data_LPG
# 
_chem_comp.id                                    LPG 
_chem_comp.name                                  L-PROPARGYLGLYCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         "2-AMINO-BUT-3-YNOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-13 
_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                        99.088 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     LPG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
LPG CB  CB  C 0 1 N N N 1.268  27.749 49.350 2.094  -0.219 0.292  CB  LPG 1  
LPG C   C   C 0 1 N N N 2.504  27.117 51.421 0.387  -1.778 1.114  C   LPG 2  
LPG O   O   O 0 1 N N N 3.361  26.283 51.798 0.073  -2.189 2.224  O   LPG 3  
LPG OXT OXT O 0 1 N Y N 1.512  27.475 52.092 0.484  -2.597 0.032  OXT LPG 4  
LPG N   N   N 0 1 N N N 3.657  27.110 49.190 0.508  0.473  1.965  N   LPG 5  
LPG CA  CA  C 0 1 N N S 2.644  27.753 50.049 0.708  -0.338 0.764  CA  LPG 6  
LPG CG  CG  C 0 1 N N N ?      ?      ?      3.225  -0.118 -0.099 CG  LPG 7  
LPG HXT HXT H 0 1 N Y N 1.511  27.019 52.925 0.283  -3.542 0.204  HXT LPG 8  
LPG H   1HN H 0 1 N N N 4.462  27.700 49.125 -0.427 0.677  2.240  H   LPG 9  
LPG H2  2HN H 0 1 N Y N 3.276  26.965 48.277 1.295  0.955  2.340  H2  LPG 10 
LPG HCA HCA H 0 1 N N N 3.001  28.782 50.207 0.000  0.000  0.000  HCA LPG 11 
LPG HCG HCG H 0 1 N N N -0.024 -0.534 -0.950 4.228  -0.029 -0.445 HCG LPG 12 
# 
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 
LPG CB  CA  SING N N 1  
LPG CB  CG  TRIP N N 2  
LPG C   O   DOUB N N 3  
LPG C   OXT SING N N 4  
LPG C   CA  SING N N 5  
LPG OXT HXT SING N N 6  
LPG N   CA  SING N N 7  
LPG N   H   SING N N 8  
LPG N   H2  SING N N 9  
LPG CA  HCA SING N N 10 
LPG CG  HCG SING N N 11 
# 
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 
LPG SMILES           ACDLabs              10.04 "O=C(O)C(C#C)N"                                                    
LPG InChI            InChI                1.02b "InChI=1/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1/f/h6H" 
LPG InChIKey         InChI                1.02b DSUAJFIEKRKPEE-KIBXGKIZDU                                          
LPG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C#C)C(O)=O"                                               
LPG SMILES           CACTVS               3.341 "N[CH](C#C)C(O)=O"                                                 
LPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#C[C@@H](C(=O)O)N"                                               
LPG SMILES           "OpenEye OEToolkits" 1.5.0 "C#CC(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 
LPG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-aminobut-3-ynoic acid" 
LPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminobut-3-ynoic acid" 
# 
