data_A1AYC
# 
_chem_comp.id                                    A1AYC 
_chem_comp.name                                  "(5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        237.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYC 
_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        7HBH 
_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 
A1AYC C11  C1  C 0 1 N N N N N N -1.800 -10.719 -27.046 4.483  1.132  0.444  C11  A1AYC 1  
A1AYC C12  C2  C 0 1 N N N N N N -0.792 -9.613  -27.064 3.415  2.090  -0.146 C12  A1AYC 2  
A1AYC C13  C3  C 0 1 N N N N N N 0.293  -10.151 -26.157 2.131  1.234  -0.120 C13  A1AYC 3  
A1AYC C4   C4  C 0 1 N N N N N N 6.186  -13.731 -24.246 -3.124 2.027  -0.031 C4   A1AYC 4  
A1AYC C1   C5  C 0 1 N N N N N N 4.383  -15.345 -24.912 -4.162 0.184  1.299  C1   A1AYC 5  
A1AYC C10  C6  C 0 1 N N N N N N -1.881 -10.994 -25.561 4.019  -0.235 -0.118 C10  A1AYC 6  
A1AYC C2   C7  C 0 1 N N N N N N 4.893  -13.909 -25.047 -3.391 0.521  0.021  C2   A1AYC 7  
A1AYC C3   C8  C 0 1 N N N N N N 5.279  -13.747 -26.520 -4.217 0.107  -1.198 C3   A1AYC 8  
A1AYC C5   C9  C 0 1 Y N N N N N 3.830  -12.902 -24.642 -2.079 -0.221 0.015  C5   A1AYC 9  
A1AYC C6   C10 C 0 1 Y N N N N N 3.919  -11.634 -24.144 -1.962 -1.554 0.054  C6   A1AYC 10 
A1AYC C7   C11 C 0 1 Y N N N N N 2.636  -11.013 -23.905 -0.672 -2.027 0.040  C7   A1AYC 11 
A1AYC C8   C12 C 0 1 Y N N N N N 1.569  -11.878 -24.245 0.267  -1.035 -0.011 C8   A1AYC 12 
A1AYC C9   C13 C 0 1 N N N N N N 0.110  -11.594 -24.158 1.718  -1.237 -0.037 C9   A1AYC 13 
A1AYC N1   N1  N 0 1 N N N N N N -0.462 -10.958 -25.188 2.546  -0.175 -0.087 N1   A1AYC 14 
A1AYC O1   O1  O 0 1 N N N N N N -0.554 -11.975 -23.195 2.175  -2.365 -0.013 O1   A1AYC 15 
A1AYC S1   S1  S 0 1 Y N N N N N 2.181  -13.427 -24.709 -0.546 0.524  -0.048 S1   A1AYC 16 
A1AYC H112 H1  H 0 0 N N N N N N -1.447 -11.599 -27.603 5.479  1.386  0.080  H112 A1AYC 17 
A1AYC H113 H2  H 0 0 N N N N N N -2.769 -10.392 -27.452 4.454  1.138  1.533  H113 A1AYC 18 
A1AYC H122 H3  H 0 0 N N N N N N -0.411 -9.438  -28.081 3.302  2.975  0.481  H122 A1AYC 19 
A1AYC H123 H4  H 0 0 N N N N N N -1.217 -8.680  -26.666 3.670  2.371  -1.168 H123 A1AYC 20 
A1AYC H133 H5  H 0 0 N N N N N N 0.832  -9.333  -25.657 1.547  1.469  0.770  H133 A1AYC 21 
A1AYC H132 H6  H 0 0 N N N N N N 1.007  -10.772 -26.718 1.538  1.428  -1.014 H132 A1AYC 22 
A1AYC H43  H7  H 0 1 N N N N N N 6.543  -12.696 -24.350 -2.536 2.322  0.838  H43  A1AYC 23 
A1AYC H41  H8  H 0 1 N N N N N N 5.992  -13.947 -23.185 -2.574 2.267  -0.941 H41  A1AYC 24 
A1AYC H42  H9  H 0 1 N N N N N N 6.951  -14.423 -24.627 -4.073 2.564  -0.026 H42  A1AYC 25 
A1AYC H13  H10 H 0 1 N N N N N N 4.086  -15.533 -23.870 -4.352 -0.889 1.336  H13  A1AYC 26 
A1AYC H12  H11 H 0 1 N N N N N N 3.515  -15.489 -25.572 -3.574 0.479  2.167  H12  A1AYC 27 
A1AYC H11  H12 H 0 1 N N N N N N 5.181  -16.046 -25.197 -5.111 0.721  1.303  H11  A1AYC 28 
A1AYC H102 H13 H 0 0 N N N N N N -2.327 -11.979 -25.357 4.372  -0.364 -1.142 H102 A1AYC 29 
A1AYC H103 H14 H 0 0 N N N N N N -2.456 -10.216 -25.037 4.381  -1.047 0.512  H103 A1AYC 30 
A1AYC H33  H15 H 0 1 N N N N N N 5.658  -12.728 -26.690 -5.165 0.644  -1.194 H33  A1AYC 31 
A1AYC H31  H16 H 0 1 N N N N N N 6.061  -14.477 -26.776 -3.667 0.348  -2.108 H31  A1AYC 32 
A1AYC H32  H17 H 0 1 N N N N N N 4.395  -13.920 -27.152 -4.407 -0.966 -1.161 H32  A1AYC 33 
A1AYC H6   H18 H 0 1 N N N N N N 4.860  -11.141 -23.947 -2.819 -2.210 0.093  H6   A1AYC 34 
A1AYC H7   H19 H 0 1 N N N N N N 2.508  -10.014 -23.516 -0.424 -3.078 0.068  H7   A1AYC 35 
# 
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 
A1AYC C1  C2   SING N N 1  
A1AYC C2  C3   SING N N 2  
A1AYC C2  C4   SING N N 3  
A1AYC C2  C5   SING N N 4  
A1AYC C5  C6   DOUB Y N 5  
A1AYC C5  S1   SING Y N 6  
A1AYC C6  C7   SING Y N 7  
A1AYC C7  C8   DOUB Y N 8  
A1AYC C8  S1   SING Y N 9  
A1AYC C8  C9   SING N N 10 
A1AYC C9  O1   DOUB N N 11 
A1AYC C9  N1   SING N N 12 
A1AYC N1  C10  SING N N 13 
A1AYC N1  C13  SING N N 14 
A1AYC C10 C11  SING N N 15 
A1AYC C11 C12  SING N N 16 
A1AYC C12 C13  SING N N 17 
A1AYC C11 H112 SING N N 18 
A1AYC C11 H113 SING N N 19 
A1AYC C12 H122 SING N N 20 
A1AYC C12 H123 SING N N 21 
A1AYC C13 H133 SING N N 22 
A1AYC C13 H132 SING N N 23 
A1AYC C4  H43  SING N N 24 
A1AYC C4  H41  SING N N 25 
A1AYC C4  H42  SING N N 26 
A1AYC C1  H13  SING N N 27 
A1AYC C1  H12  SING N N 28 
A1AYC C1  H11  SING N N 29 
A1AYC C10 H102 SING N N 30 
A1AYC C10 H103 SING N N 31 
A1AYC C3  H33  SING N N 32 
A1AYC C3  H31  SING N N 33 
A1AYC C3  H32  SING N N 34 
A1AYC C6  H6   SING N N 35 
A1AYC C7  H7   SING N N 36 
# 
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 
A1AYC SMILES           ACDLabs              12.01 "O=C(c1ccc(s1)C(C)(C)C)N1CCCC1"                                                          
A1AYC InChI            InChI                1.06  "InChI=1S/C13H19NOS/c1-13(2,3)11-7-6-10(16-11)12(15)14-8-4-5-9-14/h6-7H,4-5,8-9H2,1-3H3" 
A1AYC InChIKey         InChI                1.06  NMXUYRLEYFWAEC-UHFFFAOYSA-N                                                              
A1AYC SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1sc(cc1)C(=O)N2CCCC2"                                                          
A1AYC SMILES           CACTVS               3.385 "CC(C)(C)c1sc(cc1)C(=O)N2CCCC2"                                                          
A1AYC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(s1)C(=O)N2CCCC2"                                                          
A1AYC SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(s1)C(=O)N2CCCC2"                                                          
# 
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 
A1AYC "SYSTEMATIC NAME" ACDLabs              12.01 "(5-tert-butylthiophen-2-yl)(pyrrolidin-1-yl)methanone"    
A1AYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5-~{tert}-butylthiophen-2-yl)-pyrrolidin-1-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 
A1AYC "Create component" 2024-07-11 RCSB 
A1AYC "Initial release"  2025-03-26 RCSB 
# 
