data_A1BM5
# 
_chem_comp.id                                    A1BM5 
_chem_comp.name                                  "(2S)-2-hydroxy-2-(oxan-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        159.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM5 
_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        7HUB 
_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 
A1BM5 N1  N1  N 0 1 N N N N N N -14.323 -24.699 44.638 2.471  0.998  -1.235 N1  A1BM5 1  
A1BM5 C4  C1  C 0 1 N N N N N N -16.263 -28.063 44.720 -1.373 -1.168 -0.610 C4  A1BM5 2  
A1BM5 C5  C2  C 0 1 N N N N N N -17.191 -29.253 44.787 -2.723 -0.456 -0.732 C5  A1BM5 3  
A1BM5 C6  C3  C 0 1 N N N N N N -15.327 -30.535 45.495 -1.933 1.423  0.531  C6  A1BM5 4  
A1BM5 C7  C4  C 0 1 N N N N N N -14.523 -29.377 46.029 -0.551 0.787  0.704  C7  A1BM5 5  
A1BM5 C1  C5  C 0 1 N N N N N N -14.878 -25.511 45.522 2.176  0.211  -0.181 C1  A1BM5 6  
A1BM5 C2  C6  C 0 1 N N S N N N -14.230 -26.880 45.661 1.084  -0.821 -0.294 C2  A1BM5 7  
A1BM5 C3  C7  C 0 1 N N N N N N -15.235 -28.031 45.857 -0.261 -0.120 -0.495 C3  A1BM5 8  
A1BM5 O1  O1  O 0 1 N N N N N N -15.848 -25.200 46.211 2.790  0.333  0.857  O1  A1BM5 9  
A1BM5 O2  O2  O 0 1 N N N N N N -13.238 -26.836 46.674 1.040  -1.600 0.903  O2  A1BM5 10 
A1BM5 O3  O3  O 0 1 N N N N N N -16.723 -30.294 45.643 -2.916 0.394  0.400  O3  A1BM5 11 
A1BM5 H2  H1  H 0 1 N N N N N N -14.692 -23.779 44.503 3.174  1.663  -1.163 H2  A1BM5 12 
A1BM5 H1  H2  H 0 1 N N N N N N -13.535 -25.005 44.104 1.982  0.898  -2.067 H1  A1BM5 13 
A1BM5 H6  H3  H 0 1 N N N N N N -16.868 -27.145 44.770 -1.372 -1.798 0.279  H6  A1BM5 14 
A1BM5 H7  H4  H 0 1 N N N N N N -15.723 -28.095 43.762 -1.204 -1.784 -1.493 H7  A1BM5 15 
A1BM5 H8  H5  H 0 1 N N N N N N -18.169 -28.911 45.157 -2.737 0.142  -1.643 H8  A1BM5 16 
A1BM5 H9  H6  H 0 1 N N N N N N -17.306 -29.662 43.772 -3.522 -1.197 -0.771 H9  A1BM5 17 
A1BM5 H10 H7  H 0 1 N N N N N N -15.058 -31.446 46.049 -2.163 2.036  1.403  H10 A1BM5 18 
A1BM5 H11 H8  H 0 1 N N N N N N -15.096 -30.673 44.428 -1.937 2.046  -0.363 H11 A1BM5 19 
A1BM5 H12 H9  H 0 1 N N N N N N -14.338 -29.542 47.101 0.205  1.570  0.761  H12 A1BM5 20 
A1BM5 H13 H10 H 0 1 N N N N N N -13.563 -29.338 45.493 -0.534 0.197  1.621  H13 A1BM5 21 
A1BM5 H3  H11 H 0 1 N N N N N N -13.720 -27.079 44.707 1.285  -1.472 -1.145 H3  A1BM5 22 
A1BM5 H5  H12 H 0 1 N N N N N N -15.784 -27.829 46.789 -0.228 0.478  -1.406 H5  A1BM5 23 
A1BM5 H4  H13 H 0 1 N N N N N N -12.834 -27.692 46.760 0.864  -1.085 1.702  H4  A1BM5 24 
# 
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 
A1BM5 N1 C1  SING N N 1  
A1BM5 C1 O1  DOUB N N 2  
A1BM5 C1 C2  SING N N 3  
A1BM5 C2 O2  SING N N 4  
A1BM5 C2 C3  SING N N 5  
A1BM5 C3 C4  SING N N 6  
A1BM5 C4 C5  SING N N 7  
A1BM5 C5 O3  SING N N 8  
A1BM5 O3 C6  SING N N 9  
A1BM5 C6 C7  SING N N 10 
A1BM5 C3 C7  SING N N 11 
A1BM5 N1 H2  SING N N 12 
A1BM5 N1 H1  SING N N 13 
A1BM5 C4 H6  SING N N 14 
A1BM5 C4 H7  SING N N 15 
A1BM5 C5 H8  SING N N 16 
A1BM5 C5 H9  SING N N 17 
A1BM5 C6 H10 SING N N 18 
A1BM5 C6 H11 SING N N 19 
A1BM5 C7 H12 SING N N 20 
A1BM5 C7 H13 SING N N 21 
A1BM5 C2 H3  SING N N 22 
A1BM5 C3 H5  SING N N 23 
A1BM5 O2 H4  SING N N 24 
# 
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 
A1BM5 SMILES           ACDLabs              14.52   "OC(C(N)=O)C1CCOCC1"                                                   
A1BM5 InChI            InChI                1.06    "InChI=1S/C7H13NO3/c8-7(10)6(9)5-1-3-11-4-2-5/h5-6,9H,1-4H2,(H2,8,10)" 
A1BM5 InChIKey         InChI                1.06    KOEHHYFUIVEIQO-UHFFFAOYSA-N                                            
A1BM5 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@@H](O)C1CCOCC1"                                              
A1BM5 SMILES           CACTVS               3.385   "NC(=O)[CH](O)C1CCOCC1"                                                
A1BM5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1COCCC1[C@@H](C(=O)N)O"                                              
A1BM5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1COCCC1C(C(=O)N)O"                                                   
# 
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 
A1BM5 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-hydroxy-2-(oxan-4-yl)acetamide"       
A1BM5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-(oxan-4-yl)-2-oxidanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BM5 "Create component" 2024-12-27 RCSB 
A1BM5 "Initial release"  2025-08-13 RCSB 
# 
