data_LPG
#

_chem_comp.id                                   LPG
_chem_comp.name                                 "(2S)-2-aminobut-3-ynoic acid"
_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; 2-amino-3-butynoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-02-13
_chem_comp.pdbx_modified_date                   2022-02-22
_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       Corina
_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  -1.449   0.428  -0.015  CB   LPG   1  
LPG  C    C    C  0  1  N  N  N   2.504  27.117  51.421   0.962   0.111  -0.001  C    LPG   2  
LPG  O    O    O  0  1  N  N  N   3.361  26.283  51.798   1.480  -0.512   0.895  O    LPG   3  
LPG  OXT  OXT  O  0  1  N  Y  N   1.512  27.475  52.092   1.554   1.218  -0.478  OXT  LPG   4  
LPG  N    N    N  0  1  N  N  N   3.657  27.110  49.190  -0.540  -1.779  -0.274  N    LPG   5  
LPG  CA   CA   C  0  1  N  N  S   2.644  27.753  50.049  -0.344  -0.358  -0.588  CA   LPG   6  
LPG  CG   CG   C  0  1  N  N  N       ?       ?       ?  -2.331   1.055   0.442  CG   LPG   7  
LPG  HXT  HXT  H  0  1  N  Y  N   1.511  27.019  52.925   2.392   1.477  -0.072  HXT  LPG   8  
LPG  H    H    H  0  1  N  N  N   4.543  27.119  49.654  -0.561  -1.930   0.723  H    LPG   9  
LPG  H2   H2   H  0  1  N  Y  N   3.387  26.165  49.006  -1.377  -2.134  -0.711  H2   LPG  10  
LPG  HCA  HCA  H  0  1  N  N  N   2.935  28.804  50.196  -0.325  -0.224  -1.669  HCA  LPG  11  
LPG  HCG  HCG  H  0  1  N  N  N  -0.024  -0.534  -0.950  -3.119   1.615   0.850  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               12.01  "C#CC(N)C(=O)O"  
LPG  InChI             InChI                 1.03   "InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1"  
LPG  InChIKey          InChI                 1.03   DSUAJFIEKRKPEE-VKHMYHEASA-N  
LPG  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](C#C)C(O)=O"  
LPG  SMILES            CACTVS                3.385  "N[CH](C#C)C(O)=O"  
LPG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C#C[C@@H](C(=O)O)N"  
LPG  SMILES            "OpenEye OEToolkits"  2.0.7  "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               12.01  "(2S)-2-aminobut-3-ynoic acid"  
LPG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-azanylbut-3-ynoic acid"  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  LPG  "2-AMINO-BUT-3-YNOIC ACID"  ?       ?  
2  LPG  "2-amino-3-butynoic acid"   AUTHOR  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LPG  "Create component"   2001-02-13  RCSB  
LPG  "Modify descriptor"  2011-06-04  RCSB  
LPG  "Modify synonyms"    2021-03-01  PDBE  
LPG  "Modify name"        2022-02-22  RCSB  
##
