data_3GL # _chem_comp.id 3GL _chem_comp.name "(2S,4S)-2-amino-4-hydroxy-pentanedioic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O5" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms 4-HYDROXY-GLUTAMIC-ACID _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-03 _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 163.129 _chem_comp.one_letter_code E _chem_comp.three_letter_code 3GL _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 2ZJP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3GL N N N 0 1 N N N Y Y N 127.802 83.614 112.343 1.326 0.899 1.589 N 3GL 1 3GL CA CA C 0 1 N N S Y N N 128.473 84.411 113.268 1.257 -0.141 0.554 CA 3GL 2 3GL C C C 0 1 N N N Y N Y 128.744 83.775 114.455 2.487 -0.069 -0.314 C 3GL 3 3GL CB CB C 0 1 N N N N N N 127.689 85.750 113.503 0.011 0.079 -0.307 CB 3GL 4 3GL CG CG C 0 1 N N S N N N 127.458 86.557 112.239 -1.242 -0.117 0.549 CG 3GL 5 3GL OH OH O 0 1 N N N N N N 128.567 86.867 111.506 -1.316 -1.478 0.979 OH 3GL 6 3GL CD CD C 0 1 N N N N N N 126.504 87.850 112.609 -2.464 0.219 -0.266 CD 3GL 7 3GL OE1 OE1 O 0 1 N N N N N N 126.885 88.903 112.391 -2.661 1.476 -0.693 OE1 3GL 8 3GL OE2 OE2 O 0 1 N N N N N N 125.691 87.642 113.352 -3.267 -0.643 -0.534 OE2 3GL 9 3GL O O O 0 1 N Y N Y N Y 129.785 83.838 114.815 3.145 0.944 -0.345 O 3GL 10 3GL OXT OXT O 0 1 N Y N Y N Y 127.905 83.099 115.213 2.850 -1.129 -1.052 OXT 3GL 11 3GL H HN1 H 0 1 N N N Y Y N 127.641 84.137 111.506 1.377 1.818 1.176 HN1 3GL 12 3GL H2 HN2 H 0 1 N Y N Y Y N 128.357 82.810 112.132 0.545 0.830 2.224 HN2 3GL 13 3GL HA HA H 0 1 N N N Y N N 129.456 84.639 112.829 1.203 -1.122 1.027 HA 3GL 14 3GL HB1C HB1C H 0 0 N N N N N N 126.707 85.499 113.931 0.022 1.093 -0.709 HB1C 3GL 15 3GL HB2C HB2C H 0 0 N N N N N N 128.304 86.370 114.173 0.006 -0.637 -1.129 HB2C 3GL 16 3GL HG HG H 0 1 N N N N N N 126.931 85.903 111.529 -1.194 0.538 1.419 HG 3GL 17 3GL HH HH H 0 1 N N N N N N 128.331 86.939 110.589 -1.361 -2.117 0.256 HH 3GL 18 3GL HE1 HE1 H 0 1 N Y N N N N 126.411 89.529 112.926 -3.459 1.644 -1.212 HE1 3GL 19 3GL HXT HXT H 0 1 N Y N Y N Y 128.364 82.767 115.976 3.647 -1.035 -1.593 HXT 3GL 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 3GL N CA SING N N 1 3GL CA C SING N N 2 3GL CA CB SING N N 3 3GL C O DOUB N N 4 3GL CB CG SING N N 5 3GL CG OH SING N N 6 3GL CG CD SING N N 7 3GL CD OE1 SING N N 8 3GL CD OE2 DOUB N N 9 3GL C OXT SING N N 10 3GL N H SING N N 11 3GL N H2 SING N N 12 3GL CA HA SING N N 13 3GL CB HB1C SING N N 14 3GL CB HB2C SING N N 15 3GL CG HG SING N N 16 3GL OH HH SING N N 17 3GL OE1 HE1 SING N N 18 3GL OXT HXT 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 3GL SMILES ACDLabs 10.04 "O=C(O)C(N)CC(O)C(=O)O" 3GL SMILES_CANONICAL CACTVS 3.352 "N[C@@H](C[C@H](O)C(O)=O)C(O)=O" 3GL SMILES CACTVS 3.352 "N[CH](C[CH](O)C(O)=O)C(O)=O" 3GL SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@@H](C(=O)O)N)[C@@H](C(=O)O)O" 3GL SMILES "OpenEye OEToolkits" 1.6.1 "C(C(C(=O)O)N)C(C(=O)O)O" 3GL InChI InChI 1.03 "InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1" 3GL InChIKey InChI 1.03 HBDWQSHEVMSFGY-HRFVKAFMSA-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 3GL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,4S)-2-amino-4-hydroxypentanedioic acid (non-preferred name)" 3GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,4S)-2-amino-4-hydroxy-pentanedioic 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 3GL "Create component" 2010-11-03 EBI 3GL "Modify descriptor" 2011-06-04 RCSB 3GL "Modify one letter code" 2019-10-07 PDBE 3GL "Modify synonyms" 2021-03-01 PDBE 3GL "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3GL _pdbx_chem_comp_synonyms.name 4-HYDROXY-GLUTAMIC-ACID _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #