data_A1B48
# 
_chem_comp.id                                    A1B48 
_chem_comp.name                                  "(3S)-N~1~-[2-(methylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 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                        348.463 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B48 
_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        7I6S 
_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 
A1B48 N1  N1  N 0 1 N N N N N N 25.860 12.711 8.798  -0.010 0.814  -0.013 N1  A1B48 1  
A1B48 N3  N2  N 0 1 N N N N N N 23.920 13.719 15.111 -5.537 -2.532 0.288  N3  A1B48 2  
A1B48 C4  C1  C 0 1 Y N N N N N 27.750 12.192 7.376  1.582  -1.008 -0.116 C4  A1B48 3  
A1B48 C5  C2  C 0 1 Y N N N N N 26.660 11.762 8.122  1.312  0.348  -0.029 C5  A1B48 4  
A1B48 C6  C3  C 0 1 N N N N N N 26.056 13.020 10.110 -1.021 -0.036 0.254  C6  A1B48 5  
A1B48 C7  C4  C 0 1 N N N N N N 24.227 14.733 9.879  -2.592 1.826  0.010  C7  A1B48 6  
A1B48 C8  C5  C 0 1 N N N N N N 22.867 14.635 10.557 -3.685 1.871  -1.062 C8  A1B48 7  
A1B48 C10 C6  C 0 1 N N S N N N 24.046 14.231 12.758 -4.473 -0.404 -0.387 C10 A1B48 8  
A1B48 C13 C7  C 0 1 N N N N N N 29.755 11.699 5.948  3.174  -2.912 -0.214 C13 A1B48 9  
A1B48 C15 C8  C 0 1 N N N N N N 30.491 9.283  5.919  5.544  -2.362 0.274  C15 A1B48 10 
A1B48 O1  O1  O 0 1 N N N N N N 24.671 15.765 14.506 -6.748 -0.677 0.178  O1  A1B48 11 
A1B48 C11 C9  C 0 1 N N N N N N 24.222 14.650 14.208 -5.668 -1.213 0.047  C11 A1B48 12 
A1B48 C9  C10 C 0 1 N N N N N N 22.977 15.066 12.033 -4.890 1.055  -0.591 C9  A1B48 13 
A1B48 C12 C11 C 0 1 N N N N N N 25.386 14.381 12.036 -3.389 -0.474 0.694  C12 A1B48 14 
A1B48 N2  N3  N 0 1 N N N N N N 25.245 13.986 10.632 -2.287 0.422  0.317  N2  A1B48 15 
A1B48 O   O2  O 0 1 N N N N N N 26.930 12.500 10.778 -0.791 -1.215 0.438  O   A1B48 16 
A1B48 C1  C12 C 0 1 Y N N N N N 26.421 10.383 8.241  2.385  1.242  0.043  C1  A1B48 17 
A1B48 S   S1  S 0 1 N N N N N N 24.985 9.908  9.129  2.077  2.973  0.158  S   A1B48 18 
A1B48 C   C13 C 0 1 N N N N N N 25.122 8.105  9.170  3.746  3.681  0.223  C   A1B48 19 
A1B48 C3  C14 C 0 1 Y N N N N N 28.576 11.249 6.773  2.911  -1.433 -0.124 C3  A1B48 20 
A1B48 C14 C15 C 0 1 N N N N N N 30.435 10.595 5.153  4.618  -3.175 -0.638 C14 A1B48 21 
A1B48 C16 C16 C 0 1 N N N N N N 29.121 8.791  6.361  5.375  -0.883 -0.062 C16 A1B48 22 
A1B48 C2  C17 C 0 1 Y N N N N N 28.266 9.877  6.965  3.917  -0.499 -0.049 C2  A1B48 23 
A1B48 N   N4  N 0 1 Y N N N N N 27.212 9.465  7.683  3.626  0.795  0.025  N   A1B48 24 
A1B48 H5  H1  H 0 1 N N N N N N 25.127 13.170 8.297  -0.197 1.749  -0.191 H5  A1B48 25 
A1B48 H12 H2  H 0 1 N N N N N N 24.053 13.905 16.085 -4.673 -2.961 0.183  H12 A1B48 26 
A1B48 H13 H3  H 0 1 N N N N N N 23.560 12.834 14.816 -6.306 -3.053 0.567  H13 A1B48 27 
A1B48 H4  H4  H 0 1 N N N N N N 27.954 13.247 7.265  0.777  -1.725 -0.171 H4  A1B48 28 
A1B48 H6  H5  H 0 1 N N N N N N 24.525 15.790 9.822  -1.695 2.322  -0.361 H6  A1B48 29 
A1B48 H7  H6  H 0 1 N N N N N N 24.154 14.317 8.863  -2.943 2.331  0.910  H7  A1B48 30 
A1B48 H8  H7  H 0 1 N N N N N N 22.154 15.293 10.038 -3.988 2.904  -1.230 H8  A1B48 31 
A1B48 H9  H8  H 0 1 N N N N N N 22.510 13.596 10.507 -3.300 1.449  -1.991 H9  A1B48 32 
A1B48 H   H9  H 0 1 N N N N N N 23.745 13.173 12.728 -4.082 -0.804 -1.322 H   A1B48 33 
A1B48 H17 H10 H 0 1 N N N N N N 29.405 12.465 5.240  2.996  -3.369 0.759  H17 A1B48 34 
A1B48 H16 H11 H 0 1 N N N N N N 30.500 12.140 6.627  2.499  -3.353 -0.947 H16 A1B48 35 
A1B48 H21 H12 H 0 1 N N N N N N 30.945 8.519  5.271  5.277  -2.535 1.317  H21 A1B48 36 
A1B48 H20 H13 H 0 1 N N N N N N 31.117 9.426  6.812  6.579  -2.661 0.107  H20 A1B48 37 
A1B48 H10 H14 H 0 1 N N N N N N 23.254 16.129 12.080 -5.259 1.462  0.351  H10 A1B48 38 
A1B48 H11 H15 H 0 1 N N N N N N 22.005 14.918 12.527 -5.679 1.105  -1.341 H11 A1B48 39 
A1B48 H14 H16 H 0 1 N N N N N N 25.713 15.430 12.088 -3.806 -0.159 1.651  H14 A1B48 40 
A1B48 H15 H17 H 0 1 N N N N N N 26.136 13.739 12.522 -3.020 -1.496 0.775  H15 A1B48 41 
A1B48 H1  H18 H 0 1 N N N N N N 24.262 7.684  9.711  4.272  3.290  1.094  H1  A1B48 42 
A1B48 H3  H19 H 0 1 N N N N N N 25.135 7.715  8.142  4.291  3.411  -0.682 H3  A1B48 43 
A1B48 H2  H20 H 0 1 N N N N N N 26.053 7.820  9.682  3.678  4.766  0.296  H2  A1B48 44 
A1B48 H19 H21 H 0 1 N N N N N N 29.876 10.436 4.219  4.843  -4.237 -0.537 H19 A1B48 45 
A1B48 H18 H22 H 0 1 N N N N N N 31.462 10.911 4.916  4.759  -2.866 -1.674 H18 A1B48 46 
A1B48 H23 H23 H 0 1 N N N N N N 28.598 8.381  5.485  5.911  -0.283 0.674  H23 A1B48 47 
A1B48 H22 H24 H 0 1 N N N N N N 29.259 7.998  7.110  5.788  -0.690 -1.053 H22 A1B48 48 
# 
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 
A1B48 C   S   SING N N 1  
A1B48 S   C1  SING N N 2  
A1B48 C1  N   DOUB Y N 3  
A1B48 N   C2  SING Y N 4  
A1B48 C2  C3  DOUB Y N 5  
A1B48 C3  C4  SING Y N 6  
A1B48 C4  C5  DOUB Y N 7  
A1B48 C1  C5  SING Y N 8  
A1B48 C5  N1  SING N N 9  
A1B48 N1  C6  SING N N 10 
A1B48 O   C6  DOUB N N 11 
A1B48 C6  N2  SING N N 12 
A1B48 N2  C7  SING N N 13 
A1B48 C7  C8  SING N N 14 
A1B48 C8  C9  SING N N 15 
A1B48 C9  C10 SING N N 16 
A1B48 C10 C11 SING N N 17 
A1B48 N3  C11 SING N N 18 
A1B48 C11 O1  DOUB N N 19 
A1B48 C12 C10 SING N N 20 
A1B48 N2  C12 SING N N 21 
A1B48 C13 C3  SING N N 22 
A1B48 C14 C13 SING N N 23 
A1B48 C15 C14 SING N N 24 
A1B48 C16 C15 SING N N 25 
A1B48 C2  C16 SING N N 26 
A1B48 N1  H5  SING N N 27 
A1B48 N3  H12 SING N N 28 
A1B48 N3  H13 SING N N 29 
A1B48 C4  H4  SING N N 30 
A1B48 C7  H6  SING N N 31 
A1B48 C7  H7  SING N N 32 
A1B48 C8  H8  SING N N 33 
A1B48 C8  H9  SING N N 34 
A1B48 C10 H   SING N N 35 
A1B48 C13 H17 SING N N 36 
A1B48 C13 H16 SING N N 37 
A1B48 C15 H21 SING N N 38 
A1B48 C15 H20 SING N N 39 
A1B48 C9  H10 SING N N 40 
A1B48 C9  H11 SING N N 41 
A1B48 C12 H14 SING N N 42 
A1B48 C12 H15 SING N N 43 
A1B48 C   H1  SING N N 44 
A1B48 C   H3  SING N N 45 
A1B48 C   H2  SING N N 46 
A1B48 C14 H19 SING N N 47 
A1B48 C14 H18 SING N N 48 
A1B48 C16 H23 SING N N 49 
A1B48 C16 H22 SING N N 50 
# 
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 
A1B48 SMILES           ACDLabs              14.52   "O=C(Nc1cc2CCCCc2nc1SC)N1CCCC(C1)C(N)=O"                                                                                                           
A1B48 InChI            InChI                1.06    "InChI=1S/C17H24N4O2S/c1-24-16-14(9-11-5-2-3-7-13(11)19-16)20-17(23)21-8-4-6-12(10-21)15(18)22/h9,12H,2-8,10H2,1H3,(H2,18,22)(H,20,23)/t12-/m0/s1" 
A1B48 InChIKey         InChI                1.06    CTFZKMLNMWYZII-LBPRGKRZSA-N                                                                                                                        
A1B48 SMILES_CANONICAL CACTVS               3.385   "CSc1nc2CCCCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                      
A1B48 SMILES           CACTVS               3.385   "CSc1nc2CCCCc2cc1NC(=O)N3CCC[CH](C3)C(N)=O"                                                                                                        
A1B48 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cc2c(n1)CCCC2)NC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                  
A1B48 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cc2c(n1)CCCC2)NC(=O)N3CCCC(C3)C(=O)N"                                                                                                       
# 
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 
A1B48 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(methylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-yl]piperidine-1,3-dicarboxamide"   
A1B48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinolin-3-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 
A1B48 "Create component" 2025-03-24 RCSB 
A1B48 "Initial release"  2025-04-02 RCSB 
# 
