data_A3B
# 
_chem_comp.id                                    A3B 
_chem_comp.name                                  D-VINYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        101.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A3B 
_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        1TZJ 
_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 
A3B CAA  CAA  C 0  1 N N N 11.308 34.142 112.760 2.341  0.521  0.534  CAA  A3B 1  
A3B CAE  CAE  C 0  1 N N N 11.628 33.383 111.636 1.220  0.932  -0.005 CAE  A3B 2  
A3B CAG  CAG  C 0  1 N N R 10.512 32.717 110.830 0.275  -0.061 -0.630 CAG  A3B 3  
A3B CAF  CAF  C 0  1 N N N 10.646 31.201 110.937 -1.090 0.084  -0.008 CAF  A3B 4  
A3B OAD  OAD  O -1 1 N N N 9.807  30.611 111.652 -1.793 1.120  -0.247 OAD  A3B 5  
A3B OAC  OAC  O 0  1 N N N 11.575 30.668 110.291 -1.542 -0.831 0.758  OAC  A3B 6  
A3B NAB  NAB  N 1  1 N N N 10.604 33.094 109.412 0.775  -1.423 -0.402 NAB  A3B 7  
A3B HAA1 1HAA H 0  0 N N N 12.113 34.622 113.341 2.587  -0.531 0.531  HAA1 A3B 8  
A3B HAA2 2HAA H 0  0 N N N 10.338 34.382 113.228 3.018  1.233  0.982  HAA2 A3B 9  
A3B HAE  HAE  H 0  1 N N N 12.703 33.313 111.398 0.973  1.984  -0.002 HAE  A3B 10 
A3B HAG  HAG  H 0  1 N N N 9.531  33.053 111.240 0.207  0.126  -1.702 HAG  A3B 11 
A3B HAB1 1HAB H 0  0 N N N 11.525 32.890 109.025 0.838  -1.597 0.590  HAB1 A3B 12 
A3B HAB2 2HAB H 0  0 N N N 9.860  32.650 108.874 1.689  -1.520 -0.818 HAB2 A3B 13 
A3B HAB3 3HAB H 0  0 N N N 10.608 34.107 109.289 0.142  -2.089 -0.820 HAB3 A3B 14 
# 
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 
A3B CAA CAE  DOUB N N 1  
A3B CAA HAA1 SING N N 2  
A3B CAA HAA2 SING N N 3  
A3B CAE CAG  SING N N 4  
A3B CAE HAE  SING N N 5  
A3B CAG CAF  SING N N 6  
A3B CAG NAB  SING N N 7  
A3B CAG HAG  SING N N 8  
A3B CAF OAD  SING N N 9  
A3B CAF OAC  DOUB N N 10 
A3B NAB HAB1 SING N N 11 
A3B NAB HAB2 SING N N 12 
A3B NAB HAB3 SING N N 13 
# 
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 
A3B SMILES           ACDLabs              10.04 [O-]C(=O)C(\C=C)[NH3+]                                             
A3B InChI            InChI                1.02b InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1/f/h5H 
A3B InChIKey         InChI                1.02b RQVLGLPAZTUBKX-SDDXLTQWDQ                                          
A3B SMILES_CANONICAL CACTVS               3.341 [NH3+][C@H](C=C)C([O-])=O                                          
A3B SMILES           CACTVS               3.341 [NH3+][CH](C=C)C([O-])=O                                           
A3B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C[C@H](C(=O)[O-])[NH3+]                                          
A3B SMILES           "OpenEye OEToolkits" 1.5.0 C=CC(C(=O)[O-])[NH3+]                                              
# 
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 
A3B "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-ammoniobut-3-enoate   
A3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-azaniumylbut-3-enoate 
# 
