data_A1B5S
# 
_chem_comp.id                                    A1B5S 
_chem_comp.name                                  "(1S,2R)-2-methylcyclohexyl (3S)-3-carbamoylpiperidine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H24 N2 O3" 
_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                        268.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5S 
_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        7I7F 
_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 
A1B5S N1  N1  N 0 1 N N N N N N 23.893 13.709 15.156 4.596  1.866  -1.039 N1  A1B5S 1  
A1B5S C4  C1  C 0 1 N N N N N N 29.029 11.686 6.581  -4.512 1.561  0.656  C4  A1B5S 2  
A1B5S C5  C2  C 0 1 N N N N N N 28.154 12.527 7.529  -3.181 0.957  1.108  C5  A1B5S 3  
A1B5S C6  C3  C 0 1 N N R N N N 27.303 11.680 8.460  -2.548 0.189  -0.054 C6  A1B5S 4  
A1B5S C7  C4  C 0 1 N N N N N N 26.536 12.877 10.383 -0.183 0.370  0.208  C7  A1B5S 5  
A1B5S C8  C5  C 0 1 N N N N N N 24.690 14.489 9.939  1.147  -1.440 1.181  C8  A1B5S 6  
A1B5S C10 C6  C 0 1 N N N N N N 23.270 14.965 11.954 3.500  -1.442 0.343  C10 A1B5S 7  
A1B5S C13 C7  C 0 1 N N N N N N 25.640 14.222 12.214 2.233  0.709  0.409  C13 A1B5S 8  
A1B5S O2  O1  O 0 1 N N N N N N 24.712 15.711 14.541 5.574  0.182  0.023  O2  A1B5S 9  
A1B5S C12 C8  C 0 1 N N N N N N 24.276 14.594 14.248 4.562  0.655  -0.448 C12 A1B5S 10 
A1B5S C11 C9  C 0 1 N N S N N N 24.233 14.122 12.805 3.266  -0.110 -0.372 C11 A1B5S 11 
A1B5S C9  C10 C 0 1 N N N N N N 23.273 14.474 10.504 2.192  -2.235 0.391  C9  A1B5S 12 
A1B5S N   N2  N 0 1 N N N N N N 25.624 13.769 10.821 1.021  -0.103 0.585  N   A1B5S 13 
A1B5S O1  O2  O 0 1 N N N N N N 27.386 12.380 11.085 -0.274 1.478  -0.283 O1  A1B5S 14 
A1B5S O   O3  O 0 1 N N N N N N 26.355 12.597 9.080  -1.285 -0.385 0.375  O   A1B5S 15 
A1B5S C1  C11 C 0 1 N N R N N N 26.446 10.672 7.695  -3.492 -0.931 -0.499 C1  A1B5S 16 
A1B5S C   C12 C 0 1 N N N N N N 25.580 9.815  8.617  -2.859 -1.699 -1.661 C   A1B5S 17 
A1B5S C3  C13 C 0 1 N N N N N N 28.206 10.635 5.847  -5.455 0.442  0.211  C3  A1B5S 18 
A1B5S C2  C14 C 0 1 N N N N N N 27.353 9.806  6.822  -4.823 -0.327 -0.952 C2  A1B5S 19 
A1B5S H20 H1  H 0 1 N N N N N N 23.951 13.934 16.129 5.430  2.359  -1.088 H20 A1B5S 20 
A1B5S H21 H2  H 0 1 N N N N N N 23.546 12.816 14.869 3.787  2.243  -1.420 H21 A1B5S 21 
A1B5S H10 H3  H 0 1 N N N N N N 29.810 11.182 7.169  -4.963 2.108  1.484  H10 A1B5S 22 
A1B5S H11 H4  H 0 1 N N N N N N 29.498 12.352 5.842  -4.337 2.242  -0.178 H11 A1B5S 23 
A1B5S H12 H5  H 0 1 N N N N N N 28.811 13.165 8.138  -2.509 1.754  1.425  H12 A1B5S 24 
A1B5S H13 H6  H 0 1 N N N N N N 27.488 13.159 6.923  -3.355 0.276  1.941  H13 A1B5S 25 
A1B5S H1  H7  H 0 1 N N N N N N 27.928 11.171 9.208  -2.374 0.869  -0.887 H1  A1B5S 26 
A1B5S H14 H8  H 0 1 N N N N N N 25.025 15.532 9.837  0.186  -1.953 1.134  H14 A1B5S 27 
A1B5S H15 H9  H 0 1 N N N N N N 24.687 14.007 8.950  1.464  -1.351 2.220  H15 A1B5S 28 
A1B5S H18 H10 H 0 1 N N N N N N 23.588 16.018 11.981 4.253  -2.017 -0.198 H18 A1B5S 29 
A1B5S H19 H11 H 0 1 N N N N N N 22.253 14.879 12.364 3.848  -1.253 1.358  H19 A1B5S 30 
A1B5S H22 H12 H 0 1 N N N N N N 25.980 15.267 12.255 2.640  0.975  1.384  H22 A1B5S 31 
A1B5S H23 H13 H 0 1 N N N N N N 26.327 13.590 12.796 1.990  1.616  -0.146 H23 A1B5S 32 
A1B5S H2  H14 H 0 1 N N N N N N 23.907 13.072 12.778 2.894  -0.298 -1.380 H2  A1B5S 33 
A1B5S H16 H15 H 0 1 N N N N N N 22.634 15.133 9.897  2.365  -3.194 0.879  H16 A1B5S 34 
A1B5S H17 H16 H 0 1 N N N N N N 22.880 13.447 10.468 1.831  -2.403 -0.624 H17 A1B5S 35 
A1B5S H   H17 H 0 1 N N N N N N 25.775 11.236 7.030  -3.666 -1.612 0.334  H   A1B5S 36 
A1B5S H5  H18 H 0 1 N N N N N N 24.940 10.467 9.230  -2.684 -1.018 -2.495 H5  A1B5S 37 
A1B5S H3  H19 H 0 1 N N N N N N 24.949 9.147  8.012  -1.911 -2.129 -1.339 H3  A1B5S 38 
A1B5S H4  H20 H 0 1 N N N N N N 26.227 9.214  9.273  -3.531 -2.496 -1.979 H4  A1B5S 39 
A1B5S H8  H21 H 0 1 N N N N N N 28.887 9.961  5.306  -5.630 -0.239 1.044  H8  A1B5S 40 
A1B5S H9  H22 H 0 1 N N N N N N 27.541 11.138 5.129  -6.403 0.872  -0.112 H9  A1B5S 41 
A1B5S H6  H23 H 0 1 N N N N N N 28.025 9.230  7.475  -4.648 0.354  -1.785 H6  A1B5S 42 
A1B5S H7  H24 H 0 1 N N N N N N 26.726 9.114  6.240  -5.495 -1.124 -1.269 H7  A1B5S 43 
# 
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 
A1B5S C   C1  SING N N 1  
A1B5S C1  C2  SING N N 2  
A1B5S C2  C3  SING N N 3  
A1B5S C3  C4  SING N N 4  
A1B5S C4  C5  SING N N 5  
A1B5S C5  C6  SING N N 6  
A1B5S C1  C6  SING N N 7  
A1B5S C6  O   SING N N 8  
A1B5S O   C7  SING N N 9  
A1B5S O1  C7  DOUB N N 10 
A1B5S C7  N   SING N N 11 
A1B5S N   C8  SING N N 12 
A1B5S C8  C9  SING N N 13 
A1B5S C9  C10 SING N N 14 
A1B5S C10 C11 SING N N 15 
A1B5S C11 C12 SING N N 16 
A1B5S N1  C12 SING N N 17 
A1B5S C12 O2  DOUB N N 18 
A1B5S C13 C11 SING N N 19 
A1B5S N   C13 SING N N 20 
A1B5S N1  H20 SING N N 21 
A1B5S N1  H21 SING N N 22 
A1B5S C4  H10 SING N N 23 
A1B5S C4  H11 SING N N 24 
A1B5S C5  H12 SING N N 25 
A1B5S C5  H13 SING N N 26 
A1B5S C6  H1  SING N N 27 
A1B5S C8  H14 SING N N 28 
A1B5S C8  H15 SING N N 29 
A1B5S C10 H18 SING N N 30 
A1B5S C10 H19 SING N N 31 
A1B5S C13 H22 SING N N 32 
A1B5S C13 H23 SING N N 33 
A1B5S C11 H2  SING N N 34 
A1B5S C9  H16 SING N N 35 
A1B5S C9  H17 SING N N 36 
A1B5S C1  H   SING N N 37 
A1B5S C   H5  SING N N 38 
A1B5S C   H3  SING N N 39 
A1B5S C   H4  SING N N 40 
A1B5S C3  H8  SING N N 41 
A1B5S C3  H9  SING N N 42 
A1B5S C2  H6  SING N N 43 
A1B5S C2  H7  SING N N 44 
# 
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 
A1B5S SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)OC1CCCCC1C"                                                                                            
A1B5S InChI            InChI                1.06    "InChI=1S/C14H24N2O3/c1-10-5-2-3-7-12(10)19-14(18)16-8-4-6-11(9-16)13(15)17/h10-12H,2-9H2,1H3,(H2,15,17)/t10-,11+,12+/m1/s1" 
A1B5S InChIKey         InChI                1.06    ZAWQXTDATNVLIA-WOPDTQHZSA-N                                                                                                  
A1B5S SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                              
A1B5S SMILES           CACTVS               3.385   "C[CH]1CCCC[CH]1OC(=O)N2CCC[CH](C2)C(N)=O"                                                                                   
A1B5S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCCC[C@H]1OC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                              
A1B5S SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCCCC1OC(=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 
A1B5S "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,2R)-2-methylcyclohexyl (3S)-3-carbamoylpiperidine-1-carboxylate"                
A1B5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},2~{R})-2-methylcyclohexyl] (3~{S})-3-aminocarbonylpiperidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B5S "Create component" 2025-03-24 RCSB 
A1B5S "Initial release"  2025-04-02 RCSB 
# 
