data_A1B2V
# 
_chem_comp.id                                    A1B2V 
_chem_comp.name                                  "(3S)-1-[(thietan-3-yl)acetyl]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                     A1B2V 
_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        7I4H 
_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 
A1B2V N1  N1  N 0 1 N N N N N N 8.784  15.542 21.563 0.674  0.407  -0.612 N1  A1B2V 1  
A1B2V C4  C1  C 0 1 N N N N N N 9.778  16.109 22.482 0.850  1.865  -0.565 C4  A1B2V 2  
A1B2V C5  C2  C 0 1 N N N N N N 8.088  14.457 21.920 -0.558 -0.138 -0.562 C5  A1B2V 3  
A1B2V C6  C3  C 0 1 N N N N N N 8.437  13.820 23.239 -1.771 0.751  -0.456 C6  A1B2V 4  
A1B2V C7  C4  C 0 1 N N N N N N 8.011  12.352 23.171 -3.033 -0.113 -0.416 C7  A1B2V 5  
A1B2V C8  C5  C 0 1 N N N N N N 8.092  11.423 24.355 -4.325 0.709  -0.431 C8  A1B2V 6  
A1B2V C10 C6  C 0 1 N N N N N N 8.751  16.245 20.291 1.865  -0.445 -0.721 C10 A1B2V 7  
A1B2V O1  O1  O 0 1 N N N N N N 7.168  14.019 21.275 -0.690 -1.342 -0.601 O1  A1B2V 8  
A1B2V C9  C7  C 0 1 N N N N N N 9.038  11.732 22.295 -3.374 -0.616 0.989  C9  A1B2V 9  
A1B2V S   S1  S 0 1 N N N N N N 9.700  10.670 23.737 -5.140 -0.561 0.576  S   A1B2V 10 
A1B2V C3  C8  C 0 1 N N N N N N 11.180 16.096 21.849 1.830  2.207  0.562  C3  A1B2V 11 
A1B2V C2  C9  C 0 1 N N N N N N 11.215 16.636 20.427 3.129  1.423  0.358  C2  A1B2V 12 
A1B2V C1  C10 C 0 1 N N S N N N 10.075 16.034 19.582 2.836  -0.083 0.407  C1  A1B2V 13 
A1B2V C   C11 C 0 1 N N N N N N 10.090 16.469 18.122 4.122  -0.850 0.239  C   A1B2V 14 
A1B2V O   O2  O 0 1 N N N N N N 9.709  17.532 17.764 4.253  -1.617 -0.692 O   A1B2V 15 
A1B2V N   N2  N 0 1 N N N N N N 10.618 15.512 17.329 5.126  -0.685 1.123  N   A1B2V 16 
A1B2V H8  H1  H 0 1 N N N N N N 9.795  15.514 23.407 1.250  2.216  -1.516 H8  A1B2V 17 
A1B2V H7  H2  H 0 1 N N N N N N 9.499  17.146 22.719 -0.111 2.343  -0.375 H7  A1B2V 18 
A1B2V H10 H3  H 0 1 N N N N N N 9.521  13.888 23.413 -1.708 1.345  0.456  H10 A1B2V 19 
A1B2V H9  H4  H 0 1 N N N N N N 7.902  14.329 24.054 -1.812 1.414  -1.320 H9  A1B2V 20 
A1B2V H11 H5  H 0 1 N N N N N N 7.018  12.277 22.704 -3.021 -0.905 -1.164 H11 A1B2V 21 
A1B2V H12 H6  H 0 1 N N N N N N 8.191  11.944 25.319 -4.230 1.666  0.081  H12 A1B2V 22 
A1B2V H13 H7  H 0 1 N N N N N N 7.261  10.705 24.410 -4.757 0.809  -1.427 H13 A1B2V 23 
A1B2V H17 H8  H 0 1 N N N N N N 7.933  15.850 19.671 1.575  -1.492 -0.631 H17 A1B2V 24 
A1B2V H16 H9  H 0 1 N N N N N N 8.592  17.319 20.466 2.345  -0.281 -1.686 H16 A1B2V 25 
A1B2V H14 H10 H 0 1 N N N N N N 9.773  12.448 21.898 -3.010 -1.625 1.182  H14 A1B2V 26 
A1B2V H15 H11 H 0 1 N N N N N N 8.617  11.142 21.467 -3.095 0.086  1.775  H15 A1B2V 27 
A1B2V H6  H12 H 0 1 N N N N N N 11.545 15.058 21.835 2.044  3.276  0.546  H6  A1B2V 28 
A1B2V H5  H13 H 0 1 N N N N N N 11.847 16.711 22.470 1.389  1.939  1.521  H5  A1B2V 29 
A1B2V H4  H14 H 0 1 N N N N N N 12.180 16.377 19.967 3.556  1.674  -0.612 H4  A1B2V 30 
A1B2V H3  H15 H 0 1 N N N N N N 11.104 17.730 20.454 3.837  1.683  1.145  H3  A1B2V 31 
A1B2V H   H16 H 0 1 N N N N N N 10.248 14.948 19.576 2.384  -0.335 1.366  H   A1B2V 32 
A1B2V H1  H17 H 0 1 N N N N N N 10.714 15.673 16.347 5.021  -0.072 1.867  H1  A1B2V 33 
A1B2V H2  H18 H 0 1 N N N N N N 10.913 14.642 17.724 5.953  -1.180 1.014  H2  A1B2V 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 
A1B2V N   C   SING N N 1  
A1B2V O   C   DOUB N N 2  
A1B2V C   C1  SING N N 3  
A1B2V C1  C2  SING N N 4  
A1B2V C2  C3  SING N N 5  
A1B2V C3  C4  SING N N 6  
A1B2V C4  N1  SING N N 7  
A1B2V N1  C5  SING N N 8  
A1B2V C5  O1  DOUB N N 9  
A1B2V C6  C5  SING N N 10 
A1B2V C7  C6  SING N N 11 
A1B2V C7  C8  SING N N 12 
A1B2V C8  S   SING N N 13 
A1B2V S   C9  SING N N 14 
A1B2V C9  C7  SING N N 15 
A1B2V C10 N1  SING N N 16 
A1B2V C1  C10 SING N N 17 
A1B2V C4  H8  SING N N 18 
A1B2V C4  H7  SING N N 19 
A1B2V C6  H10 SING N N 20 
A1B2V C6  H9  SING N N 21 
A1B2V C7  H11 SING N N 22 
A1B2V C8  H12 SING N N 23 
A1B2V C8  H13 SING N N 24 
A1B2V C10 H17 SING N N 25 
A1B2V C10 H16 SING N N 26 
A1B2V C9  H14 SING N N 27 
A1B2V C9  H15 SING N N 28 
A1B2V C3  H6  SING N N 29 
A1B2V C3  H5  SING N N 30 
A1B2V C2  H4  SING N N 31 
A1B2V C2  H3  SING N N 32 
A1B2V C1  H   SING N N 33 
A1B2V N   H1  SING N N 34 
A1B2V N   H2  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 
A1B2V SMILES           ACDLabs              14.52   "O=C(CC1CSC1)N1CC(CCC1)C(N)=O"                                                                      
A1B2V InChI            InChI                1.06    "InChI=1S/C11H18N2O2S/c12-11(15)9-2-1-3-13(5-9)10(14)4-8-6-16-7-8/h8-9H,1-7H2,(H2,12,15)/t9-/m0/s1" 
A1B2V InChIKey         InChI                1.06    BKTQIMHCVRWPFO-VIFPVBQESA-N                                                                         
A1B2V SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)CC2CSC2"                                                                  
A1B2V SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)CC2CSC2"                                                                   
A1B2V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)C(=O)CC2CSC2)C(=O)N"                                                               
A1B2V SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)C(=O)CC2CSC2)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 
A1B2V "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(thietan-3-yl)acetyl]piperidine-3-carboxamide"        
A1B2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(thietan-3-yl)ethanoyl]piperidine-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 
A1B2V "Create component" 2025-03-21 RCSB 
A1B2V "Initial release"  2025-04-02 RCSB 
# 
