data_52A # _chem_comp.id 52A _chem_comp.name "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2R,4R-APDC" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-16 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.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 52A N N N 0 1 N N N 16.106 20.778 11.483 -0.787 -4.629 1.337 N 52A 1 52A CA CA C 0 1 N N R 17.482 20.334 11.665 -1.681 -3.508 1.093 CA 52A 2 52A C C C 0 1 N N N 17.604 19.797 13.084 -2.984 -4.114 0.635 C 52A 3 52A O O O 0 1 N N N 18.310 18.788 13.308 -3.536 -3.871 -0.428 O 52A 4 52A OXT OXT O 0 1 N N N 16.993 20.366 14.009 -3.469 -4.969 1.568 OXT 52A 5 52A CB1 CB1 C 0 1 N N N 18.458 21.484 11.435 -1.139 -2.544 0.045 CB1 52A 6 52A CB2 CB2 C 0 1 N N N 17.891 19.268 10.637 -1.897 -2.636 2.332 CB2 52A 7 52A CG1 CG1 C 0 1 N N R 19.698 20.745 10.948 -1.838 -1.247 0.413 CG1 52A 8 52A NG2 NG2 N 0 1 N N N 19.227 19.632 10.132 -1.818 -1.241 1.875 NG2 52A 9 52A CD CD C 0 1 N N N 20.563 21.679 10.109 -1.098 -0.039 -0.048 CD 52A 10 52A OE1 OE1 O 0 1 N N N 21.695 21.291 9.732 -0.591 0.797 0.686 OE1 52A 11 52A OE2 OE2 O 0 1 N N N 20.126 22.819 9.809 -1.062 0.013 -1.402 OE2 52A 12 52A HN1 1HN H 0 1 N N N 15.667 20.880 12.376 -0.227 -4.962 0.579 HN1 52A 13 52A HN2 2HN H 0 1 N N N 16.100 21.657 11.007 -0.907 -5.156 2.177 HN2 52A 14 52A HOXT HOXT H 0 0 N N N 17.164 19.914 14.827 -4.318 -5.373 1.289 HOXT 52A 15 52A HB11 1HB1 H 0 0 N N N 18.084 22.202 10.690 -1.370 -2.849 -0.982 HB11 52A 16 52A HB12 2HB1 H 0 0 N N N 18.633 22.102 12.328 -0.048 -2.437 0.123 HB12 52A 17 52A HB21 1HB2 H 0 0 N N N 17.922 18.276 11.111 -2.863 -2.829 2.812 HB21 52A 18 52A HB22 2HB2 H 0 0 N N N 17.164 19.226 9.813 -1.116 -2.788 3.086 HB22 52A 19 52A HG1 HG1 H 0 1 N N N 20.306 20.388 11.792 -2.864 -1.214 0.031 HG1 52A 20 52A HNG2 HNG2 H 0 0 N N N 19.852 18.855 10.209 -2.589 -0.690 2.249 HNG2 52A 21 52A HOE2 HOE2 H 0 0 N N N 20.773 23.279 9.287 -0.580 0.803 -1.726 HOE2 52A 22 # # 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 52A N CA SING N N 1 52A CA C SING N N 2 52A CA CB1 SING N N 3 52A CA CB2 SING N N 4 52A C O DOUB N N 5 52A C OXT SING N N 6 52A CB1 CG1 SING N N 7 52A CB2 NG2 SING N N 8 52A CG1 NG2 SING N N 9 52A CG1 CD SING N N 10 52A CD OE1 DOUB N N 11 52A CD OE2 SING N N 12 52A N HN1 SING N N 13 52A N HN2 SING N N 14 52A OXT HOXT SING N N 15 52A CB1 HB11 SING N N 16 52A CB1 HB12 SING N N 17 52A CB2 HB21 SING N N 18 52A CB2 HB22 SING N N 19 52A CG1 HG1 SING N N 20 52A NG2 HNG2 SING N N 21 52A OE2 HOE2 SING N N 22 # # 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 52A SMILES ACDLabs 10.04 "O=C(O)C1(N)CC(C(=O)O)NC1" 52A SMILES_CANONICAL CACTVS 3.341 "N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O" 52A SMILES CACTVS 3.341 "N[C]1(CN[CH](C1)C(O)=O)C(O)=O" 52A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](NC[C@]1(C(=O)O)N)C(=O)O" 52A SMILES "OpenEye OEToolkits" 1.5.0 "C1C(NCC1(C(=O)O)N)C(=O)O" 52A InChI InChI 1.03 "InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1" 52A InChIKey InChI 1.03 XZFMJVJDSYRWDQ-AWFVSMACSA-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 52A "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" 52A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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 52A "Create component" 2007-07-16 EBI 52A "Modify descriptor" 2011-06-04 RCSB 52A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 52A _pdbx_chem_comp_synonyms.name "2R,4R-APDC" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##