data_A1A4A
# 
_chem_comp.id                                    A1A4A 
_chem_comp.name                                  "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        227.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4A 
_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        7HGH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A4A N1  N1  N 0 1 Y N N N N N 17.066 -14.046 -22.316 1.238  1.012  -0.020 N1  A1A4A 1  
A1A4A C4  C1  C 0 1 N N N N N N 18.133 -16.495 -19.899 -1.459 0.246  -0.359 C4  A1A4A 2  
A1A4A C5  C2  C 0 1 N N R N N N 18.266 -16.400 -18.386 -2.879 -0.218 -0.554 C5  A1A4A 3  
A1A4A C6  C3  C 0 1 N N N N N N 19.511 -15.631 -17.962 -3.237 -1.273 0.510  C6  A1A4A 4  
A1A4A C7  C4  C 0 1 N N N N N N 18.991 -14.600 -16.982 -4.454 -0.668 1.251  C7  A1A4A 5  
A1A4A C8  C5  C 0 1 N N N N N N 17.495 -14.551 -17.195 -4.985 0.358  0.218  C8  A1A4A 6  
A1A4A O   O1  O 0 1 N N N N N N 18.455 -17.515 -20.485 -1.234 1.396  -0.046 O   A1A4A 7  
A1A4A O1  O2  O 0 1 N N N N N N 17.113 -15.776 -17.810 -3.783 0.887  -0.381 O1  A1A4A 8  
A1A4A N2  N2  N 0 1 N N N N N N 17.683 -15.374 -20.505 -0.438 -0.617 -0.533 N2  A1A4A 9  
A1A4A C3  C6  C 0 1 Y N N N N N 17.373 -15.227 -21.844 0.873  -0.189 -0.353 C3  A1A4A 10 
A1A4A N   N3  N 0 1 Y N N N N N 16.821 -14.071 -23.697 2.474  1.236  0.102  N   A1A4A 11 
A1A4A S   S1  S 0 1 Y N N N N N 17.397 -16.507 -23.045 2.273  -1.158 -0.535 S   A1A4A 12 
A1A4A C2  C7  C 0 1 Y N N N N N 16.923 -15.248 -24.210 3.269  0.237  -0.119 C2  A1A4A 13 
A1A4A C1  C8  C 0 1 N N N N N N 16.570 -15.564 -25.635 4.773  0.263  -0.035 C1  A1A4A 14 
A1A4A C   C9  C 0 1 N N N N N N 16.958 -16.930 -26.123 5.211  -0.094 1.387  C   A1A4A 15 
A1A4A H6  H1  H 0 1 N N N N N N 18.353 -17.423 -17.991 -2.997 -0.642 -1.551 H6  A1A4A 16 
A1A4A H8  H2  H 0 1 N N N N N N 20.237 -16.300 -17.477 -3.509 -2.216 0.036  H8  A1A4A 17 
A1A4A H7  H3  H 0 1 N N N N N N 19.983 -15.144 -18.828 -2.404 -1.418 1.199  H7  A1A4A 18 
A1A4A H10 H4  H 0 1 N N N N N N 19.222 -14.902 -15.950 -5.202 -1.433 1.459  H10 A1A4A 19 
A1A4A H9  H5  H 0 1 N N N N N N 19.440 -13.617 -17.186 -4.143 -0.170 2.169  H9  A1A4A 20 
A1A4A H12 H6  H 0 1 N N N N N N 16.981 -14.439 -16.229 -5.602 -0.136 -0.533 H12 A1A4A 21 
A1A4A H11 H7  H 0 1 N N N N N N 17.236 -13.705 -17.849 -5.546 1.149  0.716  H11 A1A4A 22 
A1A4A H5  H8  H 0 1 N N N N N N 17.562 -14.568 -19.925 -0.618 -1.537 -0.783 H5  A1A4A 23 
A1A4A H3  H9  H 0 1 N N N N N N 17.069 -14.823 -26.277 5.188  -0.462 -0.735 H3  A1A4A 24 
A1A4A H4  H10 H 0 1 N N N N N N 15.479 -15.466 -25.741 5.134  1.260  -0.287 H4  A1A4A 25 
A1A4A H   H11 H 0 1 N N N N N N 16.651 -17.046 -27.173 4.796  0.630  2.088  H   A1A4A 26 
A1A4A H1  H12 H 0 1 N N N N N N 18.049 -17.051 -26.045 4.850  -1.091 1.639  H1  A1A4A 27 
A1A4A H2  H13 H 0 1 N N N N N N 16.459 -17.694 -25.509 6.299  -0.076 1.448  H2  A1A4A 28 
# 
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 
A1A4A C  C1  SING N N 1  
A1A4A C1 C2  SING N N 2  
A1A4A C2 N   DOUB Y N 3  
A1A4A N  N1  SING Y N 4  
A1A4A N1 C3  DOUB Y N 5  
A1A4A C3 N2  SING N N 6  
A1A4A N2 C4  SING N N 7  
A1A4A C4 O   DOUB N N 8  
A1A4A C5 C4  SING N N 9  
A1A4A C5 C6  SING N N 10 
A1A4A C6 C7  SING N N 11 
A1A4A C7 C8  SING N N 12 
A1A4A C8 O1  SING N N 13 
A1A4A O1 C5  SING N N 14 
A1A4A S  C3  SING Y N 15 
A1A4A C2 S   SING Y N 16 
A1A4A C5 H6  SING N N 17 
A1A4A C6 H8  SING N N 18 
A1A4A C6 H7  SING N N 19 
A1A4A C7 H10 SING N N 20 
A1A4A C7 H9  SING N N 21 
A1A4A C8 H12 SING N N 22 
A1A4A C8 H11 SING N N 23 
A1A4A N2 H5  SING N N 24 
A1A4A C1 H3  SING N N 25 
A1A4A C1 H4  SING N N 26 
A1A4A C  H   SING N N 27 
A1A4A C  H1  SING N N 28 
A1A4A C  H2  SING N N 29 
# 
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 
A1A4A SMILES           ACDLabs              14.52   "O=C(Nc1nnc(CC)s1)C1CCCO1"                                                                
A1A4A InChI            InChI                1.06    "InChI=1S/C9H13N3O2S/c1-2-7-11-12-9(15-7)10-8(13)6-4-3-5-14-6/h6H,2-5H2,1H3,(H,10,12,13)" 
A1A4A InChIKey         InChI                1.06    KKBVPDRSYCAPEU-UHFFFAOYSA-N                                                               
A1A4A SMILES_CANONICAL CACTVS               3.385   "CCc1sc(NC(=O)[C@H]2CCCO2)nn1"                                                            
A1A4A SMILES           CACTVS               3.385   "CCc1sc(NC(=O)[CH]2CCCO2)nn1"                                                             
A1A4A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1nnc(s1)NC(=O)[C@H]2CCCO2"                                                            
A1A4A SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1nnc(s1)NC(=O)C2CCCO2"                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A4A "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide"       
A1A4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-~{N}-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-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 
A1A4A "Create component" 2024-08-29 RCSB 
A1A4A "Initial release"  2024-11-06 RCSB 
# 
