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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h9,11H 
52A InChIKey         InChI                1.02b XZFMJVJDSYRWDQ-DLXCMKBZDS                                                                             
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                                                                              
# 
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" 
# 
