data_A1EAG
# 
_chem_comp.id                                    A1EAG 
_chem_comp.name                                  "8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        337.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAG 
_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        9IZL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EAG C10  C1  C 0 1 N N N N N N -11.641 13.965 -1.043 -2.659 2.606  -0.964 C10  A1EAG 1  
A1EAG C13  C2  C 0 1 N N N N N N -8.951  14.160 -1.442 -4.348 1.077  0.816  C13  A1EAG 2  
A1EAG C15  C3  C 0 1 Y N N N N N -7.447  7.669  -3.146 2.282  -0.475 0.488  C15  A1EAG 3  
A1EAG C17  C4  C 0 1 Y N N N N N -8.825  9.206  -1.889 1.423  -2.440 -0.123 C17  A1EAG 4  
A1EAG C20  C5  C 0 1 N N S N N N -6.767  6.013  -6.417 5.535  0.951  0.020  C20  A1EAG 5  
A1EAG C21  C6  C 0 1 N N N N N N -5.968  5.031  -5.466 4.633  2.201  -0.086 C21  A1EAG 6  
A1EAG C22  C7  C 0 1 N N N N N N -5.986  5.813  -4.076 3.209  1.595  -0.167 C22  A1EAG 7  
A1EAG C01  C8  C 0 1 Y N N N N N -7.523  9.262  -1.262 0.238  -1.793 0.093  C01  A1EAG 8  
A1EAG C02  C9  C 0 1 N N N N N N -7.240  10.200 0.002  -1.098 -2.365 -0.072 C02  A1EAG 9  
A1EAG C05  C10 C 0 1 N N N N N N -8.890  12.093 -0.879 -2.210 -0.117 0.248  C05  A1EAG 10 
A1EAG C06  C11 C 0 1 N N N N N N -9.287  13.257 -0.314 -3.559 0.382  -0.290 C06  A1EAG 11 
A1EAG C07  C12 C 0 1 N N N N N N -8.081  13.647 0.685  -4.308 -0.881 -0.760 C07  A1EAG 12 
A1EAG C08  C13 C 0 1 N N N N N N -7.781  12.476 1.300  -3.604 -2.011 0.034  C08  A1EAG 13 
A1EAG C09  C14 C 0 1 N N N N N N -10.722 13.219 -0.047 -3.344 1.331  -1.466 C09  A1EAG 14 
A1EAG C12  C15 C 0 1 N N N N N N -9.773  13.816 -2.672 -3.621 2.363  1.221  C12  A1EAG 15 
A1EAG C19  C16 C 0 1 N N N N N N -7.767  6.442  -5.599 4.616  -0.165 0.549  C19  A1EAG 16 
A1EAG N03  N1  N 0 1 N N N N N N -7.924  11.447 0.147  -2.187 -1.581 0.056  N03  A1EAG 17 
A1EAG N16  N2  N 0 1 Y N N N N N -8.759  8.177  -3.071 2.481  -1.702 0.098  N16  A1EAG 18 
A1EAG N18  N3  N 0 1 N N N N N N -7.020  6.691  -4.144 3.281  0.435  0.758  N18  A1EAG 19 
A1EAG O04  O1  O 0 1 N N N N N N -6.509  9.881  0.868  -1.227 -3.548 -0.326 O04  A1EAG 20 
A1EAG O11  O2  O 0 1 N N N N N N -11.141 14.294 -2.375 -3.451 3.193  0.070  O11  A1EAG 21 
A1EAG O23  O3  O 0 1 N N N N N N -5.968  7.137  -6.858 6.050  0.601  -1.266 O23  A1EAG 22 
A1EAG S14  S1  S 0 1 Y N N N N N -6.585  8.323  -2.008 0.608  -0.150 0.608  S14  A1EAG 23 
A1EAG H102 H1  H 0 0 N N N N N N -11.927 14.914 -0.565 -1.673 2.359  -0.572 H102 A1EAG 24 
A1EAG H101 H2  H 0 0 N N N N N N -12.536 13.340 -1.182 -2.556 3.312  -1.789 H101 A1EAG 25 
A1EAG H131 H3  H 0 0 N N N N N N -7.883  14.055 -1.682 -5.346 1.322  0.453  H131 A1EAG 26 
A1EAG H132 H4  H 0 0 N N N N N N -9.161  15.199 -1.147 -4.426 0.415  1.678  H132 A1EAG 27 
A1EAG H171 H5  H 0 0 N N N N N N -9.694  9.775  -1.594 1.481  -3.468 -0.448 H171 A1EAG 28 
A1EAG H201 H6  H 0 0 N N N N N N -7.149  5.444  -7.277 6.352  1.132  0.719  H201 A1EAG 29 
A1EAG H211 H7  H 0 0 N N N N N N -6.474  4.058  -5.382 4.736  2.827  0.800  H211 A1EAG 30 
A1EAG H212 H8  H 0 0 N N N N N N -4.939  4.879  -5.824 4.862  2.768  -0.988 H212 A1EAG 31 
A1EAG H222 H9  H 0 0 N N N N N N -6.139  5.109  -3.245 2.465  2.314  0.175  H222 A1EAG 32 
A1EAG H221 H10 H 0 0 N N N N N N -5.038  6.352  -3.930 2.987  1.267  -1.182 H221 A1EAG 33 
A1EAG H052 H11 H 0 0 N N N N N N -9.755  11.438 -1.059 -1.394 0.345  -0.308 H052 A1EAG 34 
A1EAG H051 H12 H 0 0 N N N N N N -8.371  12.284 -1.830 -2.121 0.122  1.308  H051 A1EAG 35 
A1EAG H072 H13 H 0 0 N N N N N N -7.215  14.029 0.124  -5.364 -0.824 -0.497 H072 A1EAG 36 
A1EAG H071 H14 H 0 0 N N N N N N -8.406  14.402 1.416  -4.184 -1.027 -1.833 H071 A1EAG 37 
A1EAG H082 H15 H 0 0 N N N N N N -8.489  12.262 2.114  -4.002 -2.076 1.046  H082 A1EAG 38 
A1EAG H081 H16 H 0 0 N N N N N N -6.756  12.487 1.698  -3.710 -2.966 -0.481 H081 A1EAG 39 
A1EAG H091 H17 H 0 0 N N N N N N -10.886 13.657 0.948  -4.306 1.585  -1.910 H091 A1EAG 40 
A1EAG H092 H18 H 0 0 N N N N N N -11.030 12.163 -0.038 -2.713 0.848  -2.213 H092 A1EAG 41 
A1EAG H121 H19 H 0 0 N N N N N N -9.773  12.729 -2.843 -4.210 2.894  1.969  H121 A1EAG 42 
A1EAG H122 H20 H 0 0 N N N N N N -9.371  14.327 -3.559 -2.644 2.113  1.637  H122 A1EAG 43 
A1EAG H192 H21 H 0 0 N N N N N N -8.207  7.377  -5.977 4.550  -0.971 -0.182 H192 A1EAG 44 
A1EAG H191 H22 H 0 0 N N N N N N -8.553  5.677  -5.509 5.003  -0.548 1.494  H191 A1EAG 45 
A1EAG H231 H23 H 0 0 N N N N N N -5.273  6.828  -7.428 6.589  -0.202 -1.269 H231 A1EAG 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 
A1EAG O23 C20  SING N N 1  
A1EAG C20 C19  SING N N 2  
A1EAG C20 C21  SING N N 3  
A1EAG C19 N18  SING N N 4  
A1EAG C21 C22  SING N N 5  
A1EAG N18 C22  SING N N 6  
A1EAG N18 C15  SING N N 7  
A1EAG C15 N16  DOUB Y N 8  
A1EAG C15 S14  SING Y N 9  
A1EAG N16 C17  SING Y N 10 
A1EAG C12 O11  SING N N 11 
A1EAG C12 C13  SING N N 12 
A1EAG O11 C10  SING N N 13 
A1EAG S14 C01  SING Y N 14 
A1EAG C17 C01  DOUB Y N 15 
A1EAG C13 C06  SING N N 16 
A1EAG C01 C02  SING N N 17 
A1EAG C10 C09  SING N N 18 
A1EAG C05 C06  SING N N 19 
A1EAG C05 N03  SING N N 20 
A1EAG C06 C09  SING N N 21 
A1EAG C06 C07  SING N N 22 
A1EAG C02 N03  SING N N 23 
A1EAG C02 O04  DOUB N N 24 
A1EAG N03 C08  SING N N 25 
A1EAG C07 C08  SING N N 26 
A1EAG C10 H102 SING N N 27 
A1EAG C10 H101 SING N N 28 
A1EAG C13 H131 SING N N 29 
A1EAG C13 H132 SING N N 30 
A1EAG C17 H171 SING N N 31 
A1EAG C20 H201 SING N N 32 
A1EAG C21 H211 SING N N 33 
A1EAG C21 H212 SING N N 34 
A1EAG C22 H222 SING N N 35 
A1EAG C22 H221 SING N N 36 
A1EAG C05 H052 SING N N 37 
A1EAG C05 H051 SING N N 38 
A1EAG C07 H072 SING N N 39 
A1EAG C07 H071 SING N N 40 
A1EAG C08 H082 SING N N 41 
A1EAG C08 H081 SING N N 42 
A1EAG C09 H091 SING N N 43 
A1EAG C09 H092 SING N N 44 
A1EAG C12 H121 SING N N 45 
A1EAG C12 H122 SING N N 46 
A1EAG C19 H192 SING N N 47 
A1EAG C19 H191 SING N N 48 
A1EAG O23 H231 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 
A1EAG InChI            InChI                1.06  "InChI=1S/C16H23N3O3S/c20-12-1-5-18(10-12)15-17-9-13(23-15)14(21)19-6-2-16(11-19)3-7-22-8-4-16/h9,12,20H,1-8,10-11H2/t12-/m0/s1" 
A1EAG InChIKey         InChI                1.06  PDHLSHPRWHXZMR-LBPRGKRZSA-N                                                                                                      
A1EAG SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3"                                                                                   
A1EAG SMILES           CACTVS               3.385 "O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4)C3"                                                                                    
A1EAG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)N2CC[C@@H](C2)O)C(=O)N3CCC4(C3)CCOCC4"                                                                                
A1EAG SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)N2CCC(C2)O)C(=O)N3CCC4(C3)CCOCC4"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EAG 
_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        "8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAG "Create component" 2024-08-08 PDBC 
A1EAG "Initial release"  2024-12-04 RCSB 
# 
