data_XPC
# 
_chem_comp.id                                    XPC 
_chem_comp.name                                  "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_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                    2009-01-07 
_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                       X 
_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.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 11.966 -7.083 -16.036 -1.180 -1.918 0.676  N   XPC 1  
XPC CB  CB  C 0 1 N N R 10.948 -6.947 -17.062 -0.854 -0.798 -0.216 CB  XPC 2  
XPC CG  CG  C 0 1 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 8.623  -6.139 -17.252 -1.844 1.404  0.044  ND  XPC 4  
XPC CE  CE  C 0 1 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 10.926 -5.475 -17.518 0.141  0.165  0.471  CA  XPC 6  
XPC C   C   C 0 1 N N N 11.954 -5.098 -18.566 1.543  -0.073 -0.027 C   XPC 7  
XPC O   O   O 0 1 N N N 11.806 -5.396 -19.718 1.768  -0.986 -0.786 O   XPC 8  
XPC HN  HN  H 0 1 N N N 12.869 -7.114 -16.464 -1.865 -2.528 0.256  HN  XPC 9  
XPC HB  HB  H 0 1 N 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 9.551  -6.877 -15.399 -2.298 0.102  -1.562 HG  XPC 11 
XPC HGA HGA H 0 1 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 8.057  -6.653 -17.897 -2.287 2.111  -0.524 HND XPC 13 
XPC HE  HE  H 0 1 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 9.218  -4.099 -17.817 -0.056 2.327  0.742  HEA XPC 15 
XPC HA  HA  H 0 1 N N N 11.210 -4.871 -16.644 0.093  0.060  1.555  HA  XPC 16 
XPC HNA HNA H 0 1 N Y N 11.919 -6.301 -15.414 -0.349 -2.429 0.933  HNA XPC 17 
XPC OXT OXT O 0 1 N Y N 13.123 -4.373 -18.174 2.543  0.729  0.371  OXT XPC 18 
XPC HXT HXT H 0 1 N Y N 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   HN  SING N N 1  
XPC N   HNA 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              10.04 "O=C(O)C1CNCC1N"                                                                    
XPC InChI            InChI                1.02b "InChI=1/C5H10N2O2/c6-4-2-7-1-3(4)5(8)9/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4-/m0/s1/f/h8H" 
XPC InChIKey         InChI                1.02b RMNHPXDNGOBDOT-HMRSIXOEDD                                                           
XPC SMILES_CANONICAL CACTVS               3.341 "N[C@H]1CNC[C@@H]1C(O)=O"                                                           
XPC SMILES           CACTVS               3.341 "N[CH]1CNC[CH]1C(O)=O"                                                              
XPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](CN1)N)C(=O)O"                                                       
XPC SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(CN1)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 
XPC "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid" 
XPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid" 
# 
