data_A1ABS
# 
_chem_comp.id                                    A1ABS 
_chem_comp.name                                  "N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 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                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        248.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABS 
_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        7GTT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ABS C10  C1  C 0 1 N N N N N N 22.065 -22.635 -24.425 -1.701 2.634  0.629  C10  A1ABS 1  
A1ABS C13  C2  C 0 1 Y N N N N N 23.251 -25.176 -25.109 -1.635 -0.069 -0.157 C13  A1ABS 2  
A1ABS C15  C3  C 0 1 Y N N N N N 25.437 -26.100 -25.691 -2.702 -2.210 -0.356 C15  A1ABS 3  
A1ABS C17  C4  C 0 1 Y N N N N N 25.266 -24.336 -24.126 -4.024 -0.228 -0.102 C17  A1ABS 4  
A1ABS C01  C5  C 0 1 N N N N N N 20.045 -31.008 -24.158 5.534  -0.068 -0.220 C01  A1ABS 5  
A1ABS C02  C6  C 0 1 N N N N N N 20.844 -30.127 -25.154 4.339  0.876  -0.371 C02  A1ABS 6  
A1ABS C03  C7  C 0 1 N N N N N N 20.308 -28.698 -25.288 3.064  0.122  -0.098 C03  A1ABS 7  
A1ABS C06  C8  C 0 1 N N N N N N 20.877 -26.150 -25.351 0.736  0.080  0.072  C06  A1ABS 8  
A1ABS C09  C9  C 0 1 N N N N N N 21.371 -23.612 -25.412 -0.539 2.145  -0.245 C09  A1ABS 9  
A1ABS C11  C10 C 0 1 N N N N N N 23.044 -23.320 -23.509 -3.004 2.035  0.099  C11  A1ABS 10 
A1ABS C12  C11 C 0 1 Y N N N N N 23.886 -24.296 -24.251 -2.874 0.543  -0.056 C12  A1ABS 11 
A1ABS C14  C12 C 0 1 Y N N N N N 24.060 -26.080 -25.825 -1.551 -1.449 -0.309 C14  A1ABS 12 
A1ABS C16  C13 C 0 1 Y N N N N N 26.052 -25.226 -24.845 -3.938 -1.599 -0.251 C16  A1ABS 13 
A1ABS N05  N1  N 0 1 N N N N N N 21.170 -27.526 -25.241 1.877  0.755  -0.172 N05  A1ABS 14 
A1ABS N08  N2  N 0 1 N N N N N N 21.829 -25.091 -25.276 -0.456 0.684  -0.104 N08  A1ABS 15 
A1ABS O04  O1  O 0 1 N N N N N N 19.103 -28.522 -25.449 3.106  -1.056 0.189  O04  A1ABS 16 
A1ABS S07  S1  S 0 1 N N N N N N 19.280 -25.791 -25.558 0.801  -1.545 0.607  S07  A1ABS 17 
A1ABS H101 H1  H 0 0 N N N N N N 22.604 -21.873 -25.007 -1.544 2.313  1.658  H101 A1ABS 18 
A1ABS H102 H2  H 0 0 N N N N N N 21.292 -22.149 -23.811 -1.757 3.722  0.590  H102 A1ABS 19 
A1ABS H151 H3  H 0 0 N N N N N N 26.024 -26.808 -26.257 -2.637 -3.282 -0.474 H151 A1ABS 20 
A1ABS H171 H4  H 0 0 N N N N N N 25.747 -23.650 -23.445 -4.992 0.244  -0.020 H171 A1ABS 21 
A1ABS H011 H5  H 0 0 N N N N N N 20.490 -32.013 -24.118 5.438  -0.890 -0.930 H011 A1ABS 22 
A1ABS H012 H6  H 0 0 N N N N N N 20.079 -30.553 -23.157 6.456  0.478  -0.418 H012 A1ABS 23 
A1ABS H013 H7  H 0 0 N N N N N N 19.000 -31.083 -24.492 5.557  -0.466 0.795  H013 A1ABS 24 
A1ABS H022 H8  H 0 0 N N N N N N 20.808 -30.604 -26.144 4.435  1.698  0.339  H022 A1ABS 25 
A1ABS H021 H9  H 0 0 N N N N N N 21.887 -30.075 -24.810 4.316  1.274  -1.385 H021 A1ABS 26 
A1ABS H092 H10 H 0 0 N N N N N N 21.587 -23.277 -26.437 -0.725 2.405  -1.287 H092 A1ABS 27 
A1ABS H091 H11 H 0 0 N N N N N N 20.286 -23.569 -25.233 0.392  2.602  0.089  H091 A1ABS 28 
A1ABS H111 H12 H 0 0 N N N N N N 23.695 -22.562 -23.049 -3.811 2.256  0.798  H111 A1ABS 29 
A1ABS H112 H13 H 0 0 N N N N N N 22.488 -23.851 -22.723 -3.236 2.478  -0.870 H112 A1ABS 30 
A1ABS H141 H14 H 0 0 N N N N N N 23.590 -26.780 -26.500 -0.586 -1.925 -0.390 H141 A1ABS 31 
A1ABS H161 H15 H 0 0 N N N N N N 27.127 -25.226 -24.737 -4.838 -2.194 -0.286 H161 A1ABS 32 
A1ABS H051 H16 H 0 0 N N N N N N 22.139 -27.732 -25.107 1.843  1.697  -0.401 H051 A1ABS 33 
# 
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 
A1ABS C14 C15  DOUB Y N 1  
A1ABS C14 C13  SING Y N 2  
A1ABS C15 C16  SING Y N 3  
A1ABS S07 C06  DOUB N N 4  
A1ABS O04 C03  DOUB N N 5  
A1ABS C09 N08  SING N N 6  
A1ABS C09 C10  SING N N 7  
A1ABS C06 N08  SING N N 8  
A1ABS C06 N05  SING N N 9  
A1ABS C03 N05  SING N N 10 
A1ABS C03 C02  SING N N 11 
A1ABS N08 C13  SING N N 12 
A1ABS C02 C01  SING N N 13 
A1ABS C13 C12  DOUB Y N 14 
A1ABS C16 C17  DOUB Y N 15 
A1ABS C10 C11  SING N N 16 
A1ABS C12 C17  SING Y N 17 
A1ABS C12 C11  SING N N 18 
A1ABS C10 H101 SING N N 19 
A1ABS C10 H102 SING N N 20 
A1ABS C15 H151 SING N N 21 
A1ABS C17 H171 SING N N 22 
A1ABS C01 H011 SING N N 23 
A1ABS C01 H012 SING N N 24 
A1ABS C01 H013 SING N N 25 
A1ABS C02 H022 SING N N 26 
A1ABS C02 H021 SING N N 27 
A1ABS C09 H092 SING N N 28 
A1ABS C09 H091 SING N N 29 
A1ABS C11 H111 SING N N 30 
A1ABS C11 H112 SING N N 31 
A1ABS C14 H141 SING N N 32 
A1ABS C16 H161 SING N N 33 
A1ABS N05 H051 SING N N 34 
# 
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 
A1ABS SMILES           ACDLabs              12.01 "CCC(=O)NC(=S)N1CCCc2ccccc21"                                                                               
A1ABS InChI            InChI                1.06  "InChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17)" 
A1ABS InChIKey         InChI                1.06  JIWDKCWXODYTFV-UHFFFAOYSA-N                                                                                 
A1ABS SMILES_CANONICAL CACTVS               3.385 "CCC(=O)NC(=S)N1CCCc2ccccc12"                                                                               
A1ABS SMILES           CACTVS               3.385 "CCC(=O)NC(=S)N1CCCc2ccccc12"                                                                               
A1ABS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)NC(=S)N1CCCc2c1cccc2"                                                                               
A1ABS SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)NC(=S)N1CCCc2c1cccc2"                                                                               
# 
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 
A1ABS "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide"        
A1ABS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3,4-dihydro-2~{H}-quinolin-1-ylcarbothioyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABS "Create component" 2024-01-04 RCSB 
A1ABS "Initial release"  2024-01-24 RCSB 
# 
