data_GAU
# 
_chem_comp.id                                    GAU 
_chem_comp.name                                  "(4S)-4-AMINO-5-HYDROXYPENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               GLU 
_chem_comp.pdbx_synonyms                         L-GLUTAMOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-02 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        133.146 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     GAU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2CV1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
GAU N   N   N 0 1 N N N Y Y N 41.085 82.355 52.173 1.579  1.399  -0.630 N   GAU 1  
GAU CA  CA  C 0 1 N N S Y N N 39.669 82.048 52.270 1.396  0.224  0.233  CA  GAU 2  
GAU CB  CB  C 0 1 N N N N N N 38.981 82.268 50.907 0.040  -0.420 -0.062 CB  GAU 3  
GAU CG  CG  C 0 1 N N N N N N 37.450 82.187 50.940 -1.079 0.547  0.328  CG  GAU 4  
GAU CD  CD  C 0 1 N N N N N N 36.795 82.707 49.665 -2.415 -0.087 0.037  CD  GAU 5  
GAU OE2 OE2 O 0 1 N N N N N N 36.679 83.945 49.465 -3.548 0.583  0.301  OE2 GAU 6  
GAU OE1 OE1 O 0 1 N N N N N N 36.399 81.862 48.853 -2.466 -1.198 -0.434 OE1 GAU 7  
GAU C   C   C 0 1 N N N Y N Y 39.502 80.601 52.703 2.511  -0.787 -0.040 C   GAU 8  
GAU O   OXT O 0 1 N N N Y N Y 38.265 80.421 53.352 3.768  -0.227 0.346  OXT GAU 9  
GAU H   H   H 0 1 N N N Y Y N 41.270 83.224 52.633 2.521  1.728  -0.476 H   GAU 10 
GAU H2  H2  H 0 1 N Y N Y Y N 41.346 82.426 51.210 1.539  1.068  -1.582 H2  GAU 11 
GAU HA  HA  H 0 1 N N N Y N N 39.202 82.714 53.011 1.432  0.532  1.278  HA  GAU 12 
GAU HB2 HB2 H 0 1 N N N N N N 39.323 81.456 50.249 -0.030 -0.646 -1.126 HB2 GAU 13 
GAU HB3 HB3 H 0 1 N N N N N N 39.256 83.272 50.551 -0.058 -1.340 0.513  HB3 GAU 14 
GAU HG2 HG2 H 0 1 N N N N N N 37.104 82.820 51.770 -1.009 0.774  1.392  HG2 GAU 15 
GAU HG3 HG3 H 0 1 N N N N N N 37.163 81.133 51.070 -0.981 1.468  -0.247 HG3 GAU 16 
GAU HE2 HE2 H 0 1 N N N N N N 36.257 84.093 48.627 -4.405 0.176  0.115  HE2 GAU 17 
GAU HO1 HO1 H 0 1 N Y N Y N Y 40.312 80.342 53.401 2.327  -1.695 0.535  HO1 GAU 18 
GAU HO2 HO2 H 0 1 N Y N Y N Y 39.542 79.952 51.816 2.532  -1.028 -1.103 HO2 GAU 19 
GAU OH  HXT H 0 1 N N N Y N Y 38.403 80.380 54.291 4.441  -0.895 0.158  HXT GAU 20 
# 
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 
GAU N   CA  SING N N 1  
GAU N   H   SING N N 2  
GAU N   H2  SING N N 3  
GAU CA  CB  SING N N 4  
GAU CA  C   SING N N 5  
GAU CA  HA  SING N N 6  
GAU CB  CG  SING N N 7  
GAU CB  HB2 SING N N 8  
GAU CB  HB3 SING N N 9  
GAU CG  CD  SING N N 10 
GAU CG  HG2 SING N N 11 
GAU CG  HG3 SING N N 12 
GAU CD  OE2 SING N N 13 
GAU CD  OE1 DOUB N N 14 
GAU OE2 HE2 SING N N 15 
GAU C   O   SING N N 16 
GAU C   HO1 SING N N 17 
GAU C   HO2 SING N N 18 
GAU O   OH  SING N N 19 
# 
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 
GAU SMILES           ACDLabs              10.04 "O=C(O)CCC(N)CO"                                                       
GAU SMILES_CANONICAL CACTVS               3.341 "N[C@H](CO)CCC(O)=O"                                                   
GAU SMILES           CACTVS               3.341 "N[CH](CO)CCC(O)=O"                                                    
GAU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)[C@@H](CO)N"                                                
GAU SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(CO)N"                                                     
GAU InChI            InChI                1.03  "InChI=1S/C5H11NO3/c6-4(3-7)1-2-5(8)9/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1" 
GAU InChIKey         InChI                1.03  JPYGFLFUDLRNKX-BYPYZUCNSA-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 
GAU "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-4-amino-5-hydroxypentanoic acid"  
GAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-amino-5-hydroxy-pentanoic 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 
GAU "Create component"  2005-06-02 RCSB 
GAU "Modify descriptor" 2011-06-04 RCSB 
GAU "Modify synonyms"   2021-03-01 PDBE 
GAU "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      GAU 
_pdbx_chem_comp_synonyms.name         L-GLUTAMOL 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
