data_GHG # _chem_comp.id GHG _chem_comp.name "(2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-preferred name)" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-20 _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 162.144 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GHG _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 1RU9 _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 GHG N N N 0 1 N N N Y Y N 48.924 37.391 21.202 1.305 0.925 1.565 N GHG 1 GHG CA CA C 0 1 N N S Y N N 49.236 38.768 21.485 1.227 -0.134 0.550 CA GHG 2 GHG C C C 0 1 N N N Y N Y 48.858 39.767 20.447 2.456 -0.085 -0.321 C GHG 3 GHG O O O 0 1 N N N Y N Y 48.567 39.454 19.297 3.121 0.922 -0.372 O GHG 4 GHG CB CB C 0 1 N N N N N N 50.670 38.950 22.135 -0.018 0.078 -0.314 CB GHG 5 GHG CG CG C 0 1 N N S N N N 51.498 37.761 22.674 -1.271 -0.094 0.547 CG GHG 6 GHG OG1 OG1 O 0 1 N N N N N N 52.624 38.538 22.953 -1.353 -1.446 1.003 OG1 GHG 7 GHG CD CD C 0 1 N N N N N N 52.112 36.636 21.812 -2.493 0.234 -0.272 CD GHG 8 GHG OE1 OE1 O 0 1 N N N N N N 51.596 36.295 20.741 -3.304 -0.631 -0.524 OE1 GHG 9 GHG NE2 NE2 N 0 1 N N N N N N 53.158 35.905 22.232 -2.683 1.490 -0.725 NE2 GHG 10 GHG H H H 0 1 N N N Y Y N 49.222 36.818 21.965 2.083 0.771 2.189 H GHG 11 GHG H2 H2 H 0 1 N Y N Y Y N 47.937 37.292 21.077 1.361 1.836 1.135 H2 GHG 12 GHG HA HA H 0 1 N N N Y N N 48.525 39.047 22.276 1.168 -1.105 1.041 HA GHG 13 GHG HB2 HB2 H 0 1 N N N N N N 51.290 39.402 21.347 -0.002 1.084 -0.734 HB2 GHG 14 GHG HB3 HB3 H 0 1 N N N N N N 50.515 39.611 23.000 -0.029 -0.653 -1.122 HB3 GHG 15 GHG HG HG H 0 1 N N N N N N 50.854 37.185 23.355 -1.218 0.576 1.405 HG GHG 16 GHG HG1 HG1 H 0 1 N N N N N N 53.307 37.987 23.316 -1.404 -2.099 0.292 HG1 GHG 17 GHG HE21 HE21 H 0 0 N N N N N N 53.479 35.132 21.685 -2.033 2.181 -0.523 HE21 GHG 18 GHG HE22 HE22 H 0 0 N N N N N N 53.615 36.134 23.091 -3.469 1.701 -1.252 HE22 GHG 19 GHG OXT OXT O 0 1 N Y N Y N Y 48.764 41.189 20.568 2.812 -1.162 -1.039 OXT GHG 20 GHG HXT HXT H 0 1 N Y N Y N Y 48.499 41.561 19.735 3.608 -1.083 -1.583 HXT GHG 21 # 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 GHG N CA SING N N 1 GHG N H SING N N 2 GHG N H2 SING N N 3 GHG CA C SING N N 4 GHG CA CB SING N N 5 GHG CA HA SING N N 6 GHG C O DOUB N N 7 GHG CB CG SING N N 8 GHG CB HB2 SING N N 9 GHG CB HB3 SING N N 10 GHG CG OG1 SING N N 11 GHG CG CD SING N N 12 GHG CG HG SING N N 13 GHG OG1 HG1 SING N N 14 GHG CD OE1 DOUB N N 15 GHG CD NE2 SING N N 16 GHG NE2 HE21 SING N N 17 GHG NE2 HE22 SING N N 18 GHG C OXT SING N N 19 GHG OXT HXT SING N N 20 # 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 GHG SMILES ACDLabs 12.01 "O=C(N)C(O)CC(C(=O)O)N" GHG SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C[C@H](O)C(N)=O)C(O)=O" GHG SMILES CACTVS 3.370 "N[CH](C[CH](O)C(N)=O)C(O)=O" GHG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)[C@@H](C(=O)N)O" GHG SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)C(C(=O)N)O" GHG InChI InChI 1.03 "InChI=1S/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/t2-,3-/m0/s1" GHG InChIKey InChI 1.03 VTJRNXQBJNWLRA-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 GHG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-preferred name)" GHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4S)-2,5-bis(azanyl)-4-hydroxy-5-oxo-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 GHG "Create component" 2004-01-20 RCSB GHG "Modify descriptor" 2011-06-04 RCSB GHG "Modify backbone" 2023-11-03 PDBE #