data_8LJ # _chem_comp.id 8LJ _chem_comp.name "(2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _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 113.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LJ _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 5URT _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 8LJ C C C 0 1 N N N Y N Y -22.668 9.850 -13.740 1.299 -0.115 0.017 C 8LJ 1 8LJ N N N 0 1 N N N Y Y N -22.596 7.783 -15.182 -0.910 -0.931 -0.650 N 8LJ 2 8LJ O O O 0 1 N N N Y N Y -22.621 10.150 -12.545 1.363 -1.068 0.756 O 8LJ 3 8LJ CA CA C 0 1 N N S Y N N -21.842 8.687 -14.258 -0.002 0.226 -0.662 CA 8LJ 4 8LJ CB CB C 0 1 N N N N N N -20.717 9.165 -15.034 -0.764 1.301 0.138 CB 8LJ 5 8LJ CG CG C 0 1 N N N N N N -20.715 8.805 -16.294 -2.056 0.617 0.526 CG 8LJ 6 8LJ CD CD C 0 1 N N N N N N -21.863 7.919 -16.527 -2.055 -0.604 0.048 CD 8LJ 7 8LJ OXT O1 O 0 1 N Y N Y N Y -23.426 10.478 -14.562 2.386 0.644 -0.196 O1 8LJ 8 8LJ HA H5 H 0 1 N N N Y N N -21.479 8.101 -13.401 0.177 0.561 -1.684 H5 8LJ 9 8LJ H6 H2 H 0 1 N N N N N N -19.796 8.783 -14.569 -0.201 1.588 1.026 H2 8LJ 10 8LJ H3 H3 H 0 1 N N N N N N -19.991 9.109 -17.036 -2.853 1.064 1.102 H3 8LJ 11 8LJ H4 H4 H 0 1 N N N N N N -22.139 7.453 -17.462 -2.873 -1.294 0.194 H4 8LJ 12 8LJ HXT H1 H 0 1 N Y N Y N Y -23.900 11.159 -14.099 3.197 0.388 0.265 H1 8LJ 13 8LJ H H6 H 0 1 N Y N Y Y N -23.548 8.077 -15.266 -0.733 -1.788 -1.070 H6 8LJ 14 8LJ H7 H7 H 0 1 N N N N N N -20.719 10.264 -14.994 -0.963 2.173 -0.486 H7 8LJ 15 # 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 8LJ CD CG DOUB N N 1 8LJ CD N SING N N 2 8LJ CG CB SING N N 3 8LJ N CA SING N N 4 8LJ CB CA SING N N 5 8LJ CA C SING N N 6 8LJ C O DOUB N N 7 8LJ C OXT SING N N 8 8LJ CA HA SING N N 9 8LJ CB H6 SING N N 10 8LJ CG H3 SING N N 11 8LJ CD H4 SING N N 12 8LJ OXT HXT SING N N 13 8LJ N H SING N N 14 8LJ CB H7 SING N N 15 # 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 8LJ SMILES ACDLabs 12.01 "C(=O)(O)C1NC=CC1" 8LJ InChI InChI 1.03 "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1,3-4,6H,2H2,(H,7,8)/t4-/m0/s1" 8LJ InChIKey InChI 1.03 NXOIMAMHRHDCFR-BYPYZUCNSA-N 8LJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CC=CN1" 8LJ SMILES CACTVS 3.385 "OC(=O)[CH]1CC=CN1" 8LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C=CN[C@@H]1C(=O)O" 8LJ SMILES "OpenEye OEToolkits" 2.0.6 "C1C=CNC1C(=O)O" # 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 8LJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid" 8LJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2,3-dihydro-1~{H}-pyrrole-2-carboxylic 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 8LJ "Create component" 2017-02-13 RCSB 8LJ "Modify formula" 2017-02-14 RCSB 8LJ "Initial release" 2018-02-14 RCSB 8LJ "Modify backbone" 2023-11-03 PDBE #