data_BXT
# 
_chem_comp.id                                    BXT 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        190.197 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     BXT 
_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        6EUE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              N 
# 
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 
BXT C2  C1  C 0 1 N N N N N N 5.571 132.311 153.922 4.434  -1.114 -0.596 C2  BXT 1  
BXT C4  C2  C 0 1 N N N N N N 4.277 132.755 154.589 3.899  -0.178 0.490  C4  BXT 2  
BXT C5  C3  C 0 1 N N N N N N 5.080 134.943 153.916 2.679  1.702  -0.700 C5  BXT 3  
BXT N   N1  N 0 1 N N N N N N 3.071 136.077 148.434 -2.203 1.764  0.327  N   BXT 4  
BXT CA  C4  C 0 1 N N S N N N 3.783 135.265 149.415 -2.100 0.476  -0.373 CA  BXT 5  
BXT C   C5  C 0 1 N N N N N N 4.286 133.976 148.759 -3.366 -0.313 -0.159 C   BXT 6  
BXT O   O1  O 0 1 N N N N N N 5.034 134.073 147.757 -4.097 -0.046 0.765  O   BXT 7  
BXT CB  C6  C 0 1 N N N N N N 2.873 134.982 150.616 -0.909 -0.310 0.180  CB  BXT 8  
BXT OG  O2  O 0 1 N N N N N N 3.778 134.837 151.652 0.322  0.395  -0.131 OG  BXT 9  
BXT C1  C7  C 0 1 N N N N N N 3.559 133.751 152.491 1.470  -0.168 0.289  C1  BXT 10 
BXT N3  N2  N 0 1 N N N N N N 4.021 133.954 153.835 2.649  0.434  0.034  N3  BXT 11 
BXT O2  O3  O 0 1 N N N N N N 3.036 132.737 152.133 1.445  -1.220 0.897  O2  BXT 12 
BXT H1  H1  H 0 1 N N N N N N 5.923 131.379 154.388 5.364  -1.570 -0.257 H1  BXT 13 
BXT H2  H2  H 0 1 N N N N N N 5.391 132.140 152.850 3.700  -1.894 -0.798 H2  BXT 14 
BXT H3  H3  H 0 1 N N N N N N 6.334 133.093 154.046 4.620  -0.545 -1.507 H3  BXT 15 
BXT H4  H4  H 0 1 N N N N N N 4.418 132.966 155.659 3.713  -0.748 1.401  H4  BXT 16 
BXT H5  H5  H 0 1 N N N N N N 3.475 132.013 154.464 4.633  0.601  0.692  H5  BXT 17 
BXT H6  H6  H 0 1 N N N N N N 5.395 135.059 154.964 2.616  2.531  0.005  H6  BXT 18 
BXT H7  H7  H 0 1 N N N N N N 5.937 134.613 153.310 3.610  1.774  -1.262 H7  BXT 19 
BXT H8  H8  H 0 1 N N N N N N 4.711 135.907 153.536 1.835  1.744  -1.388 H8  BXT 20 
BXT H9  H9  H 0 1 N N N N N N 2.745 136.917 148.869 -2.942 2.329  -0.064 H9  BXT 21 
BXT H10 H10 H 0 1 N N N N N N 3.688 136.309 147.682 -2.336 1.628  1.317  H10 BXT 22 
BXT H12 H12 H 0 1 N N N N N N 4.657 135.826 149.776 -1.957 0.652  -1.439 H12 BXT 23 
BXT H14 H14 H 0 1 N N N N N N 2.188 135.822 150.802 -1.009 -0.409 1.260  H14 BXT 24 
BXT H15 H15 H 0 1 N N N N N N 2.291 134.061 150.465 -0.886 -1.300 -0.275 H15 BXT 25 
BXT OXT OXT O 0 1 N Y N N N N 3.907 132.801 149.264 -3.681 -1.314 -0.997 OXT BXT 26 
BXT H11 H11 H 0 1 N N N N N N 4.288 132.098 148.752 -4.503 -1.792 -0.819 H11 BXT 27 
# 
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 
BXT O   C   DOUB N N 1  
BXT N   CA  SING N N 2  
BXT C   CA  SING N N 3  
BXT CA  CB  SING N N 4  
BXT CB  OG  SING N N 5  
BXT OG  C1  SING N N 6  
BXT O2  C1  DOUB N N 7  
BXT C1  N3  SING N N 8  
BXT N3  C5  SING N N 9  
BXT N3  C4  SING N N 10 
BXT C2  C4  SING N N 11 
BXT C2  H1  SING N N 12 
BXT C2  H2  SING N N 13 
BXT C2  H3  SING N N 14 
BXT C4  H4  SING N N 15 
BXT C4  H5  SING N N 16 
BXT C5  H6  SING N N 17 
BXT C5  H7  SING N N 18 
BXT C5  H8  SING N N 19 
BXT N   H9  SING N N 20 
BXT N   H10 SING N N 21 
BXT CA  H12 SING N N 22 
BXT CB  H14 SING N N 23 
BXT CB  H15 SING N N 24 
BXT C   OXT SING N N 25 
BXT OXT H11 SING N N 26 
# 
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 
BXT InChI            InChI                1.03  "InChI=1S/C7H14N2O4/c1-3-9(2)7(12)13-4-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m0/s1" 
BXT InChIKey         InChI                1.03  UYBASDIYBHKZCX-YFKPBYRVSA-N                                                               
BXT SMILES_CANONICAL CACTVS               3.385 "CCN(C)C(=O)OC[C@H](N)C(O)=O"                                                             
BXT SMILES           CACTVS               3.385 "CCN(C)C(=O)OC[CH](N)C(O)=O"                                                              
BXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C)C(=O)OC[C@@H](C(=O)O)N"                                                            
BXT SMILES           "OpenEye OEToolkits" 2.0.6 "CCN(C)C(=O)OCC(C(=O)O)N"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           BXT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic 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 
BXT "Create component" 2017-10-30 EBI  
BXT "Initial release"  2018-08-29 RCSB 
BXT "Modify PCM"       2024-09-27 PDBE 
# 
