data_A1B2S
# 
_chem_comp.id                                    A1B2S 
_chem_comp.name                                  "(3S)-1-({1-[(methylsulfanyl)methyl]cyclopropyl}acetyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 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                        270.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2S 
_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        7I4E 
_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 
A1B2S N1  N1  N 0 1 N N N N N N 10.720 15.321 17.438 -5.253 1.293  -0.865 N1  A1B2S 1  
A1B2S C4  C1  C 0 1 N N N N N N 8.621  14.396 22.221 0.233  -0.853 -0.006 C4  A1B2S 2  
A1B2S C5  C2  C 0 1 N N N N N N 10.291 16.173 22.687 -1.123 -0.314 1.960  C5  A1B2S 3  
A1B2S C6  C3  C 0 1 N N N N N N 11.600 16.199 21.917 -1.972 0.956  2.075  C6  A1B2S 4  
A1B2S C7  C4  C 0 1 N N N N N N 11.408 16.660 20.489 -3.302 0.743  1.348  C7  A1B2S 5  
A1B2S C8  C5  C 0 1 N N S N N N 10.324 15.880 19.730 -3.037 0.471  -0.135 C8  A1B2S 6  
A1B2S C10 C6  C 0 1 N N N N N N 9.082  16.139 20.563 -2.200 -0.804 -0.275 C10 A1B2S 7  
A1B2S O1  O1  O 0 1 N N N N N N 9.777  17.319 17.878 -4.590 -0.748 -1.428 O1  A1B2S 8  
A1B2S C9  C7  C 0 1 N N N N N N 10.267 16.258 18.259 -4.349 0.294  -0.856 C9  A1B2S 9  
A1B2S N   N2  N 0 1 N N N N N N 9.260  15.537 21.877 -0.985 -0.664 0.540  N   A1B2S 10 
A1B2S O   O2  O 0 1 N N N N N N 7.643  13.983 21.646 0.333  -1.141 -1.179 O   A1B2S 11 
A1B2S C3  C8  C 0 1 N N N N N N 9.242  13.501 23.272 1.469  -0.705 0.843  C3  A1B2S 12 
A1B2S C2  C9  C 0 1 N N N N N N 8.639  12.071 23.369 2.708  -0.996 -0.007 C2  A1B2S 13 
A1B2S C12 C10 C 0 1 N N N N N N 8.838  11.055 22.287 3.777  -1.913 0.593  C12 A1B2S 14 
A1B2S C11 C11 C 0 1 N N N N N N 9.597  10.942 23.595 2.881  -2.420 -0.539 C11 A1B2S 15 
A1B2S C1  C12 C 0 1 N N N N N N 7.162  11.849 23.730 3.182  0.154  -0.898 C1  A1B2S 16 
A1B2S S   S1  S 0 1 N N N N N N 7.188  12.385 25.456 3.751  1.528  0.140  S   A1B2S 17 
A1B2S C   C13 C 0 1 N N N N N N 5.636  11.979 26.022 4.264  2.773  -1.076 C   A1B2S 18 
A1B2S H15 H1  H 0 1 N N N N N N 10.673 15.458 16.449 -5.061 2.126  -0.407 H15 A1B2S 19 
A1B2S H14 H2  H 0 1 N N N N N N 11.109 14.477 17.808 -6.096 1.180  -1.332 H14 A1B2S 20 
A1B2S H8  H3  H 0 1 N N N N N N 9.986  17.203 22.925 -0.138 -0.135 2.390  H8  A1B2S 21 
A1B2S H9  H4  H 0 1 N N N N N N 10.426 15.605 23.619 -1.611 -1.130 2.494  H9  A1B2S 22 
A1B2S H10 H5  H 0 1 N N N N N N 12.295 16.886 22.422 -2.163 1.172  3.126  H10 A1B2S 23 
A1B2S H11 H6  H 0 1 N N N N N N 12.027 15.185 21.909 -1.440 1.792  1.622  H11 A1B2S 24 
A1B2S H12 H7  H 0 1 N N N N N N 11.126 17.723 20.502 -3.823 -0.109 1.786  H12 A1B2S 25 
A1B2S H13 H8  H 0 1 N N N N N N 12.362 16.540 19.954 -3.919 1.636  1.449  H13 A1B2S 26 
A1B2S H   H9  H 0 1 N N N N N N 10.566 14.809 19.799 -2.495 1.312  -0.567 H   A1B2S 27 
A1B2S H16 H10 H 0 1 N N N N N N 8.930  17.223 20.671 -2.777 -1.660 0.075  H16 A1B2S 28 
A1B2S H17 H11 H 0 1 N N N N N N 8.206  15.693 20.068 -1.927 -0.949 -1.320 H17 A1B2S 29 
A1B2S H6  H12 H 0 1 N N N N N N 9.118  13.989 24.250 1.525  0.312  1.230  H6  A1B2S 30 
A1B2S H7  H13 H 0 1 N N N N N N 10.314 13.403 23.044 1.426  -1.409 1.674  H7  A1B2S 31 
A1B2S H20 H14 H 0 1 N N N N N N 9.369  11.330 21.364 4.818  -1.696 0.353  H20 A1B2S 32 
A1B2S H21 H15 H 0 1 N N N N N N 8.038  10.338 22.050 3.597  -2.308 1.593  H21 A1B2S 33 
A1B2S H18 H16 H 0 1 N N N N N N 10.680 11.135 23.622 2.112  -3.150 -0.284 H18 A1B2S 34 
A1B2S H19 H17 H 0 1 N N N N N N 9.349  10.143 24.309 3.333  -2.538 -1.524 H19 A1B2S 35 
A1B2S H5  H18 H 0 1 N N N N N N 6.871  10.793 23.633 4.003  -0.190 -1.528 H5  A1B2S 36 
A1B2S H4  H19 H 0 1 N N N N N N 6.493  12.471 23.118 2.358  0.490  -1.526 H4  A1B2S 37 
A1B2S H3  H20 H 0 1 N N N N N N 5.544  12.267 27.080 4.630  3.658  -0.557 H3  A1B2S 38 
A1B2S H1  H21 H 0 1 N N N N N N 4.878  12.513 25.429 5.058  2.364  -1.701 H1  A1B2S 39 
A1B2S H2  H22 H 0 1 N N N N N N 5.482  10.894 25.923 3.412  3.043  -1.700 H2  A1B2S 40 
# 
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 
A1B2S C   S   SING N N 1  
A1B2S S   C1  SING N N 2  
A1B2S C1  C2  SING N N 3  
A1B2S C2  C3  SING N N 4  
A1B2S C3  C4  SING N N 5  
A1B2S O   C4  DOUB N N 6  
A1B2S C4  N   SING N N 7  
A1B2S N   C5  SING N N 8  
A1B2S C5  C6  SING N N 9  
A1B2S C6  C7  SING N N 10 
A1B2S C7  C8  SING N N 11 
A1B2S C8  C9  SING N N 12 
A1B2S N1  C9  SING N N 13 
A1B2S C9  O1  DOUB N N 14 
A1B2S C10 C8  SING N N 15 
A1B2S N   C10 SING N N 16 
A1B2S C2  C11 SING N N 17 
A1B2S C11 C12 SING N N 18 
A1B2S C12 C2  SING N N 19 
A1B2S N1  H15 SING N N 20 
A1B2S N1  H14 SING N N 21 
A1B2S C5  H8  SING N N 22 
A1B2S C5  H9  SING N N 23 
A1B2S C6  H10 SING N N 24 
A1B2S C6  H11 SING N N 25 
A1B2S C7  H12 SING N N 26 
A1B2S C7  H13 SING N N 27 
A1B2S C8  H   SING N N 28 
A1B2S C10 H16 SING N N 29 
A1B2S C10 H17 SING N N 30 
A1B2S C3  H6  SING N N 31 
A1B2S C3  H7  SING N N 32 
A1B2S C12 H20 SING N N 33 
A1B2S C12 H21 SING N N 34 
A1B2S C11 H18 SING N N 35 
A1B2S C11 H19 SING N N 36 
A1B2S C1  H5  SING N N 37 
A1B2S C1  H4  SING N N 38 
A1B2S C   H3  SING N N 39 
A1B2S C   H1  SING N N 40 
A1B2S C   H2  SING N N 41 
# 
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 
A1B2S SMILES           ACDLabs              14.52   "O=C(CC1(CSC)CC1)N1CCCC(C1)C(N)=O"                                                                              
A1B2S InChI            InChI                1.06    "InChI=1S/C13H22N2O2S/c1-18-9-13(4-5-13)7-11(16)15-6-2-3-10(8-15)12(14)17/h10H,2-9H2,1H3,(H2,14,17)/t10-/m0/s1" 
A1B2S InChIKey         InChI                1.06    HUXPZZDRMFMXBF-JTQLQIEISA-N                                                                                     
A1B2S SMILES_CANONICAL CACTVS               3.385   "CSCC1(CC1)CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                         
A1B2S SMILES           CACTVS               3.385   "CSCC1(CC1)CC(=O)N2CCC[CH](C2)C(N)=O"                                                                           
A1B2S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSCC1(CC1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                         
A1B2S SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSCC1(CC1)CC(=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 
A1B2S "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-({1-[(methylsulfanyl)methyl]cyclopropyl}acetyl)piperidine-3-carboxamide"      
A1B2S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[1-(methylsulfanylmethyl)cyclopropyl]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 
A1B2S "Create component" 2025-03-21 RCSB 
A1B2S "Initial release"  2025-04-02 RCSB 
# 
