data_FGL
# 
_chem_comp.id                                    FGL 
_chem_comp.name                                  "2-AMINOPROPANEDIOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        119.076 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     FGL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1E33 
_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 
FGL N   N   N 0 1 N N N 20.097 36.998 -18.653 1.757  0.813  -0.023 N   FGL 1  
FGL CA  CA  C 0 1 N N N 20.841 37.893 -19.550 0.293  0.702  -0.000 CA  FGL 2  
FGL C   C   C 0 1 N N N 20.136 39.077 -20.226 -0.172 -0.050 -1.220 C   FGL 3  
FGL O   O   O 0 1 N N N 20.555 40.225 -20.014 0.538  -0.890 -1.719 O   FGL 4  
FGL OXT OXT O 0 1 N Y N 19.066 38.853 -21.003 -1.377 0.212  -1.751 OXT FGL 5  
FGL OG1 OG1 O 0 1 N N N 22.354 36.038 -20.169 -1.323 0.231  1.804  OG1 FGL 6  
FGL OG2 OG2 O 0 1 N N N 22.064 38.048 -21.490 0.590  -0.871 1.727  OG2 FGL 7  
FGL CB  CB  C 0 1 N N N 21.496 36.989 -20.688 -0.135 -0.036 1.240  CB  FGL 8  
FGL H2  2H  H 0 1 N Y N 20.565 36.211 -18.203 2.004  1.219  -0.913 H2  FGL 9  
FGL H   1H  H 0 1 N N N 19.285 36.641 -19.157 2.119  -0.128 -0.023 H   FGL 10 
FGL HA  HA  H 0 1 N N N 21.547 38.408 -18.857 -0.146 1.700  0.000  HA  FGL 11 
FGL HXT HXT H 0 1 N Y N 18.629 39.585 -21.421 -1.675 -0.271 -2.534 HXT FGL 12 
FGL HG1 HG1 H 0 1 N N N 22.744 35.499 -20.847 -1.598 -0.243 2.601  HG1 FGL 13 
# 
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 
FGL N   CA  SING N N 1  
FGL N   H2  SING N N 2  
FGL N   H   SING N N 3  
FGL CA  C   SING N N 4  
FGL CA  CB  SING N N 5  
FGL CA  HA  SING N N 6  
FGL C   O   DOUB N N 7  
FGL C   OXT SING N N 8  
FGL OXT HXT SING N N 9  
FGL OG1 CB  SING N N 10 
FGL OG1 HG1 SING N N 11 
FGL OG2 CB  DOUB N N 12 
# 
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 
FGL SMILES           ACDLabs              10.04 "O=C(O)C(N)C(=O)O"                                                
FGL InChI            InChI                1.02b "InChI=1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/f/h5,7H" 
FGL InChIKey         InChI                1.02b JINBYESILADKFW-AOTPWWKUCF                                         
FGL SMILES_CANONICAL CACTVS               3.341 "NC(C(O)=O)C(O)=O"                                                
FGL SMILES           CACTVS               3.341 "NC(C(O)=O)C(O)=O"                                                
FGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)(C(=O)O)N"                                              
FGL SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)(C(=O)O)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 
FGL "SYSTEMATIC NAME" ACDLabs              10.04 "aminopropanedioic acid"   
FGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminopropanedioic acid" 
# 
