data_A1B4Y
# 
_chem_comp.id                                    A1B4Y 
_chem_comp.name                                  "(3S)-N~1~-[6-(methylsulfanyl)quinolin-5-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N4 O2 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                        344.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4Y 
_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        7I6J 
_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 
A1B4Y N1  N1  N 0 1 N N N N N N 26.241 12.519 8.957  0.557  0.453  0.657  N1  A1B4Y 1  
A1B4Y N3  N2  N 0 1 N N N N N N 23.849 13.801 15.075 -5.282 -1.070 -1.680 N3  A1B4Y 2  
A1B4Y C4  C1  C 0 1 Y N N N N N 28.795 10.483 7.100  4.124  0.373  -0.416 C4  A1B4Y 3  
A1B4Y C5  C2  C 0 1 Y N N N N N 30.426 11.822 6.154  4.927  2.523  -0.676 C5  A1B4Y 4  
A1B4Y C6  C3  C 0 1 Y N N N N N 29.854 12.980 6.661  3.703  3.079  -0.312 C6  A1B4Y 5  
A1B4Y C7  C4  C 0 1 Y N N N N N 28.705 12.881 7.396  2.654  2.265  0.011  C7  A1B4Y 6  
A1B4Y C8  C5  C 0 1 Y N N N N N 28.133 11.611 7.647  2.853  0.873  -0.037 C8  A1B4Y 7  
A1B4Y C10 C6  C 0 1 N N N N N N 26.350 12.896 10.259 -0.557 -0.124 0.164  C10 A1B4Y 8  
A1B4Y C13 C7  C 0 1 N N N N N N 23.116 14.872 11.918 -4.193 1.750  0.537  C13 A1B4Y 9  
A1B4Y C15 C8  C 0 1 N N N N N N 24.256 14.660 14.162 -5.255 -0.045 -0.806 C15 A1B4Y 10 
A1B4Y O1  O1  O 0 1 N N N N N N 24.748 15.757 14.455 -6.283 0.340  -0.290 O1  A1B4Y 11 
A1B4Y C14 C9  C 0 1 N N S N N N 24.226 14.171 12.722 -3.947 0.625  -0.471 C14 A1B4Y 12 
A1B4Y C12 C10 C 0 1 N N N N N N 23.124 14.398 10.458 -2.870 2.452  0.853  C12 A1B4Y 13 
A1B4Y C11 C11 C 0 1 N N N N N N 24.511 14.591 9.841  -1.899 1.445  1.479  C11 A1B4Y 14 
A1B4Y C16 C12 C 0 1 N N N N N N 25.594 14.395 12.055 -2.989 -0.402 0.140  C16 A1B4Y 15 
A1B4Y N2  N3  N 0 1 N N N N N N 25.563 13.951 10.658 -1.770 0.291  0.579  N2  A1B4Y 16 
A1B4Y O   O2  O 0 1 N N N N N N 27.155 12.371 11.014 -0.467 -1.019 -0.654 O   A1B4Y 17 
A1B4Y C9  C13 C 0 1 Y N N N N N 26.962 11.398 8.441  1.817  -0.025 0.281  C9  A1B4Y 18 
A1B4Y C1  C14 C 0 1 Y N N N N N 26.517 10.092 8.700  2.059  -1.388 0.219  C1  A1B4Y 19 
A1B4Y S   S1  S 0 1 N N N N N N 25.077 9.911  9.715  0.772  -2.523 0.621  S   A1B4Y 20 
A1B4Y C   C15 C 0 1 N N N N N N 24.910 8.133  9.879  1.569  -4.138 0.399  C   A1B4Y 21 
A1B4Y C3  C16 C 0 1 Y N N N N N 28.299 9.185  7.376  4.328  -1.016 -0.472 C3  A1B4Y 22 
A1B4Y C2  C17 C 0 1 Y N N N N N 27.198 8.996  8.168  3.316  -1.869 -0.155 C2  A1B4Y 23 
A1B4Y N   N4  N 0 1 Y N N N N N 29.934 10.602 6.335  5.110  1.225  -0.720 N   A1B4Y 24 
A1B4Y H9  H1  H 0 1 N N N N N N 25.643 13.038 8.347  0.486  1.202  1.269  H9  A1B4Y 25 
A1B4Y H16 H2  H 0 1 N N N N N N 23.933 14.026 16.046 -6.124 -1.501 -1.896 H16 A1B4Y 26 
A1B4Y H17 H3  H 0 1 N N N N N N 23.457 12.924 14.797 -4.460 -1.378 -2.093 H17 A1B4Y 27 
A1B4Y H6  H4  H 0 1 N N N N N N 31.332 11.919 5.574  5.747  3.178  -0.929 H6  A1B4Y 28 
A1B4Y H7  H5  H 0 1 N N N N N N 30.308 13.943 6.478  3.583  4.152  -0.285 H7  A1B4Y 29 
A1B4Y H8  H6  H 0 1 N N N N N N 28.234 13.772 7.785  1.697  2.679  0.296  H8  A1B4Y 30 
A1B4Y H14 H7  H 0 1 N N N N N N 23.281 15.959 11.946 -4.894 2.470  0.114  H14 A1B4Y 31 
A1B4Y H15 H8  H 0 1 N N N N N N 22.140 14.638 12.369 -4.610 1.332  1.453  H15 A1B4Y 32 
A1B4Y H   H9  H 0 1 N N N N N N 24.018 13.091 12.726 -3.507 1.039  -1.378 H   A1B4Y 33 
A1B4Y H12 H10 H 0 1 N N N N N N 22.388 14.980 9.884  -2.440 2.849  -0.067 H12 A1B4Y 34 
A1B4Y H13 H11 H 0 1 N N N N N N 22.857 13.332 10.422 -3.049 3.268  1.553  H13 A1B4Y 35 
A1B4Y H10 H12 H 0 1 N N N N N N 24.722 15.668 9.767  -0.925 1.914  1.615  H10 A1B4Y 36 
A1B4Y H11 H13 H 0 1 N N N N N N 24.520 14.146 8.835  -2.285 1.117  2.444  H11 A1B4Y 37 
A1B4Y H18 H14 H 0 1 N N N N N N 25.842 15.466 12.089 -3.464 -0.883 0.994  H18 A1B4Y 38 
A1B4Y H19 H15 H 0 1 N N N N N N 26.360 13.824 12.600 -2.735 -1.154 -0.608 H19 A1B4Y 39 
A1B4Y H1  H16 H 0 1 N N N N N N 24.032 7.902  10.501 1.908  -4.237 -0.632 H1  A1B4Y 40 
A1B4Y H3  H17 H 0 1 N N N N N N 24.782 7.683  8.883  2.423  -4.217 1.072  H3  A1B4Y 41 
A1B4Y H2  H18 H 0 1 N N N N N N 25.813 7.722  10.353 0.854  -4.930 0.624  H2  A1B4Y 42 
A1B4Y H5  H19 H 0 1 N N N N N N 28.800 8.327  6.953  5.292  -1.408 -0.763 H5  A1B4Y 43 
A1B4Y H4  H20 H 0 1 N N N N N N 26.855 7.994  8.382  3.486  -2.934 -0.198 H4  A1B4Y 44 
# 
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 
A1B4Y C   S   SING N N 1  
A1B4Y S   C1  SING N N 2  
A1B4Y C1  C2  DOUB Y N 3  
A1B4Y C2  C3  SING Y N 4  
A1B4Y C3  C4  DOUB Y N 5  
A1B4Y C4  N   SING Y N 6  
A1B4Y N   C5  DOUB Y N 7  
A1B4Y C5  C6  SING Y N 8  
A1B4Y C6  C7  DOUB Y N 9  
A1B4Y C7  C8  SING Y N 10 
A1B4Y C4  C8  SING Y N 11 
A1B4Y C8  C9  DOUB Y N 12 
A1B4Y C1  C9  SING Y N 13 
A1B4Y C9  N1  SING N N 14 
A1B4Y N1  C10 SING N N 15 
A1B4Y O   C10 DOUB N N 16 
A1B4Y C10 N2  SING N N 17 
A1B4Y N2  C11 SING N N 18 
A1B4Y C11 C12 SING N N 19 
A1B4Y C12 C13 SING N N 20 
A1B4Y C13 C14 SING N N 21 
A1B4Y C14 C15 SING N N 22 
A1B4Y N3  C15 SING N N 23 
A1B4Y C15 O1  DOUB N N 24 
A1B4Y C16 C14 SING N N 25 
A1B4Y N2  C16 SING N N 26 
A1B4Y N1  H9  SING N N 27 
A1B4Y N3  H16 SING N N 28 
A1B4Y N3  H17 SING N N 29 
A1B4Y C5  H6  SING N N 30 
A1B4Y C6  H7  SING N N 31 
A1B4Y C7  H8  SING N N 32 
A1B4Y C13 H14 SING N N 33 
A1B4Y C13 H15 SING N N 34 
A1B4Y C14 H   SING N N 35 
A1B4Y C12 H12 SING N N 36 
A1B4Y C12 H13 SING N N 37 
A1B4Y C11 H10 SING N N 38 
A1B4Y C11 H11 SING N N 39 
A1B4Y C16 H18 SING N N 40 
A1B4Y C16 H19 SING N N 41 
A1B4Y C   H1  SING N N 42 
A1B4Y C   H3  SING N N 43 
A1B4Y C   H2  SING N N 44 
A1B4Y C3  H5  SING N N 45 
A1B4Y C2  H4  SING N N 46 
# 
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 
A1B4Y SMILES           ACDLabs              14.52   "O=C(Nc1c2cccnc2ccc1SC)N1CCCC(C1)C(N)=O"                                                                                                                 
A1B4Y InChI            InChI                1.06    "InChI=1S/C17H20N4O2S/c1-24-14-7-6-13-12(5-2-8-19-13)15(14)20-17(23)21-9-3-4-11(10-21)16(18)22/h2,5-8,11H,3-4,9-10H2,1H3,(H2,18,22)(H,20,23)/t11-/m0/s1" 
A1B4Y InChIKey         InChI                1.06    CYBVNZOMOMLBBC-NSHDSACASA-N                                                                                                                              
A1B4Y SMILES_CANONICAL CACTVS               3.385   "CSc1ccc2ncccc2c1NC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                            
A1B4Y SMILES           CACTVS               3.385   "CSc1ccc2ncccc2c1NC(=O)N3CCC[CH](C3)C(N)=O"                                                                                                              
A1B4Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc2c(c1NC(=O)N3CCC[C@@H](C3)C(=O)N)cccn2"                                                                                                          
A1B4Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc2c(c1NC(=O)N3CCCC(C3)C(=O)N)cccn2"                                                                                                               
# 
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 
A1B4Y "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[6-(methylsulfanyl)quinolin-5-yl]piperidine-1,3-dicarboxamide"   
A1B4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(6-methylsulfanylquinolin-5-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 
A1B4Y "Create component" 2025-03-24 RCSB 
A1B4Y "Initial release"  2025-04-02 RCSB 
# 
