data_EE3
# 
_chem_comp.id                                    EE3 
_chem_comp.name                                  "(2~{S})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-12-13 
_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                        241.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EE3 
_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        6L5Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
EE3 CA  C35 C 0 1 N N S Y N N 57.322 22.779 -7.909 4.415  -0.431 -0.171 C35 EE3 1  
EE3 C36 C36 C 0 1 N N N N N N 57.653 21.317 -7.703 3.102  0.335  0.009  C36 EE3 2  
EE3 C37 C37 C 0 1 N N N N N N 56.501 20.562 -7.092 1.923  -0.619 -0.194 C37 EE3 3  
EE3 C38 C38 C 0 1 N N N N N N 56.809 19.094 -7.003 0.611  0.146  -0.014 C38 EE3 4  
EE3 C39 C39 C 0 1 N N N N N N 56.288 18.471 -5.721 -0.568 -0.808 -0.217 C39 EE3 5  
EE3 C41 C41 C 0 1 N N N N N N 56.683 16.279 -4.494 -3.003 -0.716 -0.177 C41 EE3 6  
EE3 C43 C43 C 0 1 Y N N N N N 56.737 14.770 -4.551 -4.261 0.018  -0.005 C43 EE3 7  
EE3 C44 C44 C 0 1 Y N N N N N 56.928 13.946 -3.464 -5.521 -0.493 -0.108 C44 EE3 8  
EE3 C46 C46 C 0 1 Y N N N N N 56.625 12.697 -5.194 -5.704 1.600  0.357  C46 EE3 9  
EE3 C   C48 C 0 1 N N N Y N Y 56.088 22.913 -8.785 5.572  0.532  -0.094 C48 EE3 10 
EE3 N   N34 N 0 1 N N N Y Y N 57.014 23.523 -6.692 4.543  -1.438 0.890  N34 EE3 11 
EE3 N40 N40 N 0 1 N N N N N N 56.384 17.009 -5.712 -1.825 -0.075 -0.044 N40 EE3 12 
EE3 N45 N45 N 0 1 Y N N N N N 56.855 12.704 -3.898 -6.379 0.507  0.120  N45 EE3 13 
EE3 O42 O42 O 0 1 N N N N N N 56.819 16.830 -3.455 -3.022 -1.904 -0.441 O42 EE3 14 
EE3 O47 O47 O 0 1 Y N N N N N 56.534 13.973 -5.626 -4.396 1.331  0.293  O47 EE3 15 
EE3 O   O50 O 0 1 N N N Y N Y 56.063 22.444 -9.840 6.206  0.633  0.930  O50 EE3 16 
EE3 HA  H1  H 0 1 N N N Y N N 58.167 23.260 -8.423 4.417  -0.924 -1.143 H1  EE3 17 
EE3 H1  H2  H 0 1 N N N N N N 57.897 20.867 -8.677 3.061  0.755  1.013  H2  EE3 18 
EE3 H3  H3  H 0 1 N N N N N N 58.523 21.240 -7.035 3.048  1.140  -0.724 H3  EE3 19 
EE3 H4  H4  H 0 1 N N N N N N 56.310 20.952 -6.081 1.964  -1.039 -1.199 H4  EE3 20 
EE3 H5  H5  H 0 1 N N N N N N 55.606 20.705 -7.715 1.978  -1.424 0.539  H5  EE3 21 
EE3 H6  H6  H 0 1 N N N N N N 56.344 18.583 -7.859 0.570  0.566  0.991  H6  EE3 22 
EE3 H7  H7  H 0 1 N N N N N N 57.900 18.959 -7.044 0.557  0.951  -0.747 H7  EE3 23 
EE3 H8  H8  H 0 1 N N N N N N 56.873 18.865 -4.877 -0.527 -1.228 -1.222 H8  EE3 24 
EE3 H9  H9  H 0 1 N N N N N N 55.232 18.753 -5.599 -0.513 -1.613 0.516  H9  EE3 25 
EE3 H10 H10 H 0 1 N N N N N N 57.105 14.259 -2.446 -5.780 -1.517 -0.334 H10 EE3 26 
EE3 H11 H11 H 0 1 N N N N N N 56.525 11.816 -5.810 -6.134 2.567  0.575  H11 EE3 27 
EE3 H   H13 H 0 1 N N N Y Y N 57.792 23.475 -6.066 5.371  -2.000 0.757  H13 EE3 28 
EE3 H2  H14 H 0 1 N Y N Y Y N 56.830 24.478 -6.923 4.544  -1.005 1.802  H14 EE3 29 
EE3 H16 H16 H 0 1 N N N N N N 56.240 16.504 -6.563 -1.809 0.872  0.165  H16 EE3 30 
EE3 OXT O1  O 0 1 N Y N Y N Y 54.971 23.619 -8.263 5.899  1.276  -1.162 O1  EE3 31 
EE3 HXT H12 H 0 1 N Y N Y N Y 54.270 23.622 -8.904 6.648  1.879  -1.064 H12 EE3 32 
# 
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 
EE3 O   C   DOUB N N 1  
EE3 C   CA  SING N N 2  
EE3 CA  C36 SING N N 3  
EE3 CA  N   SING N N 4  
EE3 C36 C37 SING N N 5  
EE3 C37 C38 SING N N 6  
EE3 C38 C39 SING N N 7  
EE3 C39 N40 SING N N 8  
EE3 N40 C41 SING N N 9  
EE3 O47 C46 SING Y N 10 
EE3 O47 C43 SING Y N 11 
EE3 C46 N45 DOUB Y N 12 
EE3 C43 C41 SING N N 13 
EE3 C43 C44 DOUB Y N 14 
EE3 C41 O42 DOUB N N 15 
EE3 N45 C44 SING Y N 16 
EE3 CA  HA  SING N N 17 
EE3 C36 H1  SING N N 18 
EE3 C36 H3  SING N N 19 
EE3 C37 H4  SING N N 20 
EE3 C37 H5  SING N N 21 
EE3 C38 H6  SING N N 22 
EE3 C38 H7  SING N N 23 
EE3 C39 H8  SING N N 24 
EE3 C39 H9  SING N N 25 
EE3 C44 H10 SING N N 26 
EE3 C46 H11 SING N N 27 
EE3 N   H   SING N N 28 
EE3 N   H2  SING N N 29 
EE3 N40 H16 SING N N 30 
EE3 C   OXT SING N N 31 
EE3 OXT HXT SING N N 32 
# 
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 
EE3 InChI            InChI                1.03  "InChI=1S/C10H15N3O4/c11-7(10(15)16)3-1-2-4-13-9(14)8-5-12-6-17-8/h5-7H,1-4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1" 
EE3 InChIKey         InChI                1.03  OXEFIYHXARXMRR-ZETCQYMHSA-N                                                                                    
EE3 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCCNC(=O)c1ocnc1)C(O)=O"                                                                             
EE3 SMILES           CACTVS               3.385 "N[CH](CCCCNC(=O)c1ocnc1)C(O)=O"                                                                               
EE3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(ocn1)C(=O)NCCCC[C@@H](C(=O)O)N"                                                                           
EE3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(ocn1)C(=O)NCCCCC(C(=O)O)N"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           EE3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-6-(1,3-oxazol-5-ylcarbonylamino)hexanoic 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 
EE3 "Create component" 2019-12-13 PDBJ 
EE3 "Initial release"  2020-10-28 RCSB 
EE3 "Modify backbone"  2023-11-03 PDBE 
# 
