data_A1IFS
# 
_chem_comp.id                                    A1IFS 
_chem_comp.name                                  "(2S)-1-[4-[[(3R)-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                     2024-06-26 
_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                     A1IFS 
_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 
A1IFS C1  C1  C 0 1 N N N N N N 22.397 70.445 119.883 -4.341 -1.283 -0.497 C1  A1IFS 1  
A1IFS C2  C2  C 0 1 N N S N N N 23.648 70.072 120.676 -3.894 -0.100 0.322  C2  A1IFS 2  
A1IFS C3  C3  C 0 1 N N N N N N 24.891 70.808 120.153 -5.101 0.808  0.636  C3  A1IFS 3  
A1IFS C7  C4  C 0 1 Y N N N N N 23.101 65.396 121.668 -0.369 0.072  1.952  C7  A1IFS 4  
A1IFS C8  C5  C 0 1 N N N N N N 23.550 63.980 121.463 -0.202 -0.684 3.244  C8  A1IFS 5  
A1IFS C9  C6  C 0 1 Y N N N N N 21.965 65.696 122.404 0.693  0.768  1.409  C9  A1IFS 6  
A1IFS C10 C7  C 0 1 Y N N N N N 21.575 67.027 122.504 0.495  1.457  0.209  C10 A1IFS 7  
A1IFS C11 C8  C 0 1 N N N N N N 19.752 66.466 124.151 1.285  2.974  -1.570 C11 A1IFS 8  
A1IFS C12 C9  C 0 1 N N N N N N 19.805 68.754 123.139 2.875  2.113  0.211  C12 A1IFS 9  
A1IFS C13 C10 C 0 1 N N R N N N 19.253 69.042 121.747 3.656  0.957  -0.417 C13 A1IFS 10 
A1IFS C14 C11 C 0 1 N N N N N N 18.236 67.998 121.286 5.103  0.955  0.107  C14 A1IFS 11 
A1IFS C15 C12 C 0 1 N N N N N N 17.578 68.546 120.028 5.760  -0.391 -0.263 C15 A1IFS 12 
A1IFS C16 C13 C 0 1 N N N N N N 18.528 70.388 121.683 3.029  -0.397 0.002  C16 A1IFS 13 
A1IFS O2  O1  O 0 1 N N N N N N 15.968 70.378 120.969 4.487  -2.509 0.727  O2  A1IFS 14 
A1IFS S   S1  S 0 1 N N N N N N 17.281 70.227 120.402 4.379  -1.587 -0.349 S   A1IFS 15 
A1IFS O1  O2  O 0 1 N N N N N N 17.619 71.043 119.269 4.253  -2.065 -1.681 O1  A1IFS 16 
A1IFS N4  N1  N 0 1 N N N N N N 20.405 67.430 123.270 1.532  2.168  -0.372 N4  A1IFS 17 
A1IFS N2  N2  N 0 1 Y N N N N N 23.793 66.347 121.014 -1.535 0.073  1.322  N2  A1IFS 18 
A1IFS N3  N3  N 0 1 Y N N N N N 22.284 67.999 121.924 -0.703 1.418  -0.366 N3  A1IFS 19 
A1IFS C6  C14 C 0 1 Y N N N N N 23.362 67.612 121.204 -1.693 0.730  0.182  C6  A1IFS 20 
A1IFS N1  N4  N 0 1 N N N N N N 24.028 68.654 120.588 -2.926 0.705  -0.446 N1  A1IFS 21 
A1IFS C5  C15 C 0 1 N N N N N N 25.293 68.485 119.862 -3.468 2.072  -0.601 C5  A1IFS 22 
A1IFS C4  C16 C 0 1 N N N N N N 25.513 69.825 119.193 -5.007 1.905  -0.456 C4  A1IFS 23 
A1IFS O   O3  O 0 1 N N N N N N 21.688 71.372 120.259 -3.896 -1.451 -1.613 O   A1IFS 24 
A1IFS N   N5  N 0 1 N N N N N N 22.145 69.742 118.786 -5.231 -2.157 0.012  N   A1IFS 25 
A1IFS C   C17 C 0 1 N N N N N N 21.101 70.125 117.854 -5.661 -3.311 -0.782 C   A1IFS 26 
A1IFS H1  H1  H 0 1 N N N N N N 23.494 70.347 121.730 -3.437 -0.443 1.250  H1  A1IFS 27 
A1IFS H2  H2  H 0 1 N N N N N N 25.582 71.043 120.976 -6.035 0.253  0.546  H2  A1IFS 28 
A1IFS H3  H3  H 0 1 N N N N N N 24.608 71.736 119.635 -5.008 1.242  1.632  H3  A1IFS 29 
A1IFS H4  H4  H 0 1 N N N N N N 24.411 63.963 120.779 -0.442 -0.030 4.082  H4  A1IFS 30 
A1IFS H5  H5  H 0 1 N N N N N N 23.842 63.544 122.430 -0.873 -1.544 3.251  H5  A1IFS 31 
A1IFS H6  H6  H 0 1 N N N N N N 22.726 63.393 121.030 0.828  -1.028 3.334  H6  A1IFS 32 
A1IFS H7  H7  H 0 1 N N N N N N 21.397 64.915 122.888 1.654  0.781  1.900  H7  A1IFS 33 
A1IFS H8  H8  H 0 1 N N N N N N 18.893 66.943 124.645 1.000  3.984  -1.276 H8  A1IFS 34 
A1IFS H9  H9  H 0 1 N N N N N N 19.404 65.606 123.560 2.191  3.014  -2.174 H9  A1IFS 35 
A1IFS H10 H10 H 0 1 N N N N N N 20.467 66.122 124.912 0.480  2.525  -2.152 H10 A1IFS 36 
A1IFS H11 H11 H 0 1 N N N N N N 20.572 69.507 123.371 2.798  1.958  1.287  H11 A1IFS 37 
A1IFS H12 H12 H 0 1 N N N N N N 18.981 68.835 123.863 3.394  3.052  0.015  H12 A1IFS 38 
A1IFS H13 H13 H 0 1 N N N N N N 20.089 69.059 121.032 3.652  1.050  -1.503 H13 A1IFS 39 
A1IFS H14 H14 H 0 1 N N N N N N 17.480 67.836 122.068 5.660  1.772  -0.351 H14 A1IFS 40 
A1IFS H15 H15 H 0 1 N N N N N N 18.744 67.048 121.064 5.102  1.074  1.190  H15 A1IFS 41 
A1IFS H16 H16 H 0 1 N N N N N N 16.635 68.020 119.819 6.257  -0.316 -1.230 H16 A1IFS 42 
A1IFS H17 H17 H 0 1 N N N N N N 18.250 68.451 119.162 6.471  -0.688 0.507  H17 A1IFS 43 
A1IFS H18 H18 H 0 1 N N N N N N 19.236 71.190 121.427 2.781  -0.397 1.064  H18 A1IFS 44 
A1IFS H19 H19 H 0 1 N N N N N N 18.054 70.612 122.650 2.148  -0.618 -0.599 H19 A1IFS 45 
A1IFS H20 H20 H 0 1 N N N N N N 25.210 67.683 119.114 -3.084 2.724  0.183  H20 A1IFS 46 
A1IFS H21 H21 H 0 1 N N N N N N 26.115 68.255 120.556 -3.217 2.470  -1.584 H21 A1IFS 47 
A1IFS H22 H22 H 0 1 N N N N N N 26.586 70.028 119.064 -5.453 1.564  -1.390 H22 A1IFS 48 
A1IFS H23 H23 H 0 1 N N N N N N 25.013 69.862 118.214 -5.470 2.833  -0.121 H23 A1IFS 49 
A1IFS H24 H24 H 0 1 N N N N N N 22.690 68.925 118.596 -5.587 -2.023 0.904  H24 A1IFS 50 
A1IFS H25 H25 H 0 1 N N N N N N 21.069 69.405 117.023 -6.378 -3.899 -0.209 H25 A1IFS 51 
A1IFS H26 H26 H 0 1 N N N N N N 20.131 70.130 118.372 -6.130 -2.963 -1.703 H26 A1IFS 52 
A1IFS H27 H27 H 0 1 N N N N N N 21.312 71.130 117.460 -4.796 -3.927 -1.026 H27 A1IFS 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 
A1IFS C   N   SING N N 1  
A1IFS N   C1  SING N N 2  
A1IFS C4  C5  SING N N 3  
A1IFS C4  C3  SING N N 4  
A1IFS O1  S   DOUB N N 5  
A1IFS C5  N1  SING N N 6  
A1IFS C1  O   DOUB N N 7  
A1IFS C1  C2  SING N N 8  
A1IFS C15 S   SING N N 9  
A1IFS C15 C14 SING N N 10 
A1IFS C3  C2  SING N N 11 
A1IFS S   O2  DOUB N N 12 
A1IFS S   C16 SING N N 13 
A1IFS N1  C2  SING N N 14 
A1IFS N1  C6  SING N N 15 
A1IFS N2  C6  DOUB Y N 16 
A1IFS N2  C7  SING Y N 17 
A1IFS C6  N3  SING Y N 18 
A1IFS C14 C13 SING N N 19 
A1IFS C8  C7  SING N N 20 
A1IFS C7  C9  DOUB Y N 21 
A1IFS C16 C13 SING N N 22 
A1IFS C13 C12 SING N N 23 
A1IFS N3  C10 DOUB Y N 24 
A1IFS C9  C10 SING Y N 25 
A1IFS C10 N4  SING N N 26 
A1IFS C12 N4  SING N N 27 
A1IFS N4  C11 SING N N 28 
A1IFS C2  H1  SING N N 29 
A1IFS C3  H2  SING N N 30 
A1IFS C3  H3  SING N N 31 
A1IFS C8  H4  SING N N 32 
A1IFS C8  H5  SING N N 33 
A1IFS C8  H6  SING N N 34 
A1IFS C9  H7  SING N N 35 
A1IFS C11 H8  SING N N 36 
A1IFS C11 H9  SING N N 37 
A1IFS C11 H10 SING N N 38 
A1IFS C12 H11 SING N N 39 
A1IFS C12 H12 SING N N 40 
A1IFS C13 H13 SING N N 41 
A1IFS C14 H14 SING N N 42 
A1IFS C14 H15 SING N N 43 
A1IFS C15 H16 SING N N 44 
A1IFS C15 H17 SING N N 45 
A1IFS C16 H18 SING N N 46 
A1IFS C16 H19 SING N N 47 
A1IFS C5  H20 SING N N 48 
A1IFS C5  H21 SING N N 49 
A1IFS C4  H22 SING N N 50 
A1IFS C4  H23 SING N N 51 
A1IFS N   H24 SING N N 52 
A1IFS C   H25 SING N N 53 
A1IFS C   H26 SING N N 54 
A1IFS 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 
A1IFS 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+/m1/s1" 
A1IFS InChIKey         InChI                1.06  FPDVOQXTUVFQHW-KGLIPLIRSA-N                                                                                                                                
A1IFS SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@H]3CC[S](=O)(=O)C3"                                                                                               
A1IFS SMILES           CACTVS               3.385 "CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(C)C[CH]3CC[S](=O)(=O)C3"                                                                                                  
A1IFS 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"                                                                                                  
A1IFS SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)N2CCCC2C(=O)NC)N(C)CC3CCS(=O)(=O)C3"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IFS 
_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~{R})-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 
A1IFS "Create component" 2024-06-26 PDBE 
A1IFS "Initial release"  2025-09-03 RCSB 
# 
