data_GZJ # _chem_comp.id GZJ _chem_comp.name "(2S)-2-(acetylamino)butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-06 _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 145.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZJ _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 6DN8 _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 GZJ C2 C2 C 0 1 N N N N N N -17.506 138.406 130.805 2.904 1.377 0.343 C2 GZJ 1 GZJ N N N 0 1 N N N Y Y N -15.176 137.808 130.658 0.544 0.638 0.276 N GZJ 2 GZJ O1 O1 O 0 1 N N N N N N -16.257 137.440 132.602 2.061 -0.391 -0.975 O1 GZJ 3 GZJ O O O 0 1 N N N Y N Y -12.402 139.303 131.207 -1.897 1.589 0.357 O GZJ 4 GZJ C C C 0 1 N N N Y N Y -13.213 138.604 131.821 -1.848 0.470 -0.097 C GZJ 5 GZJ CA CA C 0 1 N N S Y N N -13.872 137.396 131.152 -0.522 -0.236 -0.219 CA GZJ 6 GZJ CB CB C 0 1 N N N N N N -13.019 136.834 130.010 -0.552 -1.523 0.608 CB GZJ 7 GZJ CG CG C 0 1 N N N N N N -11.607 136.467 130.443 0.746 -2.302 0.386 CG GZJ 8 GZJ C1 C1 C 0 1 N N N N N N -16.267 137.839 131.438 1.807 0.477 -0.166 C1 GZJ 9 GZJ OXT OXT O 0 1 N Y N Y N Y -13.055 138.576 133.099 -2.974 -0.144 -0.493 OXT GZJ 10 GZJ H1 H1 H 0 1 N N N N N N -18.330 138.392 131.534 2.488 2.089 1.056 H1 GZJ 11 GZJ H4 H2 H 0 1 N N N N N N -17.315 139.442 130.488 3.668 0.775 0.834 H2 GZJ 12 GZJ H3 H3 H 0 1 N N N N N N -17.781 137.800 129.929 3.349 1.917 -0.493 H3 GZJ 13 GZJ H H4 H 0 1 N N N Y Y N -15.263 138.079 129.699 0.341 1.332 0.922 H4 GZJ 14 GZJ HA H5 H 0 1 N N N Y N N -14.001 136.608 131.909 -0.335 -0.481 -1.265 H5 GZJ 15 GZJ H6 H6 H 0 1 N N N N N N -12.955 137.592 129.215 -0.650 -1.274 1.664 H6 GZJ 16 GZJ H7 H7 H 0 1 N N N N N N -13.510 135.931 129.618 -1.400 -2.134 0.299 H7 GZJ 17 GZJ H8 H8 H 0 1 N N N N N N -11.050 136.072 129.581 0.844 -2.552 -0.671 H8 GZJ 18 GZJ H9 H9 H 0 1 N N N N N N -11.098 137.362 130.829 1.594 -1.691 0.695 H9 GZJ 19 GZJ H10 H10 H 0 1 N Y N N N N -11.653 135.702 131.232 0.725 -3.219 0.975 H10 GZJ 20 GZJ HXT HXT H 0 1 N Y N Y N Y -12.314 139.120 133.339 -3.800 0.349 -0.395 HXT GZJ 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 GZJ CB CG SING N N 1 GZJ CB CA SING N N 2 GZJ N CA SING N N 3 GZJ N C1 SING N N 4 GZJ C2 C1 SING N N 5 GZJ CA C SING N N 6 GZJ O C DOUB N N 7 GZJ C1 O1 DOUB N N 8 GZJ C OXT SING N N 9 GZJ C2 H1 SING N N 10 GZJ C2 H4 SING N N 11 GZJ C2 H3 SING N N 12 GZJ N H SING N N 13 GZJ CA HA SING N N 14 GZJ CB H6 SING N N 15 GZJ CB H7 SING N N 16 GZJ CG H8 SING N N 17 GZJ CG H9 SING N N 18 GZJ CG H10 SING N N 19 GZJ 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 GZJ SMILES ACDLabs 12.01 "CC(NC(C(=O)O)CC)=O" GZJ InChI InChI 1.03 "InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1" GZJ InChIKey InChI 1.03 WZVZUKROCHDMDT-YFKPBYRVSA-N GZJ SMILES_CANONICAL CACTVS 3.385 "CC[C@H](NC(C)=O)C(O)=O" GZJ SMILES CACTVS 3.385 "CC[CH](NC(C)=O)C(O)=O" GZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C(=O)O)NC(=O)C" GZJ SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C(=O)O)NC(=O)C" # 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 GZJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(acetylamino)butanoic acid" GZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-acetamidobutanoic 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 GZJ "Create component" 2018-06-06 RCSB GZJ "Initial release" 2019-04-17 RCSB GZJ "Modify backbone" 2023-11-03 PDBE #