data_A1IFH
# 
_chem_comp.id                                    A1IFH 
_chem_comp.name                                  "(S)-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                         "(S)-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                     A1IFH 
_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        9FRG 
_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 
A1IFH C1  C1  C 0 1 N N N N N N 163.653 130.905 191.875 -0.457 -0.839 -0.214 C1  A1IFH 1  
A1IFH C2  C2  C 0 1 N N S N N N 163.590 129.643 192.745 0.759  0.023  0.133  C2  A1IFH 2  
A1IFH C3  C3  C 0 1 N N N N N N 162.762 128.578 192.032 2.037  -0.792 -0.073 C3  A1IFH 3  
A1IFH C6  C4  C 0 1 N N N N N N 164.672 131.857 192.507 -1.719 -0.080 0.105  C6  A1IFH 4  
A1IFH O5  O1  O 0 1 N N N N N N 164.933 129.156 192.973 0.785  1.173  -0.714 O5  A1IFH 5  
A1IFH N4  N1  N 0 1 N N N N N N 162.769 127.293 192.790 3.196  -0.006 0.373  N4  A1IFH 6  
A1IFH O7  O2  O 0 1 N N N N N N 165.843 131.863 192.078 -1.653 1.036  0.564  O7  A1IFH 7  
A1IFH O8  O3  O 0 1 N N N N N N 164.287 132.593 193.446 -2.916 -0.644 -0.119 O8  A1IFH 8  
A1IFH H1  H1  H 0 1 N N N N N N 162.664 131.385 191.839 -0.438 -1.082 -1.276 H1  A1IFH 9  
A1IFH H2  H2  H 0 1 N N N N N N 163.969 130.641 190.855 -0.428 -1.759 0.370  H2  A1IFH 10 
A1IFH H3  H3  H 0 1 N N N N N N 163.109 129.892 193.702 0.694  0.340  1.174  H3  A1IFH 11 
A1IFH H4  H4  H 0 1 N N N N N N 161.725 128.933 191.937 1.979  -1.714 0.506  H4  A1IFH 12 
A1IFH H5  H5  H 0 1 N N N N N N 163.184 128.406 191.031 2.148  -1.033 -1.130 H5  A1IFH 13 
A1IFH H6  H6  H 0 1 N N N N N N 165.558 129.840 192.764 0.842  0.966  -1.657 H6  A1IFH 14 
A1IFH H7  H7  H 0 1 N N N N N N 162.220 126.614 192.302 3.087  0.285  1.333  H7  A1IFH 15 
A1IFH H8  H8  H 0 1 N N N N N N 163.709 126.962 192.876 4.053  -0.523 0.247  H8  A1IFH 16 
A1IFH H10 H10 H 0 1 N N N N N N 165.013 133.124 193.751 -3.697 -0.118 0.101  H10 A1IFH 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 
A1IFH C1 C6  SING N N 1  
A1IFH C1 C2  SING N N 2  
A1IFH C3 C2  SING N N 3  
A1IFH C3 N4  SING N N 4  
A1IFH O7 C6  DOUB N N 5  
A1IFH C6 O8  SING N N 6  
A1IFH C2 O5  SING N N 7  
A1IFH C1 H1  SING N N 8  
A1IFH C1 H2  SING N N 9  
A1IFH C2 H3  SING N N 10 
A1IFH C3 H4  SING N N 11 
A1IFH C3 H5  SING N N 12 
A1IFH O5 H6  SING N N 13 
A1IFH N4 H7  SING N N 14 
A1IFH N4 H8  SING N N 15 
A1IFH 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 
A1IFH InChI            InChI                1.06  "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1" 
A1IFH InChIKey         InChI                1.06  YQGDEPYYFWUPGO-VKHMYHEASA-N                                         
A1IFH SMILES_CANONICAL CACTVS               3.385 "NC[C@@H](O)CC(O)=O"                                                
A1IFH SMILES           CACTVS               3.385 "NC[CH](O)CC(O)=O"                                                  
A1IFH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](CN)O)C(=O)O"                                              
A1IFH SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(CN)O)C(=O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IFH 
_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~{S})-4-azanyl-3-oxidanyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IFH "Create component" 2024-06-21 PDBE 
A1IFH "Initial release"  2025-07-02 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IFH 
_pdbx_chem_comp_synonyms.name         "(S)-GABOB" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
