data_A1BO8
# 
_chem_comp.id                                    A1BO8 
_chem_comp.name                                  "(3S)-1-[(2S)-2-(methoxymethyl)oxane-2-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H24 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        284.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO8 
_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        7HWF 
_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 
A1BO8 N1  N1  N 0 1 N N N N N N 10.640 15.413 17.583 4.406  0.765  0.537  N1  A1BO8 1  
A1BO8 C4  C1  C 0 1 N N N N N N 10.084 16.060 22.823 0.425  -2.547 -0.357 C4  A1BO8 2  
A1BO8 C5  C2  C 0 1 N N N N N N 11.411 15.839 22.121 1.837  -2.508 -0.949 C5  A1BO8 3  
A1BO8 C6  C3  C 0 1 N N N N N N 11.331 16.390 20.698 2.740  -1.661 -0.049 C6  A1BO8 4  
A1BO8 C7  C4  C 0 1 N N S N N N 10.164 15.724 19.931 2.203  -0.229 0.014  C7  A1BO8 5  
A1BO8 C8  C5  C 0 1 N N N N N N 10.090 16.210 18.496 3.110  0.612  0.874  C8  A1BO8 6  
A1BO8 C10 C6  C 0 1 N N N N N N 8.564  14.797 24.993 -3.268 0.627  -0.524 C10 A1BO8 7  
A1BO8 C13 C7  C 0 1 N N N N N N 6.190  13.495 25.028 -1.929 0.043  1.964  C13 A1BO8 8  
A1BO8 O2  O1  O 0 1 N N N N N N 9.576  17.300 18.222 2.674  1.150  1.870  O2  A1BO8 9  
A1BO8 C9  C8  C 0 1 N N N N N N 8.860  15.945 20.699 0.794  -0.243 0.617  C9  A1BO8 10 
A1BO8 N   N2  N 0 1 N N N N N N 8.998  15.419 22.062 -0.043 -1.168 -0.158 N   A1BO8 11 
A1BO8 C3  C9  C 0 1 N N N N N N 8.219  14.413 22.502 -1.218 -0.761 -0.678 C3  A1BO8 12 
A1BO8 O1  O2  O 0 1 N N N N N N 7.294  14.014 21.823 -1.850 -1.500 -1.402 O1  A1BO8 13 
A1BO8 C2  C10 C 0 1 N N S N N N 8.406  13.765 23.880 -1.747 0.614  -0.358 C2  A1BO8 14 
A1BO8 C1  C11 C 0 1 N N N N N N 9.529  12.749 23.912 -1.121 1.635  -1.310 C1  A1BO8 15 
A1BO8 O   O3  O 0 1 N N N N N N 9.312  11.771 22.920 0.303  1.542  -1.240 O   A1BO8 16 
A1BO8 C   C12 C 0 1 N N N N N N 9.839  10.533 23.275 0.989  2.458  -2.095 C   A1BO8 17 
A1BO8 O3  O4  O 0 1 N N N N N N 7.215  12.995 24.147 -1.413 0.952  0.989  O3  A1BO8 18 
A1BO8 C12 C13 C 0 1 N N N N N N 6.038  15.015 25.058 -3.458 0.033  1.891  C12 A1BO8 19 
A1BO8 C11 C14 C 0 1 N N N N N N 7.381  15.757 25.054 -3.891 -0.354 0.474  C11 A1BO8 20 
A1BO8 H13 H1  H 0 1 N N N N N N 10.650 15.687 16.621 4.754  0.335  -0.259 H13 A1BO8 21 
A1BO8 H12 H2  H 0 1 N N N N N N 11.043 14.540 17.859 4.989  1.310  1.089  H12 A1BO8 22 
A1BO8 H7  H3  H 0 1 N N N N N N 9.888  17.140 22.899 -0.245 -3.065 -1.043 H7  A1BO8 23 
A1BO8 H6  H4  H 0 1 N N N N N N 10.129 15.624 23.832 0.444  -3.070 0.599  H6  A1BO8 24 
A1BO8 H8  H5  H 0 1 N N N N N N 12.208 16.359 22.672 2.234  -3.521 -1.011 H8  A1BO8 25 
A1BO8 H9  H6  H 0 1 N N N N N N 11.632 14.762 22.086 1.802  -2.068 -1.946 H9  A1BO8 26 
A1BO8 H10 H7  H 0 1 N N N N N N 11.166 17.477 20.738 2.755  -2.087 0.954  H10 A1BO8 27 
A1BO8 H11 H8  H 0 1 N N N N N N 12.276 16.182 20.174 3.751  -1.651 -0.454 H11 A1BO8 28 
A1BO8 H   H9  H 0 1 N N N N N N 10.359 14.642 19.910 2.164  0.189  -0.992 H   A1BO8 29 
A1BO8 H16 H10 H 0 1 N N N N N N 8.645  14.271 25.956 -3.647 1.631  -0.333 H16 A1BO8 30 
A1BO8 H17 H11 H 0 1 N N N N N N 9.482  15.376 24.813 -3.528 0.328  -1.540 H17 A1BO8 31 
A1BO8 H22 H12 H 0 1 N N N N N N 6.424  13.157 26.048 -1.549 -0.959 1.763  H22 A1BO8 32 
A1BO8 H23 H13 H 0 1 N N N N N N 5.229  13.064 24.710 -1.614 0.358  2.958  H23 A1BO8 33 
A1BO8 H14 H14 H 0 1 N N N N N N 8.638  17.022 20.742 0.844  -0.575 1.653  H14 A1BO8 34 
A1BO8 H15 H15 H 0 1 N N N N N N 8.039  15.422 20.186 0.369  0.760  0.575  H15 A1BO8 35 
A1BO8 H4  H16 H 0 1 N N N N N N 9.558  12.267 24.900 -1.448 1.430  -2.330 H4  A1BO8 36 
A1BO8 H5  H17 H 0 1 N N N N N N 10.487 13.256 23.723 -1.434 2.639  -1.023 H5  A1BO8 37 
A1BO8 H1  H18 H 0 1 N N N N N N 9.645  9.807  22.472 0.706  2.270  -3.131 H1  A1BO8 38 
A1BO8 H2  H19 H 0 1 N N N N N N 10.924 10.627 23.429 0.720  3.479  -1.825 H2  A1BO8 39 
A1BO8 H3  H20 H 0 1 N N N N N N 9.365  10.186 24.205 2.065  2.324  -1.983 H3  A1BO8 40 
A1BO8 H20 H21 H 0 1 N N N N N N 5.488  15.293 25.969 -3.852 -0.693 2.603  H20 A1BO8 41 
A1BO8 H21 H22 H 0 1 N N N N N N 5.464  15.326 24.173 -3.840 1.024  2.132  H21 A1BO8 42 
A1BO8 H18 H23 H 0 1 N N N N N N 7.458  16.357 25.973 -4.978 -0.308 0.400  H18 A1BO8 43 
A1BO8 H19 H24 H 0 1 N N N N N N 7.417  16.421 24.178 -3.552 -1.365 0.251  H19 A1BO8 44 
# 
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 
A1BO8 C   O   SING N N 1  
A1BO8 O   C1  SING N N 2  
A1BO8 C1  C2  SING N N 3  
A1BO8 C2  C3  SING N N 4  
A1BO8 O1  C3  DOUB N N 5  
A1BO8 C3  N   SING N N 6  
A1BO8 N   C4  SING N N 7  
A1BO8 C4  C5  SING N N 8  
A1BO8 C5  C6  SING N N 9  
A1BO8 C6  C7  SING N N 10 
A1BO8 C7  C8  SING N N 11 
A1BO8 N1  C8  SING N N 12 
A1BO8 C8  O2  DOUB N N 13 
A1BO8 C9  C7  SING N N 14 
A1BO8 N   C9  SING N N 15 
A1BO8 C2  C10 SING N N 16 
A1BO8 C10 C11 SING N N 17 
A1BO8 C11 C12 SING N N 18 
A1BO8 C12 C13 SING N N 19 
A1BO8 C13 O3  SING N N 20 
A1BO8 O3  C2  SING N N 21 
A1BO8 N1  H13 SING N N 22 
A1BO8 N1  H12 SING N N 23 
A1BO8 C4  H7  SING N N 24 
A1BO8 C4  H6  SING N N 25 
A1BO8 C5  H8  SING N N 26 
A1BO8 C5  H9  SING N N 27 
A1BO8 C6  H10 SING N N 28 
A1BO8 C6  H11 SING N N 29 
A1BO8 C7  H   SING N N 30 
A1BO8 C10 H16 SING N N 31 
A1BO8 C10 H17 SING N N 32 
A1BO8 C13 H22 SING N N 33 
A1BO8 C13 H23 SING N N 34 
A1BO8 C9  H14 SING N N 35 
A1BO8 C9  H15 SING N N 36 
A1BO8 C1  H4  SING N N 37 
A1BO8 C1  H5  SING N N 38 
A1BO8 C   H1  SING N N 39 
A1BO8 C   H2  SING N N 40 
A1BO8 C   H3  SING N N 41 
A1BO8 C12 H20 SING N N 42 
A1BO8 C12 H21 SING N N 43 
A1BO8 C11 H18 SING N N 44 
A1BO8 C11 H19 SING N N 45 
# 
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 
A1BO8 SMILES           ACDLabs              14.52   "O=C(N1CCCC(C1)C(N)=O)C1(COC)CCCCO1"                                                                                      
A1BO8 InChI            InChI                1.06    "InChI=1S/C14H24N2O4/c1-19-10-14(6-2-3-8-20-14)13(18)16-7-4-5-11(9-16)12(15)17/h11H,2-10H2,1H3,(H2,15,17)/t11-,14-/m0/s1" 
A1BO8 InChIKey         InChI                1.06    UHSOMRQQUOKZEB-FZMZJTMJSA-N                                                                                               
A1BO8 SMILES_CANONICAL CACTVS               3.385   "COC[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                             
A1BO8 SMILES           CACTVS               3.385   "COC[C]1(CCCCO1)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                 
A1BO8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                             
A1BO8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCC1(CCCCO1)C(=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 
A1BO8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-(methoxymethyl)oxane-2-carbonyl]piperidine-3-carboxamide"        
A1BO8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-(methoxymethyl)oxan-2-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 
A1BO8 "Create component" 2025-01-10 RCSB 
A1BO8 "Initial release"  2025-02-26 RCSB 
# 
