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 ? #