IEG "Initial release"  2025-09-03 RCSB 
# 
