data_A1JCK
# 
_chem_comp.id                                    A1JCK 
_chem_comp.name                                  "~{N}-naphthalen-2-yl-2-sulfanyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SGMHGVVTMOGJMX-UHFFFAOYSA-N 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        217.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JCK 
_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        9R0Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JCK C2  C1  C 0 1 N N N N N N 26.495 3.202  16.058 3.792  -0.831 0.319  C2  A1JCK 1  
A1JCK C3  C2  C 0 1 N N N N N N 27.585 2.350  16.679 2.412  -0.277 0.071  C3  A1JCK 2  
A1JCK C5  C3  C 0 1 Y N N N N N 29.892 1.523  16.268 0.054  -0.395 0.358  C5  A1JCK 3  
A1JCK C6  C4  C 0 1 Y N N N N N 30.121 1.002  17.523 -1.028 -1.207 0.104  C6  A1JCK 4  
A1JCK C10 C5  C 0 1 Y N N N N N 33.941 -0.452 18.544 -4.811 0.529  -0.258 C10 A1JCK 5  
A1JCK C11 C6  C 0 1 Y N N N N N 33.732 0.088  17.307 -3.740 1.331  -0.007 C11 A1JCK 6  
A1JCK C12 C7  C 0 1 Y N N N N N 32.457 0.594  16.941 -2.461 0.764  0.119  C12 A1JCK 7  
A1JCK C13 C8  C 0 1 Y N N N N N 32.183 1.132  15.664 -1.334 1.564  0.378  C13 A1JCK 8  
A1JCK C14 C9  C 0 1 Y N N N N N 30.933 1.580  15.346 -0.108 0.989  0.494  C14 A1JCK 9  
A1JCK C7  C10 C 0 1 Y N N N N N 31.404 0.525  17.888 -2.306 -0.638 -0.020 C7  A1JCK 10 
A1JCK C8  C11 C 0 1 Y N N N N N 31.669 -0.041 19.158 -3.435 -1.434 -0.280 C8  A1JCK 11 
A1JCK C9  C12 C 0 1 Y N N N N N 32.914 -0.517 19.466 -4.659 -0.849 -0.395 C9  A1JCK 12 
A1JCK N4  N1  N 0 1 N N N N N N 28.670 2.144  15.900 1.327  -0.959 0.488  N4  A1JCK 13 
A1JCK O15 O1  O 0 1 N N N N N N 27.458 1.892  17.805 2.279  0.783  -0.503 O15 A1JCK 14 
A1JCK S1  S1  S 0 1 N N N N N N 25.560 4.018  17.404 5.031  0.309  -0.355 S1  A1JCK 15 
A1JCK H2B H1  H 0 1 N N N N N N 25.818 2.567  15.468 3.950  -0.947 1.391  H2B A1JCK 16 
A1JCK H2A H2  H 0 1 N N N N N N 26.946 3.963  15.405 3.887  -1.801 -0.169 H2A A1JCK 17 
A1JCK H6  H3  H 0 1 N N N N N N 29.312 0.957  18.237 -0.895 -2.274 0.001  H6  A1JCK 18 
A1JCK H10 H4  H 0 1 N N N N N N 34.918 -0.832 18.804 -5.793 0.968  -0.354 H10 A1JCK 19 
A1JCK H11 H5  H 0 1 N N N N N N 34.546 0.131  16.599 -3.874 2.398  0.096  H11 A1JCK 20 
A1JCK H13 H6  H 0 1 N N N N N N 32.973 1.190  14.929 -1.442 2.633  0.486  H13 A1JCK 21 
A1JCK H14 H7  H 0 1 N N N N N N 30.749 1.986  14.362 0.754  1.609  0.693  H14 A1JCK 22 
A1JCK H8  H8  H 0 1 N N N N N N 30.879 -0.098 19.892 -3.332 -2.503 -0.388 H8  A1JCK 23 
A1JCK H9  H9  H 0 1 N N N N N N 33.096 -0.948 20.439 -5.525 -1.463 -0.594 H9  A1JCK 24 
A1JCK H4  H10 H 0 1 N N N N N N 28.604 2.466  14.956 1.430  -1.841 0.879  H4  A1JCK 25 
A1JCK H1  H11 H 0 1 N N N N N N 25.994 3.388  18.455 6.194  -0.303 -0.067 H1  A1JCK 26 
# 
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 
A1JCK S1  C2  SING N N 1  
A1JCK C2  C3  SING N N 2  
A1JCK C3  N4  SING N N 3  
A1JCK N4  C5  SING N N 4  
A1JCK C5  C6  DOUB Y N 5  
A1JCK C6  C7  SING Y N 6  
A1JCK C7  C8  DOUB Y N 7  
A1JCK C8  C9  SING Y N 8  
A1JCK C9  C10 DOUB Y N 9  
A1JCK C10 C11 SING Y N 10 
A1JCK C11 C12 DOUB Y N 11 
A1JCK C12 C13 SING Y N 12 
A1JCK C13 C14 DOUB Y N 13 
A1JCK C3  O15 DOUB N N 14 
A1JCK C14 C5  SING Y N 15 
A1JCK C12 C7  SING Y N 16 
A1JCK C2  H2B SING N N 17 
A1JCK C2  H2A SING N N 18 
A1JCK C6  H6  SING N N 19 
A1JCK C10 H10 SING N N 20 
A1JCK C11 H11 SING N N 21 
A1JCK C13 H13 SING N N 22 
A1JCK C14 H14 SING N N 23 
A1JCK C8  H8  SING N N 24 
A1JCK C9  H9  SING N N 25 
A1JCK N4  H4  SING N N 26 
A1JCK S1  H1  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 
A1JCK InChI            InChI                1.06  "InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)" 
A1JCK InChIKey         InChI                1.06  SGMHGVVTMOGJMX-UHFFFAOYSA-N                                                           
A1JCK SMILES_CANONICAL CACTVS               3.385 "SCC(=O)Nc1ccc2ccccc2c1"                                                              
A1JCK SMILES           CACTVS               3.385 "SCC(=O)Nc1ccc2ccccc2c1"                                                              
A1JCK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)NC(=O)CS"                                                            
A1JCK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)NC(=O)CS"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JCK 
_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        "~{N}-naphthalen-2-yl-2-sulfanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JCK "Create component" 2025-05-07 PDBE 
A1JCK "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JCK 
_pdbx_chem_comp_synonyms.name         SGMHGVVTMOGJMX-UHFFFAOYSA-N 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
