data_A1B42
# 
_chem_comp.id                                    A1B42 
_chem_comp.name                                  "(3S)-N~1~-[2-(methylsulfanyl)-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 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                        376.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B42 
_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        7I6M 
_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 
A1B42 N1  N1  N 0 1 N N N N N N 26.337 12.419 8.916  0.392  1.251  0.063  N1  A1B42 1  
A1B42 N3  N2  N 0 1 N N N N N N 23.863 13.706 15.023 5.175  -3.043 -0.251 N3  A1B42 2  
A1B42 C4  C1  C 0 1 Y N N N N N 28.664 10.215 7.003  -2.882 -0.437 0.128  C4  A1B42 3  
A1B42 C5  C2  C 0 1 N N N N N N 30.158 9.159  5.263  -2.592 -2.943 0.400  C5  A1B42 4  
A1B42 C6  C3  C 0 1 N N N N N N 31.412 9.635  4.510  -3.490 -4.123 -0.033 C6  A1B42 5  
A1B42 C7  C4  C 0 1 N N N N N N 31.712 11.055 5.002  -4.905 -3.535 0.176  C7  A1B42 6  
A1B42 C8  C5  C 0 1 N N N N N N 30.800 11.259 6.188  -4.706 -2.039 0.068  C8  A1B42 7  
A1B42 C10 C6  C 0 1 Y N N N N N 26.990 11.264 8.420  -0.995 1.047  0.061  C10 A1B42 8  
A1B42 C13 C7  C 0 1 N N N N N N 23.092 14.266 10.419 4.162  1.645  1.030  C13 A1B42 9  
A1B42 C15 C8  C 0 1 N N S N N N 24.233 14.073 12.664 4.520  -0.745 0.386  C15 A1B42 10 
A1B42 C17 C9  C 0 1 N N N N N N 25.581 14.310 11.967 3.469  -0.618 -0.721 C17 A1B42 11 
A1B42 O2  O1  O 0 1 N N N N N N 24.761 15.676 14.375 6.714  -1.452 -0.118 O2  A1B42 12 
A1B42 C16 C10 C 0 1 N N N N N N 24.288 14.568 14.099 5.549  -1.771 -0.012 C16 A1B42 13 
A1B42 C14 C11 C 0 1 N N N N N N 23.133 14.785 11.863 5.202  0.609  0.594  C14 A1B42 14 
A1B42 C12 C12 C 0 1 N N N N N N 24.460 14.392 9.756  3.108  1.798  -0.070 C12 A1B42 15 
A1B42 N2  N3  N 0 1 N N N N N N 25.529 13.815 10.589 2.549  0.475  -0.378 N2  A1B42 16 
A1B42 C11 C13 C 0 1 N N N N N N 26.377 12.793 10.222 1.218  0.267  -0.346 C11 A1B42 17 
A1B42 O1  O2  O 0 1 N N N N N N 27.102 12.231 11.023 0.762  -0.808 -0.685 O1  A1B42 18 
A1B42 C1  C14 C 0 1 Y N N N N N 26.501 9.993  8.772  -1.861 2.138  -0.009 C1  A1B42 19 
A1B42 S   S1  S 0 1 N N N N N N 25.104 9.867  9.853  -1.214 3.775  -0.096 S   A1B42 20 
A1B42 C   C15 C 0 1 N N N N N N 24.858 8.089  10.002 -2.707 4.802  -0.169 C   A1B42 21 
A1B42 C9  C16 C 0 1 Y N N N N N 28.074 11.362 7.536  -1.508 -0.238 0.130  C9  A1B42 22 
A1B42 C3  C17 C 0 1 Y N N N N N 28.169 8.971  7.364  -3.742 0.651  0.057  C3  A1B42 23 
A1B42 C2  C18 C 0 1 Y N N N N N 27.099 8.858  8.236  -3.234 1.934  -0.011 C2  A1B42 24 
A1B42 N   N4  N 0 1 N N N N N N 29.819 10.293 6.146  -3.402 -1.737 0.191  N   A1B42 25 
A1B42 O   O3  O 0 1 N N N N N N 30.942 12.080 7.086  -5.593 -1.231 -0.107 O   A1B42 26 
A1B42 H13 H1  H 0 1 N N N N N N 25.822 12.987 8.274  0.757  2.101  0.354  H13 A1B42 27 
A1B42 H20 H2  H 0 1 N N N N N N 23.919 13.944 15.993 4.243  -3.299 -0.166 H20 A1B42 28 
A1B42 H21 H3  H 0 1 N N N N N N 23.488 12.821 14.746 5.837  -3.704 -0.507 H21 A1B42 29 
A1B42 H6  H4  H 0 1 N N N N N N 30.375 8.256  5.852  -2.324 -3.039 1.452  H6  A1B42 30 
A1B42 H7  H5  H 0 1 N N N N N N 29.337 8.950  4.562  -1.693 -2.907 -0.216 H7  A1B42 31 
A1B42 H8  H6  H 0 1 N N N N N N 32.261 8.971  4.730  -3.324 -4.376 -1.080 H8  A1B42 32 
A1B42 H9  H7  H 0 1 N N N N N N 31.223 9.642  3.426  -3.329 -4.990 0.607  H9  A1B42 33 
A1B42 H10 H8  H 0 1 N N N N N N 32.766 11.145 5.305  -5.583 -3.887 -0.601 H10 A1B42 34 
A1B42 H11 H9  H 0 1 N N N N N N 31.493 11.791 4.215  -5.285 -3.798 1.163  H11 A1B42 35 
A1B42 H16 H10 H 0 1 N N N N N N 22.359 14.853 9.846  3.682  1.312  1.950  H16 A1B42 36 
A1B42 H17 H11 H 0 1 N N N N N N 22.791 13.208 10.425 4.653  2.603  1.201  H17 A1B42 37 
A1B42 H   H12 H 0 1 N N N N N N 24.023 12.993 12.668 4.036  -1.055 1.312  H   A1B42 38 
A1B42 H22 H13 H 0 1 N N N N N N 25.802 15.388 11.958 3.961  -0.397 -1.669 H22 A1B42 39 
A1B42 H23 H14 H 0 1 N N N N N N 26.373 13.778 12.515 2.914  -1.552 -0.807 H23 A1B42 40 
A1B42 H18 H15 H 0 1 N N N N N N 23.336 15.866 11.853 5.664  0.930  -0.340 H18 A1B42 41 
A1B42 H19 H16 H 0 1 N N N N N N 22.160 14.599 12.341 5.967  0.516  1.364  H19 A1B42 42 
A1B42 H14 H17 H 0 1 N N N N N N 24.677 15.457 9.587  2.313  2.459  0.275  H14 A1B42 43 
A1B42 H15 H18 H 0 1 N N N N N N 24.437 13.865 8.791  3.570  2.219  -0.964 H15 A1B42 44 
A1B42 H2  H19 H 0 1 N N N N N N 24.001 7.891  10.662 -3.306 4.635  0.726  H2  A1B42 45 
A1B42 H3  H20 H 0 1 N N N N N N 24.661 7.662  9.008  -2.423 5.852  -0.226 H3  A1B42 46 
A1B42 H1  H21 H 0 1 N N N N N N 25.762 7.628  10.427 -3.289 4.534  -1.051 H1  A1B42 47 
A1B42 H12 H22 H 0 1 N N N N N N 28.456 12.335 7.265  -0.840 -1.085 0.185  H12 A1B42 48 
A1B42 H5  H23 H 0 1 N N N N N N 28.624 8.079  6.960  -4.811 0.494  0.055  H5  A1B42 49 
A1B42 H4  H24 H 0 1 N N N N N N 26.726 7.880  8.502  -3.905 2.778  -0.065 H4  A1B42 50 
# 
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 
A1B42 C   S   SING N N 1  
A1B42 S   C1  SING N N 2  
A1B42 C1  C2  SING Y N 3  
A1B42 C2  C3  DOUB Y N 4  
A1B42 C3  C4  SING Y N 5  
A1B42 N   C4  SING N N 6  
A1B42 N   C5  SING N N 7  
A1B42 C5  C6  SING N N 8  
A1B42 C6  C7  SING N N 9  
A1B42 C7  C8  SING N N 10 
A1B42 C8  N   SING N N 11 
A1B42 O   C8  DOUB N N 12 
A1B42 C4  C9  DOUB Y N 13 
A1B42 C9  C10 SING Y N 14 
A1B42 C1  C10 DOUB Y N 15 
A1B42 C10 N1  SING N N 16 
A1B42 N1  C11 SING N N 17 
A1B42 O1  C11 DOUB N N 18 
A1B42 C11 N2  SING N N 19 
A1B42 N2  C12 SING N N 20 
A1B42 C12 C13 SING N N 21 
A1B42 C13 C14 SING N N 22 
A1B42 C14 C15 SING N N 23 
A1B42 C15 C16 SING N N 24 
A1B42 N3  C16 SING N N 25 
A1B42 C16 O2  DOUB N N 26 
A1B42 C17 C15 SING N N 27 
A1B42 N2  C17 SING N N 28 
A1B42 N1  H13 SING N N 29 
A1B42 N3  H20 SING N N 30 
A1B42 N3  H21 SING N N 31 
A1B42 C5  H6  SING N N 32 
A1B42 C5  H7  SING N N 33 
A1B42 C6  H8  SING N N 34 
A1B42 C6  H9  SING N N 35 
A1B42 C7  H10 SING N N 36 
A1B42 C7  H11 SING N N 37 
A1B42 C13 H16 SING N N 38 
A1B42 C13 H17 SING N N 39 
A1B42 C15 H   SING N N 40 
A1B42 C17 H22 SING N N 41 
A1B42 C17 H23 SING N N 42 
A1B42 C14 H18 SING N N 43 
A1B42 C14 H19 SING N N 44 
A1B42 C12 H14 SING N N 45 
A1B42 C12 H15 SING N N 46 
A1B42 C   H2  SING N N 47 
A1B42 C   H3  SING N N 48 
A1B42 C   H1  SING N N 49 
A1B42 C9  H12 SING N N 50 
A1B42 C3  H5  SING N N 51 
A1B42 C2  H4  SING N N 52 
# 
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 
A1B42 SMILES           ACDLabs              14.52   "O=C(Nc1cc(ccc1SC)N1CCCC1=O)N1CCCC(C1)C(N)=O"                                                                                                                     
A1B42 InChI            InChI                1.06    "InChI=1S/C18H24N4O3S/c1-26-15-7-6-13(22-9-3-5-16(22)23)10-14(15)20-18(25)21-8-2-4-12(11-21)17(19)24/h6-7,10,12H,2-5,8-9,11H2,1H3,(H2,19,24)(H,20,25)/t12-/m0/s1" 
A1B42 InChIKey         InChI                1.06    BFTJLJDSJHXUFC-LBPRGKRZSA-N                                                                                                                                       
A1B42 SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)N3CCCC3=O"                                                                                                                
A1B42 SMILES           CACTVS               3.385   "CSc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)N3CCCC3=O"                                                                                                                  
A1B42 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)N3CCCC3=O"                                                                                                                
A1B42 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)N3CCCC3=O"                                                                                                                     
# 
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 
A1B42 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(methylsulfanyl)-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide"             
A1B42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[2-methylsulfanyl-5-(2-oxidanylidenepyrrolidin-1-yl)phenyl]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 
A1B42 "Create component" 2025-03-24 RCSB 
A1B42 "Initial release"  2025-04-02 RCSB 
# 
