data_EUP
# 
_chem_comp.id                                    EUP 
_chem_comp.name                                  4-amino-L-allothreonine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-01 
_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                        134.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EUP 
_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        6CAE 
_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 
EUP N   NAD N 0 1 N N N Y Y N 133.077 24.091 25.967 0.393  1.950  0.311  NAD EUP 1  
EUP CA  CAE C 0 1 N N S Y N N 134.319 24.881 25.907 0.399  0.494  0.511  CAE EUP 2  
EUP CAN CAN C 0 1 N N S N N N 134.074 26.244 26.542 -0.780 -0.129 -0.240 CAN EUP 3  
EUP OAO OAO O 0 1 N N N N N N 133.778 25.990 27.905 -0.773 -1.544 -0.046 OAO EUP 4  
EUP CAP CAP C 0 1 N N N N N N 135.324 27.134 26.441 -2.090 0.454  0.294  CAP EUP 5  
EUP NAQ NAQ N 0 1 N N N N N N 135.077 28.487 26.968 -3.221 -0.144 -0.427 NAQ EUP 6  
EUP C   CAF C 0 1 N N N Y N Y 135.393 24.171 26.734 1.689  -0.079 -0.015 CAF EUP 7  
EUP O   O   O 0 1 N N N Y N Y 135.349 24.203 27.965 2.349  0.547  -0.810 OAR EUP 8  
EUP H   H16 H 0 1 N N N Y Y N 132.366 24.545 25.430 0.474  2.181  -0.668 H16 EUP 9  
EUP HA  H17 H 0 1 N N N Y N N 134.659 25.001 24.868 0.310  0.273  1.575  H17 EUP 10 
EUP H18 H18 H 0 1 N N N N N N 133.231 26.739 26.039 -0.690 0.093  -1.304 H18 EUP 11 
EUP H19 H19 H 0 1 N N N N N N 134.307 25.264 28.214 -0.850 -1.815 0.880  H19 EUP 12 
EUP H20 H20 H 0 1 N N N N N N 136.138 26.671 27.017 -2.179 0.233  1.357  H20 EUP 13 
EUP H21 H21 H 0 1 N N N N N N 135.621 27.212 25.385 -2.095 1.534  0.146  H21 EUP 14 
EUP H22 H22 H 0 1 N N N N N N 135.910 29.034 26.886 -3.202 -1.151 -0.359 H22 EUP 15 
EUP H23 H23 H 0 1 N N N N N N 134.341 28.919 26.446 -4.099 0.224  -0.093 H23 EUP 16 
EUP H2  H2  H 0 1 N Y N Y Y N 133.244 23.178 25.594 -0.434 2.366  0.713  H2  EUP 17 
EUP OXT OXT O 0 1 N Y N Y N Y 136.346 23.522 26.047 2.106  -1.286 0.401  OXT EUP 18 
EUP HXT HXT H 0 1 N Y N Y N Y 136.951 23.112 26.654 2.940  -1.612 0.035  HXT EUP 19 
# 
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 
EUP N   CA  SING N N 1  
EUP CA  C   SING N N 2  
EUP CA  CAN SING N N 3  
EUP CAN OAO SING N N 4  
EUP CAN CAP SING N N 5  
EUP CAP NAQ SING N N 6  
EUP C   O   DOUB N N 7  
EUP N   H   SING N N 8  
EUP CA  HA  SING N N 9  
EUP CAN H18 SING N N 10 
EUP OAO H19 SING N N 11 
EUP CAP H20 SING N N 12 
EUP CAP H21 SING N N 13 
EUP NAQ H22 SING N N 14 
EUP NAQ H23 SING N N 15 
EUP N   H2  SING N N 16 
EUP C   OXT SING N N 17 
EUP OXT HXT SING N N 18 
# 
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 
EUP SMILES           ACDLabs              12.01 "NC(C(=O)O)C(O)CN"                                                           
EUP InChI            InChI                1.03  "InChI=1S/C4H10N2O3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,5-6H2,(H,8,9)/t2-,3-/m0/s1" 
EUP InChIKey         InChI                1.03  ACWKOLUJJZRCNF-HRFVKAFMSA-N                                                  
EUP SMILES_CANONICAL CACTVS               3.385 "NC[C@H](O)[C@H](N)C(O)=O"                                                   
EUP SMILES           CACTVS               3.385 "NC[CH](O)[CH](N)C(O)=O"                                                     
EUP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]([C@@H](C(=O)O)N)O)N"                                               
EUP SMILES           "OpenEye OEToolkits" 2.0.6 "C(C(C(C(=O)O)N)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 
EUP "SYSTEMATIC NAME" ACDLabs              12.01 4-amino-L-allothreonine                                  
EUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-2,4-bis(azanyl)-3-oxidanyl-butanoic 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 
EUP "Create component" 2018-02-01 RCSB 
EUP "Initial release"  2018-04-18 RCSB 
EUP "Modify backbone"  2023-11-03 PDBE 
#