data_XPC # _chem_comp.id XPC _chem_comp.name "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3R,4S)-3-Aminopyrrolidine-4-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-05 _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 130.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XPC _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 3C3H _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 XPC N N N 0 1 N N N Y Y N 11.966 -7.083 -16.036 -1.180 -1.918 0.676 N XPC 1 XPC CB CB C 0 1 N N R Y N N 10.948 -6.947 -17.062 -0.854 -0.798 -0.216 CB XPC 2 XPC CG CG C 0 1 N N N N N N 9.553 -7.108 -16.474 -2.110 0.051 -0.489 CG XPC 3 XPC ND ND N 0 1 N N N N N N 8.623 -6.139 -17.252 -1.844 1.404 0.044 ND XPC 4 XPC CE CE C 0 1 N N N N N N 9.501 -5.145 -18.007 -0.367 1.561 0.032 CE XPC 5 XPC CA CA C 0 1 N N S Y N N 10.926 -5.475 -17.518 0.141 0.165 0.471 CA XPC 6 XPC C C C 0 1 N N N Y N Y 11.954 -5.098 -18.566 1.543 -0.073 -0.027 C XPC 7 XPC O O O 0 1 N N N Y N Y 11.806 -5.396 -19.718 1.768 -0.986 -0.786 O XPC 8 XPC H HN H 0 1 N N N Y Y N 12.871 -6.973 -16.447 -1.865 -2.528 0.256 HN XPC 9 XPC HB HB H 0 1 N N N Y N N 11.173 -7.688 -17.843 -0.438 -1.169 -1.153 HB XPC 10 XPC HG HG H 0 1 N N N N N N 9.558 -6.857 -15.403 -2.298 0.102 -1.562 HG XPC 11 XPC HGA HGA H 0 1 N N N N N N 9.207 -8.146 -16.589 -2.971 -0.386 0.018 HGA XPC 12 XPC HND HND H 0 1 N N N N N N 8.057 -6.653 -17.897 -2.287 2.111 -0.524 HND XPC 13 XPC HE HE H 0 1 N N N N N N 9.409 -5.273 -19.096 -0.014 1.801 -0.971 HE XPC 14 XPC HEA HEA H 0 1 N N N N N N 9.226 -4.106 -17.773 -0.056 2.327 0.742 HEA XPC 15 XPC HA HA H 0 1 N N N Y N N 11.210 -4.871 -16.644 0.093 0.060 1.555 HA XPC 16 XPC H2 HNA H 0 1 N Y N Y Y N 11.830 -6.381 -15.337 -0.349 -2.429 0.933 HNA XPC 17 XPC OXT OXT O 0 1 N Y N Y N Y 13.123 -4.373 -18.174 2.543 0.729 0.371 OXT XPC 18 XPC HXT HXT H 0 1 N Y N Y N Y 13.667 -4.212 -18.936 3.425 0.537 0.025 HXT XPC 19 # 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 XPC N H SING N N 1 XPC N H2 SING N N 2 XPC CB N SING N N 3 XPC CB CG SING N N 4 XPC CG HGA SING N N 5 XPC ND CG SING N N 6 XPC ND HND SING N N 7 XPC CE ND SING N N 8 XPC CE HE SING N N 9 XPC CE CA SING N N 10 XPC CA CB SING N N 11 XPC CA HA SING N N 12 XPC C CA SING N N 13 XPC C OXT SING N N 14 XPC O C DOUB N N 15 XPC HB CB SING N N 16 XPC HG CG SING N N 17 XPC HEA CE SING N N 18 XPC 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 XPC SMILES ACDLabs 12.01 "O=C(O)C1CNCC1N" XPC SMILES_CANONICAL CACTVS 3.370 "N[C@H]1CNC[C@@H]1C(O)=O" XPC SMILES CACTVS 3.370 "N[CH]1CNC[CH]1C(O)=O" XPC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H]([C@H](CN1)N)C(=O)O" XPC SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(CN1)N)C(=O)O" XPC InChI InChI 1.03 "InChI=1S/C5H10N2O2/c6-4-2-7-1-3(4)5(8)9/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4-/m0/s1" XPC InChIKey InChI 1.03 RMNHPXDNGOBDOT-IMJSIDKUSA-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 XPC "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid" XPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,4R)-4-azanylpyrrolidine-3-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 XPC "Create component" 2008-02-05 RCSB XPC "Modify descriptor" 2011-06-04 RCSB XPC "Modify synonyms" 2021-03-13 RCSB XPC "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XPC _pdbx_chem_comp_synonyms.name "(3R,4S)-3-Aminopyrrolidine-4-carboxylic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #