data_A1B3M
# 
_chem_comp.id                                    A1B3M 
_chem_comp.name                                  "(3S)-1-[(3R)-thiolane-3-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        242.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3M 
_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        7I55 
_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 
A1B3M N1  N1  N 0 1 N N N N N N 8.892  15.490 21.836 0.396  0.063  -0.340 N1  A1B3M 1  
A1B3M C4  C1  C 0 1 N N N N N N 9.844  16.287 22.611 0.300  1.527  -0.405 C4  A1B3M 2  
A1B3M C5  C2  C 0 1 N N N N N N 8.178  14.512 22.411 -0.691 -0.686 -0.068 C5  A1B3M 3  
A1B3M C6  C3  C 0 1 N N S N N N 8.377  14.274 23.889 -1.996 -0.019 0.284  C6  A1B3M 4  
A1B3M C7  C4  C 0 1 N N N N N N 9.605  13.395 24.248 -2.848 -0.970 1.126  C7  A1B3M 5  
A1B3M C8  C5  C 0 1 N N N N N N 9.211  11.939 24.046 -4.355 -0.746 0.923  C8  A1B3M 6  
A1B3M C10 C6  C 0 1 N N N N N N 8.810  15.893 20.435 1.699  -0.571 -0.585 C10 A1B3M 7  
A1B3M O1  O1  O 0 1 N N N N N N 7.360  13.872 21.789 -0.619 -1.896 -0.106 O1  A1B3M 8  
A1B3M C9  C7  C 0 1 N N N N N N 7.155  13.505 24.506 -2.768 0.333  -1.015 C9  A1B3M 9  
A1B3M S   S1  S 0 1 N N N N N N 7.604  11.763 24.617 -4.471 0.562  -0.357 S   A1B3M 10 
A1B3M C3  C8  C 0 1 N N N N N N 11.236 16.194 22.022 1.348  2.132  0.534  C3  A1B3M 11 
A1B3M C2  C9  C 0 1 N N N N N N 11.230 16.627 20.564 2.729  1.577  0.177  C2  A1B3M 12 
A1B3M C1  C10 C 0 1 N N S N N N 10.194 15.805 19.778 2.735  0.053  0.356  C1  A1B3M 13 
A1B3M C   C11 C 0 1 N N N N N N 10.123 16.225 18.318 4.105  -0.486 0.034  C   A1B3M 14 
A1B3M O   O2  O 0 1 N N N N N N 9.771  17.350 17.976 4.244  -1.293 -0.861 O   A1B3M 15 
A1B3M N   N2  N 0 1 N N N N N N 10.453 15.278 17.452 5.175  -0.071 0.740  N   A1B3M 16 
A1B3M H8  H1  H 0 1 N N N N N N 9.866  15.915 23.646 0.487  1.861  -1.425 H8  A1B3M 17 
A1B3M H9  H2  H 0 1 N N N N N N 9.521  17.338 22.606 -0.697 1.842  -0.095 H9  A1B3M 18 
A1B3M H1  H3  H 0 1 N N N N N N 8.474  15.242 24.402 -1.800 0.893  0.848  H1  A1B3M 19 
A1B3M H11 H4  H 0 1 N N N N N N 10.451 13.648 23.592 -2.603 -1.997 0.854  H11 A1B3M 20 
A1B3M H10 H5  H 0 1 N N N N N N 9.891  13.563 25.297 -2.608 -0.820 2.179  H10 A1B3M 21 
A1B3M H13 H6  H 0 1 N N N N N N 9.262  11.680 22.978 -4.830 -1.662 0.572  H13 A1B3M 22 
A1B3M H12 H7  H 0 1 N N N N N N 9.887  11.284 24.615 -4.817 -0.410 1.851  H12 A1B3M 23 
A1B3M H17 H8  H 0 1 N N N N N N 8.113  15.227 19.905 1.627  -1.641 -0.391 H17 A1B3M 24 
A1B3M H16 H9  H 0 1 N N N N N N 8.444  16.929 20.375 1.997  -0.407 -1.620 H16 A1B3M 25 
A1B3M H15 H10 H 0 1 N N N N N N 6.273  13.624 23.860 -2.391 1.254  -1.459 H15 A1B3M 26 
A1B3M H14 H11 H 0 1 N N N N N N 6.932  13.899 25.508 -2.730 -0.490 -1.730 H14 A1B3M 27 
A1B3M H7  H12 H 0 1 N N N N N N 11.588 15.154 22.089 1.353  3.217  0.424  H7  A1B3M 28 
A1B3M H6  H13 H 0 1 N N N N N N 11.914 16.848 22.591 1.107  1.872  1.565  H6  A1B3M 29 
A1B3M H5  H14 H 0 1 N N N N N N 12.228 16.465 20.131 2.959  1.816  -0.862 H5  A1B3M 30 
A1B3M H4  H15 H 0 1 N N N N N N 10.972 17.694 20.502 3.480  2.024  0.828  H4  A1B3M 31 
A1B3M H   H16 H 0 1 N N N N N N 10.512 14.752 19.810 2.480  -0.193 1.387  H   A1B3M 32 
A1B3M H2  H17 H 0 1 N N N N N N 10.421 15.465 16.470 5.064  0.574  1.456  H2  A1B3M 33 
A1B3M H3  H18 H 0 1 N N N N N N 10.734 14.376 17.780 6.057  -0.418 0.533  H3  A1B3M 34 
# 
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 
A1B3M N   C   SING N N 1  
A1B3M O   C   DOUB N N 2  
A1B3M C   C1  SING N N 3  
A1B3M C1  C2  SING N N 4  
A1B3M C2  C3  SING N N 5  
A1B3M C3  C4  SING N N 6  
A1B3M C4  N1  SING N N 7  
A1B3M N1  C5  SING N N 8  
A1B3M C5  O1  DOUB N N 9  
A1B3M C6  C5  SING N N 10 
A1B3M C6  C7  SING N N 11 
A1B3M C7  C8  SING N N 12 
A1B3M C8  S   SING N N 13 
A1B3M S   C9  SING N N 14 
A1B3M C9  C6  SING N N 15 
A1B3M C10 N1  SING N N 16 
A1B3M C1  C10 SING N N 17 
A1B3M C4  H8  SING N N 18 
A1B3M C4  H9  SING N N 19 
A1B3M C6  H1  SING N N 20 
A1B3M C7  H11 SING N N 21 
A1B3M C7  H10 SING N N 22 
A1B3M C8  H13 SING N N 23 
A1B3M C8  H12 SING N N 24 
A1B3M C10 H17 SING N N 25 
A1B3M C10 H16 SING N N 26 
A1B3M C9  H15 SING N N 27 
A1B3M C9  H14 SING N N 28 
A1B3M C3  H7  SING N N 29 
A1B3M C3  H6  SING N N 30 
A1B3M C2  H5  SING N N 31 
A1B3M C2  H4  SING N N 32 
A1B3M C1  H   SING N N 33 
A1B3M N   H2  SING N N 34 
A1B3M N   H3  SING N N 35 
# 
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 
A1B3M SMILES           ACDLabs              14.52   "O=C(N1CC(CCC1)C(N)=O)C1CCSC1"                                                                         
A1B3M InChI            InChI                1.06    "InChI=1S/C11H18N2O2S/c12-10(14)8-2-1-4-13(6-8)11(15)9-3-5-16-7-9/h8-9H,1-7H2,(H2,12,14)/t8-,9-/m0/s1" 
A1B3M InChIKey         InChI                1.06    FOWCZQMGYPBKOB-IUCAKERBSA-N                                                                            
A1B3M SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCSC2"                                                                
A1B3M SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCSC2"                                                                   
A1B3M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)[C@@H]2CCSC2)C(=O)N"                                                             
A1B3M SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)C2CCSC2)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 
A1B3M "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3R)-thiolane-3-carbonyl]piperidine-3-carboxamide"        
A1B3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3~{S})-thiolan-3-yl]carbonylpiperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3M "Create component" 2025-03-21 RCSB 
A1B3M "Initial release"  2025-04-02 RCSB 
# 
