data_A1IFF
# 
_chem_comp.id                                    A1IFF 
_chem_comp.name                                  "(R)-amino-3-hydroxybutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(R)-GABOB" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-21 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        119.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IFF 
_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        9FRH 
_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 
A1IFF C1  C1  C 0 1 N N N N N N 129.421 162.775 192.720 0.463  0.844  0.202  C1  A1IFF 1  
A1IFF C2  C2  C 0 1 N N R N N N 130.004 164.185 192.746 -0.753 -0.004 -0.178 C2  A1IFF 2  
A1IFF C3  C3  C 0 1 N N N N N N 131.499 164.077 192.479 -2.028 0.822  0.005  C3  A1IFF 3  
A1IFF C6  C4  C 0 1 N N N N N N 127.923 162.846 192.449 1.724  0.074  -0.093 C6  A1IFF 4  
A1IFF O7  O1  O 0 1 N N N N N N 127.541 163.300 191.350 1.658  -1.038 -0.560 O7  A1IFF 5  
A1IFF N4  N1  N 0 1 N N N N N N 132.180 165.353 192.818 -3.195 0.008  -0.360 N4  A1IFF 6  
A1IFF O5  O2  O 0 1 N N N N N N 129.796 164.765 194.036 -0.809 -1.159 0.662  O5  A1IFF 7  
A1IFF O8  O3  O 0 1 N N N N N N 127.157 162.441 193.358 2.921  0.624  0.162  O8  A1IFF 8  
A1IFF H1  H1  H 0 1 N N N N N N 129.595 162.289 193.691 0.456  1.767  -0.376 H1  A1IFF 9  
A1IFF H2  H2  H 0 1 N N N N N N 129.909 162.191 191.926 0.422  1.081  1.266  H2  A1IFF 10 
A1IFF H3  H3  H 0 1 N N N N N N 129.532 164.793 191.961 -0.668 -0.315 -1.219 H3  A1IFF 11 
A1IFF H4  H4  H 0 1 N N N N N N 131.919 163.268 193.094 -2.113 1.133  1.046  H4  A1IFF 12 
A1IFF H5  H5  H 0 1 N N N N N N 131.662 163.851 191.415 -1.985 1.703  -0.635 H5  A1IFF 13 
A1IFF H6  H6  H 0 1 N N N N N N 133.160 165.267 192.638 -3.221 -0.847 0.176  H6  A1IFF 14 
A1IFF H7  H7  H 0 1 N N N N N N 131.802 166.091 192.259 -4.050 0.531  -0.248 H7  A1IFF 15 
A1IFF H9  H9  H 0 1 N N N N N N 128.864 164.834 194.206 -0.886 -0.957 1.604  H9  A1IFF 16 
A1IFF H10 H10 H 0 1 N N N N N N 126.254 162.535 193.077 3.702  0.092  -0.044 H10 A1IFF 17 
# 
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 
A1IFF O7 C6  DOUB N N 1  
A1IFF C6 C1  SING N N 2  
A1IFF C6 O8  SING N N 3  
A1IFF C3 C2  SING N N 4  
A1IFF C3 N4  SING N N 5  
A1IFF C1 C2  SING N N 6  
A1IFF C2 O5  SING N N 7  
A1IFF C1 H1  SING N N 8  
A1IFF C1 H2  SING N N 9  
A1IFF C2 H3  SING N N 10 
A1IFF C3 H4  SING N N 11 
A1IFF C3 H5  SING N N 12 
A1IFF N4 H6  SING N N 13 
A1IFF N4 H7  SING N N 14 
A1IFF O5 H9  SING N N 15 
A1IFF O8 H10 SING N N 16 
# 
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 
A1IFF InChI            InChI                1.06  "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" 
A1IFF InChIKey         InChI                1.06  YQGDEPYYFWUPGO-GSVOUGTGSA-N                                         
A1IFF SMILES_CANONICAL CACTVS               3.385 "NC[C@H](O)CC(O)=O"                                                 
A1IFF SMILES           CACTVS               3.385 "NC[CH](O)CC(O)=O"                                                  
A1IFF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H](CN)O)C(=O)O"                                               
A1IFF SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(CN)O)C(=O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IFF 
_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        "(3~{R})-4-azanyl-3-oxidanyl-butanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IFF 
_pdbx_chem_comp_synonyms.name         "(R)-GABOB" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IFF "Create component" 2024-06-21 PDBE 
A1IFF "Initial release"  2025-07-02 RCSB 
# 
