data_A1INA
# 
_chem_comp.id                                    A1INA 
_chem_comp.name                                  "~{N}-[(2~{S},3~{S})-3-oxidanylbutan-2-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-03 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        131.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INA 
_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        9GNE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1INA C3  C1  C 0 1 N N N N N N 120.018 103.132 69.191 1.783  -0.149 -0.001 C3  A1INA 1  
A1INA C4  C2  C 0 1 N N S N N N 119.193 99.944  69.421 -1.879 -0.066 0.317  C4  A1INA 2  
A1INA O4  O1  O 0 1 N N N N N N 120.132 99.777  68.737 -2.273 -0.196 -1.051 O4  A1INA 3  
A1INA C15 C3  C 0 1 N N N N N N 119.158 99.999  70.956 -1.809 -1.452 0.961  C15 A1INA 4  
A1INA CA3 C4  C 0 1 N N N N N N 120.995 104.139 68.592 2.789  -0.999 -0.731 CA3 A1INA 5  
A1INA CA4 C5  C 0 1 N N S N N N 118.394 101.194 68.807 -0.503 0.600  0.390  CA4 A1INA 6  
A1INA CB4 C6  C 0 1 N N N N N N 117.634 100.709 67.577 -0.572 1.986  -0.254 CB4 A1INA 7  
A1INA N4  N1  N 0 1 N N N N N N 119.340 102.187 68.320 0.476  -0.223 -0.324 N4  A1INA 8  
A1INA O3  O2  O 0 1 N N N N N N 119.822 103.127 70.357 2.147  0.598  0.883  O3  A1INA 9  
A1INA H1  H1  H 0 1 N N N N N N 118.506 99.113  69.203 -2.607 0.546  0.848  H1  A1INA 10 
A1INA H2  H2  H 0 1 N N N N N N 120.637 99.042  69.065 -1.668 -0.729 -1.586 H2  A1INA 11 
A1INA H3  H3  H 0 1 N N N N N N 118.125 100.169 71.294 -1.081 -2.064 0.429  H3  A1INA 12 
A1INA H4  H4  H 0 1 N N N N N N 119.525 99.046  71.365 -1.509 -1.354 2.004  H4  A1INA 13 
A1INA H5  H5  H 0 1 N N N N N N 119.799 100.821 71.308 -2.789 -1.927 0.908  H5  A1INA 14 
A1INA H6  H6  H 0 1 N N N N N N 121.412 104.767 69.393 2.899  -1.955 -0.218 H6  A1INA 15 
A1INA H7  H7  H 0 1 N N N N N N 121.811 103.602 68.086 2.446  -1.173 -1.752 H7  A1INA 16 
A1INA H8  H8  H 0 1 N N N N N N 120.467 104.774 67.865 3.751  -0.486 -0.753 H8  A1INA 17 
A1INA H9  H9  H 0 1 N N N N N N 117.707 101.608 69.560 -0.203 0.698  1.433  H9  A1INA 18 
A1INA H10 H10 H 0 1 N N N N N N 116.896 99.950  67.877 -0.873 1.887  -1.297 H10 A1INA 19 
A1INA H11 H11 H 0 1 N N N N N N 117.116 101.558 67.108 -1.301 2.598  0.278  H11 A1INA 20 
A1INA H12 H12 H 0 1 N N N N N N 118.342 100.269 66.859 0.408  2.460  -0.202 H12 A1INA 21 
A1INA H13 H13 H 0 1 N N N N N N 119.533 102.221 67.339 0.185  -0.820 -1.031 H13 A1INA 22 
# 
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 
A1INA CB4 CA4 SING N N 1  
A1INA N4  CA4 SING N N 2  
A1INA N4  C3  SING N N 3  
A1INA CA3 C3  SING N N 4  
A1INA O4  C4  SING N N 5  
A1INA CA4 C4  SING N N 6  
A1INA C3  O3  DOUB N N 7  
A1INA C4  C15 SING N N 8  
A1INA C4  H1  SING N N 9  
A1INA O4  H2  SING N N 10 
A1INA C15 H3  SING N N 11 
A1INA C15 H4  SING N N 12 
A1INA C15 H5  SING N N 13 
A1INA CA3 H6  SING N N 14 
A1INA CA3 H7  SING N N 15 
A1INA CA3 H8  SING N N 16 
A1INA CA4 H9  SING N N 17 
A1INA CB4 H10 SING N N 18 
A1INA CB4 H11 SING N N 19 
A1INA CB4 H12 SING N N 20 
A1INA N4  H13 SING N N 21 
# 
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 
A1INA InChI            InChI                1.06  "InChI=1S/C6H13NO2/c1-4(5(2)8)7-6(3)9/h4-5,8H,1-3H3,(H,7,9)/t4-,5-/m0/s1" 
A1INA InChIKey         InChI                1.06  ZCGNIFXXTKDQRT-WHFBIAKZSA-N                                               
A1INA SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)[C@H](C)NC(C)=O"                                                
A1INA SMILES           CACTVS               3.385 "C[CH](O)[CH](C)NC(C)=O"                                                  
A1INA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@H](C)O)NC(=O)C"                                               
A1INA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C)O)NC(=O)C"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1INA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2~{S},3~{S})-3-oxidanylbutan-2-yl]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 
A1INA "Create component" 2024-09-03 PDBE 
A1INA "Initial release"  2025-10-22 RCSB 
# 
