data_A1B27
# 
_chem_comp.id                                    A1B27 
_chem_comp.name                                  "(3S)-1-{(1R,2S)-2-[(methylsulfanyl)methyl]cyclopropane-1-carbonyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 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                        256.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B27 
_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        7I4R 
_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 
A1B27 N1  N1  N 0 1 N N N N N N 11.320 14.720 18.102 5.188  1.478  -0.809 N1  A1B27 1  
A1B27 C4  C1  C 0 1 N N S N N N 8.192  13.857 24.495 -1.332 -1.529 -0.066 C4  A1B27 2  
A1B27 C5  C2  C 0 1 N N N N N N 8.438  13.829 22.992 -0.359 -0.417 0.229  C5  A1B27 3  
A1B27 C6  C3  C 0 1 N N N N N N 10.450 15.254 23.313 1.451  -2.065 0.240  C6  A1B27 4  
A1B27 C7  C4  C 0 1 N N N N N N 11.805 15.115 22.648 2.577  -2.086 -0.798 C7  A1B27 5  
A1B27 C8  C5  C 0 1 N N N N N N 11.751 15.694 21.238 3.647  -1.065 -0.405 C8  A1B27 6  
A1B27 C10 C6  C 0 1 N N N N N N 10.671 15.483 18.977 4.096  1.345  -0.029 C10 A1B27 7  
A1B27 O1  O1  O 0 1 N N N N N N 10.095 16.529 18.665 3.969  2.037  0.959  O1  A1B27 8  
A1B27 C9  C7  C 0 1 N N S N N N 10.665 14.991 20.413 3.034  0.337  -0.385 C9  A1B27 9  
A1B27 C11 C8  C 0 1 N N N N N N 9.303  15.134 21.104 1.913  0.386  0.658  C11 A1B27 10 
A1B27 N   N2  N 0 1 N N N N N N 9.373  14.668 22.494 0.953  -0.689 0.371  N   A1B27 11 
A1B27 O   O2  O 0 1 N N N N N N 7.735  13.169 22.255 -0.758 0.724  0.339  O   A1B27 12 
A1B27 C3  C9  C 0 1 N N N N N N 7.030  13.061 25.037 -2.329 -1.906 1.032  C3  A1B27 13 
A1B27 C2  C10 C 0 1 N N R N N N 8.426  12.608 25.322 -2.809 -1.156 -0.213 C2  A1B27 14 
A1B27 C1  C11 C 0 1 N N N N N N 8.887  11.271 24.757 -3.185 0.318  -0.050 C1  A1B27 15 
A1B27 S   S1  S 0 1 N N N N N N 10.644 11.114 24.377 -4.949 0.535  -0.411 S   A1B27 16 
A1B27 C   C12 C 0 1 N N N N N N 10.670 9.548  23.505 -5.199 2.315  -0.168 C   A1B27 17 
A1B27 H17 H1  H 0 1 N N N N N N 11.358 14.985 17.139 5.871  2.127  -0.580 H17 A1B27 18 
A1B27 H16 H2  H 0 1 N N N N N N 11.770 13.881 18.408 5.291  0.922  -1.597 H16 A1B27 19 
A1B27 H1  H3  H 0 1 N N N N N N 8.400  14.813 24.997 -0.950 -2.332 -0.696 H1  A1B27 20 
A1B27 H10 H4  H 0 1 N N N N N N 10.238 16.322 23.468 0.640  -2.717 -0.086 H10 A1B27 21 
A1B27 H11 H5  H 0 1 N N N N N N 10.477 14.741 24.285 1.833  -2.410 1.201  H11 A1B27 22 
A1B27 H12 H6  H 0 1 N N N N N N 12.558 15.658 23.237 3.019  -3.081 -0.835 H12 A1B27 23 
A1B27 H13 H7  H 0 1 N N N N N N 12.078 14.051 22.595 2.173  -1.830 -1.778 H13 A1B27 24 
A1B27 H14 H8  H 0 1 N N N N N N 11.524 16.769 21.296 4.033  -1.307 0.586  H14 A1B27 25 
A1B27 H15 H9  H 0 1 N N N N N N 12.726 15.551 20.750 4.461  -1.095 -1.129 H15 A1B27 26 
A1B27 H2  H10 H 0 1 N N N N N N 10.911 13.919 20.395 2.627  0.570  -1.369 H2  A1B27 27 
A1B27 H18 H11 H 0 1 N N N N N N 9.002  16.192 21.093 2.334  0.243  1.654  H18 A1B27 28 
A1B27 H19 H12 H 0 1 N N N N N N 8.558  14.535 20.560 1.410  1.351  0.609  H19 A1B27 29 
A1B27 H9  H13 H 0 1 N N N N N N 6.395  12.482 24.351 -2.603 -2.957 1.124  H9  A1B27 30 
A1B27 H8  H14 H 0 1 N N N N N N 6.412  13.475 25.847 -2.281 -1.349 1.968  H8  A1B27 31 
A1B27 H   H15 H 0 1 N N N N N N 8.770  12.804 26.348 -3.398 -1.714 -0.941 H   A1B27 32 
A1B27 H7  H16 H 0 1 N N N N N N 8.328  11.091 23.827 -2.982 0.633  0.974  H7  A1B27 33 
A1B27 H6  H17 H 0 1 N N N N N N 8.634  10.493 25.493 -2.595 0.922  -0.739 H6  A1B27 34 
A1B27 H4  H18 H 0 1 N N N N N N 11.701 9.313  23.203 -4.946 2.581  0.859  H4  A1B27 35 
A1B27 H3  H19 H 0 1 N N N N N N 10.292 8.754  24.166 -4.559 2.869  -0.854 H3  A1B27 36 
A1B27 H5  H20 H 0 1 N N N N N N 10.033 9.616  22.611 -6.242 2.566  -0.361 H5  A1B27 37 
# 
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 
A1B27 C   S   SING N N 1  
A1B27 S   C1  SING N N 2  
A1B27 C1  C2  SING N N 3  
A1B27 C2  C3  SING N N 4  
A1B27 C3  C4  SING N N 5  
A1B27 C2  C4  SING N N 6  
A1B27 C4  C5  SING N N 7  
A1B27 O   C5  DOUB N N 8  
A1B27 C5  N   SING N N 9  
A1B27 N   C6  SING N N 10 
A1B27 C6  C7  SING N N 11 
A1B27 C7  C8  SING N N 12 
A1B27 C8  C9  SING N N 13 
A1B27 C9  C10 SING N N 14 
A1B27 N1  C10 SING N N 15 
A1B27 C10 O1  DOUB N N 16 
A1B27 C11 C9  SING N N 17 
A1B27 N   C11 SING N N 18 
A1B27 N1  H17 SING N N 19 
A1B27 N1  H16 SING N N 20 
A1B27 C4  H1  SING N N 21 
A1B27 C6  H10 SING N N 22 
A1B27 C6  H11 SING N N 23 
A1B27 C7  H12 SING N N 24 
A1B27 C7  H13 SING N N 25 
A1B27 C8  H14 SING N N 26 
A1B27 C8  H15 SING N N 27 
A1B27 C9  H2  SING N N 28 
A1B27 C11 H18 SING N N 29 
A1B27 C11 H19 SING N N 30 
A1B27 C3  H9  SING N N 31 
A1B27 C3  H8  SING N N 32 
A1B27 C2  H   SING N N 33 
A1B27 C1  H7  SING N N 34 
A1B27 C1  H6  SING N N 35 
A1B27 C   H4  SING N N 36 
A1B27 C   H3  SING N N 37 
A1B27 C   H5  SING N N 38 
# 
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 
A1B27 SMILES           ACDLabs              14.52   "O=C(C1CC1CSC)N1CCCC(C1)C(N)=O"                                                                                     
A1B27 InChI            InChI                1.06    "InChI=1S/C12H20N2O2S/c1-17-7-9-5-10(9)12(16)14-4-2-3-8(6-14)11(13)15/h8-10H,2-7H2,1H3,(H2,13,15)/t8-,9+,10+/m0/s1" 
A1B27 InChIKey         InChI                1.06    JJJYSLKCPGSMLG-IVZWLZJFSA-N                                                                                         
A1B27 SMILES_CANONICAL CACTVS               3.385   "CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                      
A1B27 SMILES           CACTVS               3.385   "CSC[CH]1C[CH]1C(=O)N2CCC[CH](C2)C(N)=O"                                                                            
A1B27 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                      
A1B27 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSCC1CC1C(=O)N2CCCC(C2)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 
A1B27 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{(1R,2S)-2-[(methylsulfanyl)methyl]cyclopropane-1-carbonyl}piperidine-3-carboxamide"    
A1B27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(1~{S},2~{R})-2-(methylsulfanylmethyl)cyclopropyl]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 
A1B27 "Create component" 2025-03-21 RCSB 
A1B27 "Initial release"  2025-04-02 RCSB 
# 
