data_A1AY0
# 
_chem_comp.id                                    A1AY0 
_chem_comp.name                                  3-amino-5-tert-butylthiophene-2-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 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                        198.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY0 
_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        7HAV 
_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 
A1AY0 C1   C1  C 0 1 N N N N N N 7.365 -15.479 -25.205 3.208  0.605  1.249  C1   A1AY0 1  
A1AY0 C2   C2  C 0 1 N N N N N N 6.190 -14.610 -25.661 2.620  -0.056 0.001  C2   A1AY0 2  
A1AY0 C3   C3  C 0 1 N N N N N N 6.296 -14.438 -27.179 3.207  0.602  -1.249 C3   A1AY0 3  
A1AY0 C4   C4  C 0 1 N N N N N N 4.897 -15.361 -25.329 2.965  -1.546 0.003  C4   A1AY0 4  
A1AY0 C5   C5  C 0 1 Y N N N N N 6.254 -13.273 -24.952 1.122  0.113  0.001  C5   A1AY0 5  
A1AY0 C6   C6  C 0 1 Y N N N N N 7.355 -12.594 -24.508 0.496  1.292  -0.000 C6   A1AY0 6  
A1AY0 C7   C7  C 0 1 Y N N N N N 7.047 -11.331 -23.868 -0.884 1.223  -0.000 C7   A1AY0 7  
A1AY0 C8   C8  C 0 1 Y N N N N N 5.634 -11.125 -23.827 -1.357 -0.068 0.001  C8   A1AY0 8  
A1AY0 C9   C9  C 0 1 N N N N N N 4.920 -9.955  -23.213 -2.721 -0.444 0.002  C9   A1AY0 9  
A1AY0 N1   N1  N 0 1 N N N N N N 7.980 -10.538 -23.374 -1.710 2.344  -0.001 N1   A1AY0 10 
A1AY0 N2   N2  N 0 1 N N N N N N 3.592 -9.991  -23.144 -3.061 -1.748 0.003  N2   A1AY0 11 
A1AY0 O1   O1  O 0 1 N N N N N N 5.627 -9.036  -22.804 -3.588 0.412  0.001  O1   A1AY0 12 
A1AY0 S1   S1  S 0 1 Y N N N N N 4.787 -12.409 -24.623 0.007  -1.178 -0.004 S1   A1AY0 13 
A1AY0 H13  H1  H 0 1 N N N N N N 7.316 -15.621 -24.115 2.962  1.667  1.248  H13  A1AY0 14 
A1AY0 H11  H2  H 0 1 N N N N N N 7.313 -16.458 -25.705 2.789  0.137  2.140  H11  A1AY0 15 
A1AY0 H12  H3  H 0 1 N N N N N N 8.311 -14.983 -25.468 4.291  0.483  1.249  H12  A1AY0 16 
A1AY0 H33  H4  H 0 1 N N N N N N 5.462 -13.816 -27.537 4.290  0.480  -1.249 H33  A1AY0 17 
A1AY0 H32  H5  H 0 1 N N N N N N 7.250 -13.950 -27.427 2.788  0.131  -2.138 H32  A1AY0 18 
A1AY0 H31  H6  H 0 1 N N N N N N 6.252 -15.424 -27.664 2.961  1.664  -1.250 H31  A1AY0 19 
A1AY0 H43  H7  H 0 1 N N N N N N 4.032 -14.760 -25.646 2.547  -2.015 0.893  H43  A1AY0 20 
A1AY0 H42  H8  H 0 1 N N N N N N 4.887 -16.325 -25.858 2.546  -2.017 -0.887 H42  A1AY0 21 
A1AY0 H41  H9  H 0 1 N N N N N N 4.844 -15.537 -24.245 4.048  -1.669 0.003  H41  A1AY0 22 
A1AY0 H6   H10 H 0 1 N N N N N N 8.362 -12.965 -24.624 1.030  2.232  -0.001 H6   A1AY0 23 
A1AY0 HN12 H11 H 0 0 N N N N N N 7.552 -9.724  -22.980 -1.322 3.233  -0.002 HN12 A1AY0 24 
A1AY0 HN11 H12 H 0 0 N N N N N N 8.488 -11.024 -22.663 -2.674 2.236  -0.001 HN11 A1AY0 25 
A1AY0 H22  H13 H 0 1 N N N N N N 3.092 -9.229  -22.734 -2.370 -2.429 0.004  H22  A1AY0 26 
A1AY0 H21  H14 H 0 1 N N N N N N 3.094 -10.781 -23.503 -3.996 -2.005 0.003  H21  A1AY0 27 
# 
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 
A1AY0 C1 C2   SING N N 1  
A1AY0 C2 C3   SING N N 2  
A1AY0 C2 C4   SING N N 3  
A1AY0 C2 C5   SING N N 4  
A1AY0 C5 C6   DOUB Y N 5  
A1AY0 C5 S1   SING Y N 6  
A1AY0 C6 C7   SING Y N 7  
A1AY0 C7 N1   SING N N 8  
A1AY0 C7 C8   DOUB Y N 9  
A1AY0 C8 S1   SING Y N 10 
A1AY0 C8 C9   SING N N 11 
A1AY0 C9 N2   SING N N 12 
A1AY0 C9 O1   DOUB N N 13 
A1AY0 C1 H13  SING N N 14 
A1AY0 C1 H11  SING N N 15 
A1AY0 C1 H12  SING N N 16 
A1AY0 C3 H33  SING N N 17 
A1AY0 C3 H32  SING N N 18 
A1AY0 C3 H31  SING N N 19 
A1AY0 C4 H43  SING N N 20 
A1AY0 C4 H42  SING N N 21 
A1AY0 C4 H41  SING N N 22 
A1AY0 C6 H6   SING N N 23 
A1AY0 N1 HN12 SING N N 24 
A1AY0 N1 HN11 SING N N 25 
A1AY0 N2 H22  SING N N 26 
A1AY0 N2 H21  SING N N 27 
# 
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 
A1AY0 SMILES           ACDLabs              12.01 "Nc1cc(sc1C(=O)N)C(C)(C)C"                                                      
A1AY0 InChI            InChI                1.06  "InChI=1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)" 
A1AY0 InChIKey         InChI                1.06  MKHZJBZWKNDDCN-UHFFFAOYSA-N                                                     
A1AY0 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1sc(C(N)=O)c(N)c1"                                                    
A1AY0 SMILES           CACTVS               3.385 "CC(C)(C)c1sc(C(N)=O)c(N)c1"                                                    
A1AY0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(c(s1)C(=O)N)N"                                                    
A1AY0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(c(s1)C(=O)N)N"                                                    
# 
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 
A1AY0 "SYSTEMATIC NAME" ACDLabs              12.01 3-amino-5-tert-butylthiophene-2-carboxamide        
A1AY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-azanyl-5-~{tert}-butyl-thiophene-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 
A1AY0 "Create component" 2024-07-11 RCSB 
A1AY0 "Initial release"  2025-03-26 RCSB 
# 
