data_NAK
# 
_chem_comp.id                                    NAK 
_chem_comp.name                                  AMINO-ACRYLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-IMINIOPROPANOATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-30 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        87.077 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NAK 
_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        1TZM 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
NAK OXT  OAC  O -1 1 N Y N Y N Y 11.453 30.981 110.636 -1.279 1.158  0.000  OAC  NAK 1  
NAK C    CAF  C 0  1 N N N Y N Y 11.172 32.055 110.106 -0.767 0.048  0.000  CAF  NAK 2  
NAK O    OAD  O 0  1 N N N Y N Y 11.726 33.076 110.509 -1.473 -0.950 0.000  OAD  NAK 3  
NAK CA   CAG  C 0  1 N N N Y N N 10.138 32.101 108.978 0.709  -0.088 0.000  CAG  NAK 4  
NAK CAE  CAE  C 0  1 N N N N N N 9.784  33.315 108.399 1.579  1.143  0.000  CAE  NAK 5  
NAK N    NAB  N 1  1 N N N Y Y N 9.555  30.962 108.610 1.245  -1.250 0.000  NAB  NAK 6  
NAK HAE1 HAE1 H 0  0 N N N N N N 10.713 33.818 108.043 1.789  1.440  -1.028 HAE1 NAK 7  
NAK HAE2 HAE2 H 0  0 N Y N N N N 9.031  33.349 107.577 1.062  1.953  0.514  HAE2 NAK 8  
NAK HAE3 HAE3 H 0  0 N Y N N N N 9.451  34.005 109.209 2.515  0.926  0.514  HAE3 NAK 9  
NAK H    HAB1 H 0  0 N Y N Y Y N 8.866  30.993 107.858 0.685  -2.043 0.000  HAB1 NAK 10 
NAK H3   HAB2 H 0  0 N Y N Y Y N 9.815  30.072 109.035 2.211  -1.339 0.000  HAB2 NAK 11 
# 
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 
NAK OXT C    SING N N 1  
NAK C   O    DOUB N N 2  
NAK C   CA   SING N N 3  
NAK CA  CAE  SING N N 4  
NAK CA  N    DOUB N N 5  
NAK CAE HAE1 SING N N 6  
NAK CAE HAE2 SING N N 7  
NAK CAE HAE3 SING N N 8  
NAK N   H    SING N N 9  
NAK N   H3   SING N N 10 
# 
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 
NAK SMILES           ACDLabs              10.04 "[O-]C(=O)\C(=[NH2+])C"                         
NAK SMILES_CANONICAL CACTVS               3.341 "CC(=[NH2+])C([O-])=O"                          
NAK SMILES           CACTVS               3.341 "CC(=[NH2+])C([O-])=O"                          
NAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=[NH2+])C(=O)[O-]"                          
NAK SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=[NH2+])C(=O)[O-]"                          
NAK InChI            InChI                1.03  "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)" 
NAK InChIKey         InChI                1.03  DUAWRLXHCUAWMK-UHFFFAOYSA-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 
NAK "SYSTEMATIC NAME" ACDLabs              10.04 2-iminiopropanoate         
NAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-azaniumylidenepropanoate 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NAK "Create component"  2004-08-30 RCSB 
NAK "Modify descriptor" 2011-06-04 RCSB 
NAK "Modify synonyms"   2020-06-05 PDBE 
NAK "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      NAK 
_pdbx_chem_comp_synonyms.name         2-IMINIOPROPANOATE 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
#