data_A1B4S
# 
_chem_comp.id                                    A1B4S 
_chem_comp.name                                  "(3S)-N~1~-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        362.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4S 
_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        7I6D 
_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 
A1B4S N1  N1  N 0 1 N N N N N N 10.008 13.818 22.428 2.584  0.439  -0.418 N1  A1B4S 1  
A1B4S N3  N2  N 0 1 N N N N N N 6.459  8.442  26.731 -5.013 -0.660 -0.062 N3  A1B4S 2  
A1B4S C4  C1  C 0 1 Y N N N N N 7.061  10.758 26.477 -2.660 -1.200 -0.084 C4  A1B4S 3  
A1B4S C5  C2  C 0 1 Y N N N N N 7.765  11.731 25.782 -1.337 -0.802 -0.099 C5  A1B4S 4  
A1B4S C6  C3  C 0 1 Y N N N N N 8.717  11.388 24.824 -1.017 0.547  -0.095 C6  A1B4S 5  
A1B4S C7  C4  C 0 1 N N N N N N 9.207  12.808 22.877 1.286  0.086  -0.498 C7  A1B4S 6  
A1B4S C8  C5  C 0 1 N N N N N N 11.077 14.467 23.202 2.966  1.798  -0.008 C8  A1B4S 7  
A1B4S C10 C6  C 0 1 N N N N N N 12.335 14.736 21.032 5.127  0.815  0.763  C10 A1B4S 8  
A1B4S C13 C7  C 0 1 N N N N N N 9.877  14.319 21.058 3.644  -0.529 -0.732 C13 A1B4S 9  
A1B4S C15 C8  C 0 1 N N N N N N 5.840  9.971  28.511 -4.280 -2.890 0.738  C15 A1B4S 10 
A1B4S O2  O1  O 0 1 N N N N N N 4.814  7.847  28.138 -6.503 -2.256 0.296  O2  A1B4S 11 
A1B4S C16 C9  C 0 1 N N N N N N 5.678  8.651  27.812 -5.340 -1.912 0.308  C16 A1B4S 12 
A1B4S C3  C10 C 0 1 Y N N N N N 7.294  9.410  26.177 -3.674 -0.251 -0.073 C3  A1B4S 13 
A1B4S C2  C11 C 0 1 Y N N N N N 8.266  9.045  25.244 -3.360 1.101  -0.073 C2  A1B4S 14 
A1B4S C14 C12 C 0 1 N N N N N N 6.065  11.121 27.550 -3.007 -2.667 -0.085 C14 A1B4S 15 
A1B4S C1  C13 C 0 1 Y N N N N N 8.982  10.031 24.566 -2.033 1.503  -0.084 C1  A1B4S 16 
A1B4S S   S1  S 0 1 N N N N N N 10.263 9.651  23.407 -1.631 3.219  -0.083 S   A1B4S 17 
A1B4S C   C14 C 0 1 N N N N N N 10.120 7.876  23.180 -3.258 4.020  -0.066 C   A1B4S 18 
A1B4S N   N3  N 0 1 N N N N N N 9.427  12.399 24.151 0.327  0.950  -0.110 N   A1B4S 19 
A1B4S O   O2  O 0 1 N N N N N N 8.330  12.329 22.175 0.979  -1.012 -0.921 O   A1B4S 20 
A1B4S C11 C15 C 0 1 N N S N N N 11.174 14.056 20.284 4.618  -0.594 0.448  C11 A1B4S 21 
A1B4S C12 C16 C 0 1 N N N N N N 11.059 14.552 18.852 5.782  -1.479 0.085  C12 A1B4S 22 
A1B4S O1  O3  O 0 1 N N N N N N 10.806 15.732 18.601 6.908  -1.028 0.079  O1  A1B4S 23 
A1B4S N2  N4  N 0 1 N N N N N N 11.189 13.643 17.911 5.572  -2.772 -0.232 N2  A1B4S 24 
A1B4S C9  C17 C 0 1 N N N N N N 12.414 14.286 22.508 3.950  1.701  1.162  C9  A1B4S 25 
A1B4S H21 H1  H 0 1 N N N N N N 6.437  7.539  26.302 -5.709 -0.039 -0.326 H21 A1B4S 26 
A1B4S H5  H2  H 0 1 N N N N N N 7.572  12.773 25.987 -0.550 -1.542 -0.110 H5  A1B4S 27 
A1B4S H8  H3  H 0 1 N N N N N N 10.858 15.541 23.293 3.442  2.311  -0.844 H8  A1B4S 28 
A1B4S H7  H4  H 0 1 N N N N N N 11.124 14.016 24.204 2.079  2.348  0.304  H7  A1B4S 29 
A1B4S H11 H5  H 0 1 N N N N N N 12.188 15.826 21.000 5.839  0.769  1.587  H11 A1B4S 30 
A1B4S H12 H6  H 0 1 N N N N N N 13.280 14.478 20.531 5.617  1.230  -0.118 H12 A1B4S 31 
A1B4S H15 H7  H 0 1 N N N N N N 9.679  15.401 21.082 3.204  -1.512 -0.897 H15 A1B4S 32 
A1B4S H16 H8  H 0 1 N N N N N N 9.043  13.804 20.559 4.174  -0.211 -1.630 H16 A1B4S 33 
A1B4S H19 H9  H 0 1 N N N N N N 6.704  9.906  29.189 -4.064 -2.747 1.797  H19 A1B4S 34 
A1B4S H20 H10 H 0 1 N N N N N N 4.930  10.174 29.095 -4.637 -3.906 0.575  H20 A1B4S 35 
A1B4S H4  H11 H 0 1 N N N N N N 8.463  8.001  25.048 -4.149 1.839  -0.065 H4  A1B4S 36 
A1B4S H17 H12 H 0 1 N N N N N N 6.445  11.987 28.112 -3.172 -3.001 -1.109 H17 A1B4S 37 
A1B4S H18 H13 H 0 1 N N N N N N 5.108  11.383 27.075 -2.186 -3.234 0.354  H18 A1B4S 38 
A1B4S H2  H14 H 0 1 N N N N N N 10.884 7.534  22.466 -3.130 5.102  -0.064 H2  A1B4S 39 
A1B4S H1  H15 H 0 1 N N N N N N 10.268 7.370  24.145 -3.819 3.721  -0.952 H1  A1B4S 40 
A1B4S H3  H16 H 0 1 N N N N N N 9.120  7.636  22.790 -3.803 3.717  0.828  H3  A1B4S 41 
A1B4S H6  H17 H 0 1 N N N N N N 10.158 12.856 24.657 0.566  1.851  0.160  H6  A1B4S 42 
A1B4S H   H18 H 0 1 N N N N N N 11.358 12.972 20.268 4.110  -1.000 1.322  H   A1B4S 43 
A1B4S H14 H19 H 0 1 N N N N N N 11.082 13.899 16.950 4.672  -3.132 -0.227 H14 A1B4S 44 
A1B4S H13 H20 H 0 1 N N N N N N 11.395 12.696 18.156 6.321  -3.342 -0.466 H13 A1B4S 45 
A1B4S H9  H21 H 0 1 N N N N N N 13.174 14.888 23.028 4.315  2.697  1.413  H9  A1B4S 46 
A1B4S H10 H22 H 0 1 N N N N N N 12.699 13.224 22.546 3.445  1.270  2.027  H10 A1B4S 47 
# 
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 
A1B4S C   S   SING N N 1  
A1B4S S   C1  SING N N 2  
A1B4S C1  C2  DOUB Y N 3  
A1B4S C2  C3  SING Y N 4  
A1B4S C3  C4  DOUB Y N 5  
A1B4S C5  C4  SING Y N 6  
A1B4S C6  C5  DOUB Y N 7  
A1B4S C1  C6  SING Y N 8  
A1B4S N   C6  SING N N 9  
A1B4S C7  N   SING N N 10 
A1B4S O   C7  DOUB N N 11 
A1B4S N1  C7  SING N N 12 
A1B4S N1  C8  SING N N 13 
A1B4S C8  C9  SING N N 14 
A1B4S C9  C10 SING N N 15 
A1B4S C10 C11 SING N N 16 
A1B4S C12 C11 SING N N 17 
A1B4S N2  C12 SING N N 18 
A1B4S O1  C12 DOUB N N 19 
A1B4S C11 C13 SING N N 20 
A1B4S C13 N1  SING N N 21 
A1B4S C4  C14 SING N N 22 
A1B4S C14 C15 SING N N 23 
A1B4S C15 C16 SING N N 24 
A1B4S C16 O2  DOUB N N 25 
A1B4S N3  C16 SING N N 26 
A1B4S C3  N3  SING N N 27 
A1B4S N3  H21 SING N N 28 
A1B4S C5  H5  SING N N 29 
A1B4S C8  H8  SING N N 30 
A1B4S C8  H7  SING N N 31 
A1B4S C10 H11 SING N N 32 
A1B4S C10 H12 SING N N 33 
A1B4S C13 H15 SING N N 34 
A1B4S C13 H16 SING N N 35 
A1B4S C15 H19 SING N N 36 
A1B4S C15 H20 SING N N 37 
A1B4S C2  H4  SING N N 38 
A1B4S C14 H17 SING N N 39 
A1B4S C14 H18 SING N N 40 
A1B4S C   H2  SING N N 41 
A1B4S C   H1  SING N N 42 
A1B4S C   H3  SING N N 43 
A1B4S N   H6  SING N N 44 
A1B4S C11 H   SING N N 45 
A1B4S N2  H14 SING N N 46 
A1B4S N2  H13 SING N N 47 
A1B4S C9  H9  SING N N 48 
A1B4S C9  H10 SING N N 49 
# 
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 
A1B4S SMILES           ACDLabs              14.52   "O=C(Nc1cc2CCC(=O)Nc2cc1SC)N1CCCC(C1)C(N)=O"                                                                                                                    
A1B4S InChI            InChI                1.06    "InChI=1S/C17H22N4O3S/c1-25-14-8-12-10(4-5-15(22)19-12)7-13(14)20-17(24)21-6-2-3-11(9-21)16(18)23/h7-8,11H,2-6,9H2,1H3,(H2,18,23)(H,19,22)(H,20,24)/t11-/m0/s1" 
A1B4S InChIKey         InChI                1.06    HCSAFLQJXYLSLY-NSHDSACASA-N                                                                                                                                     
A1B4S SMILES_CANONICAL CACTVS               3.385   "CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                               
A1B4S SMILES           CACTVS               3.385   "CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[CH](C3)C(N)=O"                                                                                                                 
A1B4S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cc2c(cc1NC(=O)N3CCC[C@@H](C3)C(=O)N)CCC(=O)N2"                                                                                                             
A1B4S SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cc2c(cc1NC(=O)N3CCCC(C3)C(=O)N)CCC(=O)N2"                                                                                                                  
# 
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 
A1B4S "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]piperidine-1,3-dicarboxamide"             
A1B4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(7-methylsulfanyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B4S "Create component" 2025-03-24 RCSB 
A1B4S "Initial release"  2025-04-02 RCSB 
# 
