data_A1B55
# 
_chem_comp.id                                    A1B55 
_chem_comp.name                                  "(3S)-N~1~-[2-methoxy-6-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 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                        351.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B55 
_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        7I7S 
_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 
A1B55 N1  N1  N 0 1 N N N N N N 25.329 13.740 10.596 2.190  0.999  0.021  N1  A1B55 1  
A1B55 C4  C1  C 0 1 Y N N N N N 28.448 10.536 6.969  -3.746 0.496  0.043  C4  A1B55 2  
A1B55 C5  C2  C 0 1 Y N N N N N 28.178 9.200  7.230  -4.063 1.840  -0.020 C5  A1B55 3  
A1B55 C6  C3  C 0 1 Y N N N N N 27.129 8.834  8.068  -3.068 2.782  -0.200 C6  A1B55 4  
A1B55 C7  C4  C 0 1 Y N N N N N 26.336 9.812  8.658  -1.744 2.384  -0.319 C7  A1B55 5  
A1B55 C8  C5  C 0 1 N N N N N N 24.790 8.243  9.628  -1.175 4.681  -0.553 C8  A1B55 6  
A1B55 C10 C6  C 0 1 N N N N N N 26.112 12.706 10.172 0.902  1.361  0.182  C10 A1B55 7  
A1B55 C13 C7  C 0 1 N N N N N N 23.047 14.890 11.877 4.661  -0.221 0.656  C13 A1B55 8  
A1B55 C15 C8  C 0 1 N N N N N N 24.202 14.545 14.102 3.925  -2.306 -0.467 C15 A1B55 9  
A1B55 O2  O1  O 0 1 N N N N N N 24.641 15.670 14.363 5.110  -2.485 -0.652 O2  A1B55 10 
A1B55 N2  N2  N 0 1 N N N N N N 23.825 13.685 15.038 3.030  -3.210 -0.913 N2  A1B55 11 
A1B55 C14 C9  C 0 1 N N S N N N 24.075 14.062 12.667 3.454  -1.074 0.261  C14 A1B55 12 
A1B55 C12 C10 C 0 1 N N N N N N 22.962 14.415 10.418 4.185  1.014  1.425  C12 A1B55 13 
A1B55 C11 C11 C 0 1 N N N N N N 24.336 14.439 9.767  3.275  1.853  0.522  C11 A1B55 14 
A1B55 C16 C12 C 0 1 N N N N N N 25.430 14.231 11.970 2.535  -0.259 -0.655 C16 A1B55 15 
A1B55 O1  O2  O 0 1 N N N N N N 27.009 12.261 10.869 0.625  2.351  0.832  O1  A1B55 16 
A1B55 N   N3  N 0 1 N N N N N N 25.789 12.177 8.971  -0.080 0.626  -0.377 N   A1B55 17 
A1B55 C9  C13 C 0 1 Y N N N N N 26.603 11.160 8.398  -1.418 1.033  -0.257 C9  A1B55 18 
A1B55 O   O3  O 0 1 N N N N N N 25.283 9.582  9.509  -0.767 3.312  -0.498 O   A1B55 19 
A1B55 C3  C14 C 0 1 Y N N N N N 27.665 11.524 7.557  -2.424 0.087  -0.070 C3  A1B55 20 
A1B55 S   S1  S 0 1 N N N N N N 28.036 13.236 7.269  -2.020 -1.626 0.010  S   A1B55 21 
A1B55 C2  C15 C 0 1 N N N N N N 26.777 13.727 6.066  -3.636 -2.417 0.241  C2  A1B55 22 
A1B55 C1  C16 C 0 1 N N N N N N 25.548 14.472 6.535  -3.454 -3.933 0.331  C1  A1B55 23 
A1B55 C   C17 C 0 1 N N N N N N 24.529 14.671 5.426  -4.818 -4.599 0.526  C   A1B55 24 
A1B55 H8  H1  H 0 1 N N N N N N 29.262 10.807 6.313  -4.527 -0.236 0.184  H8  A1B55 25 
A1B55 H9  H2  H 0 1 N N N N N N 28.790 8.434  6.777  -5.092 2.155  0.072  H9  A1B55 26 
A1B55 H10 H3  H 0 1 N N N N N N 26.931 7.790  8.260  -3.321 3.831  -0.249 H10 A1B55 27 
A1B55 H12 H4  H 0 1 N N N N N N 23.953 8.222  10.341 -0.300 5.315  -0.698 H12 A1B55 28 
A1B55 H13 H5  H 0 1 N N N N N N 24.443 7.891  8.645  -1.867 4.820  -1.383 H13 A1B55 29 
A1B55 H11 H6  H 0 1 N N N N N N 25.596 7.587  9.989  -1.669 4.951  0.381  H11 A1B55 30 
A1B55 H19 H7  H 0 1 N N N N N N 23.348 15.948 11.894 5.328  -0.807 1.288  H19 A1B55 31 
A1B55 H20 H8  H 0 1 N N N N N N 22.059 14.782 12.349 5.194  0.093  -0.241 H20 A1B55 32 
A1B55 H21 H9  H 0 1 N N N N N N 23.890 13.937 16.004 3.333  -4.003 -1.382 H21 A1B55 33 
A1B55 H22 H10 H 0 1 N N N N N N 23.476 12.785 14.778 2.082  -3.067 -0.765 H22 A1B55 34 
A1B55 H   H11 H 0 1 N N N N N N 23.782 13.002 12.655 2.907  -1.368 1.157  H   A1B55 35 
A1B55 H17 H12 H 0 1 N N N N N N 22.286 15.080 9.860  3.631  0.701  2.310  H17 A1B55 36 
A1B55 H18 H13 H 0 1 N N N N N N 22.569 13.388 10.394 5.048  1.609  1.727  H18 A1B55 37 
A1B55 H15 H14 H 0 1 N N N N N N 24.652 15.484 9.634  3.852  2.242  -0.317 H15 A1B55 38 
A1B55 H16 H15 H 0 1 N N N N N N 24.277 13.946 8.786  2.855  2.680  1.094  H16 A1B55 39 
A1B55 H23 H16 H 0 1 N N N N N N 25.709 15.295 11.961 1.627  -0.825 -0.859 H23 A1B55 40 
A1B55 H24 H17 H 0 1 N N N N N N 26.196 13.656 12.511 3.051  -0.042 -1.590 H24 A1B55 41 
A1B55 H14 H18 H 0 1 N N N N N N 24.977 12.500 8.485  0.138  -0.186 -0.862 H14 A1B55 42 
A1B55 H7  H19 H 0 1 N N N N N N 26.426 12.806 5.577  -4.092 -2.050 1.161  H7  A1B55 43 
A1B55 H6  H20 H 0 1 N N N N N N 27.276 14.368 5.325  -4.281 -2.177 -0.604 H6  A1B55 44 
A1B55 H4  H21 H 0 1 N N N N N N 25.856 15.458 6.912  -2.999 -4.299 -0.589 H4  A1B55 45 
A1B55 H5  H22 H 0 1 N N N N N N 25.077 13.899 7.348  -2.809 -4.172 1.176  H5  A1B55 46 
A1B55 H1  H23 H 0 1 N N N N N N 23.659 15.216 5.820  -4.688 -5.680 0.590  H1  A1B55 47 
A1B55 H3  H24 H 0 1 N N N N N N 24.985 15.250 4.609  -5.273 -4.233 1.446  H3  A1B55 48 
A1B55 H2  H25 H 0 1 N N N N N N 24.206 13.691 5.045  -5.463 -4.360 -0.319 H2  A1B55 49 
# 
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 
A1B55 C   C1  SING N N 1  
A1B55 C1  C2  SING N N 2  
A1B55 C2  S   SING N N 3  
A1B55 S   C3  SING N N 4  
A1B55 C3  C4  DOUB Y N 5  
A1B55 C4  C5  SING Y N 6  
A1B55 C5  C6  DOUB Y N 7  
A1B55 C6  C7  SING Y N 8  
A1B55 O   C7  SING N N 9  
A1B55 C8  O   SING N N 10 
A1B55 C7  C9  DOUB Y N 11 
A1B55 C3  C9  SING Y N 12 
A1B55 C9  N   SING N N 13 
A1B55 N   C10 SING N N 14 
A1B55 O1  C10 DOUB N N 15 
A1B55 C10 N1  SING N N 16 
A1B55 N1  C11 SING N N 17 
A1B55 C11 C12 SING N N 18 
A1B55 C12 C13 SING N N 19 
A1B55 C13 C14 SING N N 20 
A1B55 C14 C15 SING N N 21 
A1B55 N2  C15 SING N N 22 
A1B55 C15 O2  DOUB N N 23 
A1B55 C16 C14 SING N N 24 
A1B55 N1  C16 SING N N 25 
A1B55 C4  H8  SING N N 26 
A1B55 C5  H9  SING N N 27 
A1B55 C6  H10 SING N N 28 
A1B55 C8  H12 SING N N 29 
A1B55 C8  H13 SING N N 30 
A1B55 C8  H11 SING N N 31 
A1B55 C13 H19 SING N N 32 
A1B55 C13 H20 SING N N 33 
A1B55 N2  H21 SING N N 34 
A1B55 N2  H22 SING N N 35 
A1B55 C14 H   SING N N 36 
A1B55 C12 H17 SING N N 37 
A1B55 C12 H18 SING N N 38 
A1B55 C11 H15 SING N N 39 
A1B55 C11 H16 SING N N 40 
A1B55 C16 H23 SING N N 41 
A1B55 C16 H24 SING N N 42 
A1B55 N   H14 SING N N 43 
A1B55 C2  H7  SING N N 44 
A1B55 C2  H6  SING N N 45 
A1B55 C1  H4  SING N N 46 
A1B55 C1  H5  SING N N 47 
A1B55 C   H1  SING N N 48 
A1B55 C   H3  SING N N 49 
A1B55 C   H2  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 
A1B55 SMILES           ACDLabs              14.52   "O=C(Nc1c(OC)cccc1SCCC)N1CCCC(C1)C(N)=O"                                                                                                                  
A1B55 InChI            InChI                1.06    "InChI=1S/C17H25N3O3S/c1-3-10-24-14-8-4-7-13(23-2)15(14)19-17(22)20-9-5-6-12(11-20)16(18)21/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H2,18,21)(H,19,22)/t12-/m0/s1" 
A1B55 InChIKey         InChI                1.06    HVGDXHLIMOIPFU-LBPRGKRZSA-N                                                                                                                               
A1B55 SMILES_CANONICAL CACTVS               3.385   "CCCSc1cccc(OC)c1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                             
A1B55 SMILES           CACTVS               3.385   "CCCSc1cccc(OC)c1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                               
A1B55 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCSc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)OC"                                                                                                             
A1B55 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCSc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)OC"                                                                                                                  
# 
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 
A1B55 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-methoxy-6-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide"    
A1B55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxy-6-propylsulfanyl-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 
A1B55 "Create component" 2025-03-24 RCSB 
A1B55 "Initial release"  2025-04-02 RCSB 
# 
