data_A1AV8
# 
_chem_comp.id                                    A1AV8 
_chem_comp.name                                  "N-(prop-2-en-1-yl)glycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         N-allylglycine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        115.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AV8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9C8C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AV8 C    C1  C 0 1 N N N N Y Y 13.337 34.125 83.773 -2.006 -0.076 -0.052 C    A1AV8 1  
A1AV8 CA   C2  C 0 1 N N N N Y N 12.910 33.402 82.407 -0.755 0.760  0.038  CA   A1AV8 2  
A1AV8 C06  C3  C 0 1 N N N N N N 12.229 35.354 81.049 1.657  0.660  0.230  C06  A1AV8 3  
A1AV8 C07  C4  C 0 1 N N N N N N 11.308 35.874 79.922 2.833  -0.276 0.333  C07  A1AV8 4  
A1AV8 C08  C5  C 0 1 N N N N N N 9.971  35.738 79.934 3.822  -0.183 -0.522 C08  A1AV8 5  
A1AV8 N    N1  N 0 1 N N N Y Y N 11.748 34.078 81.713 0.416  -0.122 0.140  N    A1AV8 6  
A1AV8 O    O1  O 0 1 N N N N Y Y 14.289 33.591 84.481 -1.930 -1.281 -0.034 O    A1AV8 7  
A1AV8 OXT  O2  O 0 1 N N N N Y Y 12.759 35.217 84.177 -3.205 0.520  -0.148 OXT  A1AV8 8  
A1AV8 HA3  H1  H 0 1 N N N N Y N 13.773 33.404 81.726 -0.666 1.379  -0.854 HA3  A1AV8 9  
A1AV8 HA2  H2  H 0 1 N N N N Y N 12.625 32.364 82.635 -0.807 1.398  0.920  HA2  A1AV8 10 
A1AV8 H061 H3  H 0 0 N N N N N N 12.305 36.135 81.820 1.621  1.297  1.113  H061 A1AV8 11 
A1AV8 H062 H4  H 0 0 N N N N N N 13.224 35.165 80.620 1.762  1.279  -0.661 H062 A1AV8 12 
A1AV8 H071 H5  H 0 0 N N N N N N 11.763 36.373 79.080 2.862  -1.024 1.112  H071 A1AV8 13 
A1AV8 H082 H6  H 0 0 N N N N N N 9.382  36.124 79.115 3.793  0.565  -1.301 H082 A1AV8 14 
A1AV8 H081 H7  H 0 0 N N N N N N 9.486  35.243 80.762 4.665  -0.853 -0.448 H081 A1AV8 15 
A1AV8 H    H8  H 0 1 N N N Y Y N 11.370 33.464 81.020 0.328  -0.751 0.924  H    A1AV8 16 
A1AV8 HXT  H10 H 0 1 N N N N Y Y 13.145 35.494 85.000 -3.979 -0.058 -0.199 HXT  A1AV8 17 
# 
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 
A1AV8 C   O    DOUB N N 1  
A1AV8 OXT C    SING N N 2  
A1AV8 CA  C    SING N N 3  
A1AV8 N   CA   SING N N 4  
A1AV8 C06 N    SING N N 5  
A1AV8 C07 C06  SING N N 6  
A1AV8 C08 C07  DOUB N N 7  
A1AV8 CA  HA3  SING N N 8  
A1AV8 CA  HA2  SING N N 9  
A1AV8 C06 H061 SING N N 10 
A1AV8 C06 H062 SING N N 11 
A1AV8 C07 H071 SING N N 12 
A1AV8 C08 H082 SING N N 13 
A1AV8 C08 H081 SING N N 14 
A1AV8 N   H    SING N N 15 
A1AV8 OXT HXT  SING N N 16 
# 
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 
A1AV8 SMILES           ACDLabs              12.01 "C=CCNCC(=O)O"                                            
A1AV8 InChI            InChI                1.06  "InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)" 
A1AV8 InChIKey         InChI                1.06  YVWGGGZYGSZDKW-UHFFFAOYSA-N                               
A1AV8 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CNCC=C"                                            
A1AV8 SMILES           CACTVS               3.385 "OC(=O)CNCC=C"                                            
A1AV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CCNCC(=O)O"                                            
A1AV8 SMILES           "OpenEye OEToolkits" 2.0.7 "C=CCNCC(=O)O"                                            
# 
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 
A1AV8 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(prop-2-en-1-yl)glycine"         
A1AV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(prop-2-enylamino)ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AV8 "Create component" 2024-06-27 RCSB 
A1AV8 "Initial release"  2024-10-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AV8 
_pdbx_chem_comp_synonyms.name         N-allylglycine 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
