data_A1AXS
# 
_chem_comp.id                                    A1AXS 
_chem_comp.name                                  "N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methylthiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 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                        233.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXS 
_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        7HB8 
_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 
A1AXS C1   C1  C 0 1 N N N N N N 3.354 -14.728 -24.588 -0.213 1.118  -0.429 C1   A1AXS 1  
A1AXS C10  C2  C 0 1 N N N N N N 6.639 -15.457 -26.207 -3.101 1.539  -0.174 C10  A1AXS 2  
A1AXS C11  C3  C 0 1 N N N N N N 6.401 -15.462 -24.924 -2.375 1.239  0.884  C11  A1AXS 3  
A1AXS C12  C4  C 0 1 N N R N N N 6.521 -14.042 -24.418 -2.483 -0.271 1.133  C12  A1AXS 4  
A1AXS C13  C5  C 0 1 N N N N N N 7.631 -13.555 -25.358 -3.960 -0.516 0.652  C13  A1AXS 5  
A1AXS C2   C6  C 0 1 N N N N N N 3.078 -12.342 -24.310 0.739  -1.084 -0.006 C2   A1AXS 6  
A1AXS C3   C7  C 0 1 Y N N N N N 3.602 -10.950 -24.082 2.070  -0.471 0.011  C3   A1AXS 7  
A1AXS C4   C8  C 0 1 Y N N N N N 4.849 -10.561 -23.500 3.256  -1.150 0.016  C4   A1AXS 8  
A1AXS C5   C9  C 0 1 Y N N N N N 4.955 -9.133  -23.477 4.355  -0.324 0.033  C5   A1AXS 9  
A1AXS C6   C10 C 0 1 Y N N N N N 3.907 -8.456  -23.974 4.081  0.985  0.040  C6   A1AXS 10 
A1AXS C7   C11 C 0 1 N N R N N N 5.353 -13.172 -24.989 -1.691 -0.909 -0.053 C7   A1AXS 11 
A1AXS C8   C12 C 0 1 N N N N N N 5.521 -13.442 -26.501 -2.544 -0.556 -1.295 C8   A1AXS 12 
A1AXS C9   C13 C 0 1 N N R N N N 6.928 -14.046 -26.615 -3.749 0.252  -0.699 C9   A1AXS 13 
A1AXS N1   N1  N 0 1 N N N N N N 3.936 -13.382 -24.582 -0.357 -0.314 -0.158 N1   A1AXS 14 
A1AXS O1   O1  O 0 1 N N N N N N 1.850 -12.514 -24.233 0.623  -2.290 0.117  O1   A1AXS 15 
A1AXS S1   S1  S 0 1 Y N N N N N 2.674 -9.548  -24.535 2.397  1.257  0.019  S1   A1AXS 16 
A1AXS H13  H1  H 0 1 N N N N N N 4.137 -15.466 -24.817 0.657  1.282  -1.066 H13  A1AXS 17 
A1AXS H14  H2  H 0 1 N N N N N N 2.923 -14.945 -23.600 -1.107 1.485  -0.933 H14  A1AXS 18 
A1AXS H15  H3  H 0 1 N N N N N N 2.565 -14.783 -25.352 -0.081 1.655  0.511  H15  A1AXS 19 
A1AXS H10  H4  H 0 1 N N N N N N 6.629 -16.318 -26.859 -3.223 2.526  -0.597 H10  A1AXS 20 
A1AXS H11  H5  H 0 1 N N N N N N 6.160 -16.329 -24.327 -1.800 1.937  1.475  H11  A1AXS 21 
A1AXS H12  H6  H 0 1 N N N N N N 6.715 -13.922 -23.342 -2.232 -0.614 2.136  H12  A1AXS 22 
A1AXS H132 H7  H 0 0 N N N N N N 8.597 -14.050 -25.181 -4.180 -1.573 0.503  H132 A1AXS 23 
A1AXS H133 H8  H 0 0 N N N N N N 7.769 -12.464 -25.337 -4.694 -0.031 1.296  H133 A1AXS 24 
A1AXS H4   H9  H 0 1 N N N N N N 5.600 -11.244 -23.132 3.323  -2.228 0.009  H4   A1AXS 25 
A1AXS H5   H10 H 0 1 N N N N N N 5.826 -8.630  -23.083 5.365  -0.705 0.039  H5   A1AXS 26 
A1AXS H6   H11 H 0 1 N N N N N N 3.839 -7.379  -24.019 4.827  1.767  0.053  H6   A1AXS 27 
A1AXS H7   H12 H 0 1 N N N N N N 5.611 -12.118 -24.809 -1.621 -1.990 0.069  H7   A1AXS 28 
A1AXS H82  H13 H 0 1 N N N N N N 4.760 -14.152 -26.859 -1.973 0.061  -1.990 H82  A1AXS 29 
A1AXS H83  H14 H 0 1 N N N N N N 5.449 -12.507 -27.076 -2.898 -1.462 -1.788 H83  A1AXS 30 
A1AXS H9   H15 H 0 1 N N N N N N 7.453 -13.894 -27.569 -4.616 0.376  -1.348 H9   A1AXS 31 
# 
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 
A1AXS C1  N1   SING N N 1  
A1AXS N1  C2   SING N N 2  
A1AXS N1  C7   SING N N 3  
A1AXS C2  O1   DOUB N N 4  
A1AXS C2  C3   SING N N 5  
A1AXS C3  C4   DOUB Y N 6  
A1AXS C3  S1   SING Y N 7  
A1AXS C4  C5   SING Y N 8  
A1AXS C5  C6   DOUB Y N 9  
A1AXS C6  S1   SING Y N 10 
A1AXS C7  C8   SING N N 11 
A1AXS C7  C12  SING N N 12 
A1AXS C8  C9   SING N N 13 
A1AXS C9  C10  SING N N 14 
A1AXS C9  C13  SING N N 15 
A1AXS C10 C11  DOUB N N 16 
A1AXS C11 C12  SING N N 17 
A1AXS C12 C13  SING N N 18 
A1AXS C1  H13  SING N N 19 
A1AXS C1  H14  SING N N 20 
A1AXS C1  H15  SING N N 21 
A1AXS C10 H10  SING N N 22 
A1AXS C11 H11  SING N N 23 
A1AXS C12 H12  SING N N 24 
A1AXS C13 H132 SING N N 25 
A1AXS C13 H133 SING N N 26 
A1AXS C4  H4   SING N N 27 
A1AXS C5  H5   SING N N 28 
A1AXS C6  H6   SING N N 29 
A1AXS C7  H7   SING N N 30 
A1AXS C8  H82  SING N N 31 
A1AXS C8  H83  SING N N 32 
A1AXS C9  H9   SING N N 33 
# 
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 
A1AXS SMILES           ACDLabs              12.01 "CN(C(=O)c1cccs1)C1CC2C=CC1C2"                                                                              
A1AXS InChI            InChI                1.06  "InChI=1S/C13H15NOS/c1-14(13(15)12-3-2-6-16-12)11-8-9-4-5-10(11)7-9/h2-6,9-11H,7-8H2,1H3/t9-,10-,11+/m0/s1" 
A1AXS InChIKey         InChI                1.06  VKFNIERQIFCMNR-GARJFASQSA-N                                                                                 
A1AXS SMILES_CANONICAL CACTVS               3.385 "CN([C@@H]1C[C@H]2C[C@@H]1C=C2)C(=O)c3sccc3"                                                                
A1AXS SMILES           CACTVS               3.385 "CN([CH]1C[CH]2C[CH]1C=C2)C(=O)c3sccc3"                                                                     
A1AXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN([C@@H]1C[C@H]2C[C@@H]1C=C2)C(=O)c3cccs3"                                                                
A1AXS SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C1CC2CC1C=C2)C(=O)c3cccs3"                                                                              
# 
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 
A1AXS "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methylthiophene-2-carboxamide"                
A1AXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R},2~{R},4~{R})-2-bicyclo[2.2.1]hept-5-enyl]-~{N}-methyl-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 
A1AXS "Create component" 2024-07-11 RCSB 
A1AXS "Initial release"  2025-03-26 RCSB 
# 
