data_EOE
# 
_chem_comp.id                                    EOE 
_chem_comp.name                                  beta3-proline 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-03 
_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                        129.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EOE 
_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        6G6X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
EOE C   C02 C 0 1 N N N Y N Y 17.401 -15.605 -0.889 1.954  -0.001 -0.036 C02 EOE 1  
EOE CA  C03 C 0 1 N N N Y N N 17.362 -16.417 -2.161 0.778  0.916  0.180  C03 EOE 2  
EOE CB  C04 C 0 1 N N S Y N N 16.431 -15.745 -3.185 -0.487 0.266  -0.384 C04 EOE 3  
EOE C05 C05 C 0 1 N N N N N N 15.049 -15.481 -2.584 -1.682 1.238  -0.287 C05 EOE 4  
EOE C06 C06 C 0 1 N N N N N N 14.233 -16.741 -2.826 -2.893 0.351  0.064  C06 EOE 5  
EOE C07 C07 C 0 1 N N N N N N 14.981 -17.505 -3.913 -2.329 -1.083 0.150  C07 EOE 6  
EOE N   N08 N 0 1 N N N Y Y N 16.171 -16.691 -4.254 -0.885 -0.900 0.446  N08 EOE 7  
EOE O   O01 O 0 1 N N N Y N Y 17.973 -14.539 -0.843 1.797  -1.066 -0.585 O01 EOE 8  
EOE HA1 H2  H 0 1 N N N Y N N 16.989 -17.427 -1.937 0.649  1.096  1.247  H2  EOE 9  
EOE HA2 H3  H 0 1 N N N Y N N 18.376 -16.486 -2.581 0.957  1.863  -0.329 H3  EOE 10 
EOE HB  H4  H 0 1 N N N Y N N 16.877 -14.812 -3.561 -0.327 -0.039 -1.419 H4  EOE 11 
EOE H5  H5  H 0 1 N N N N N N 15.134 -15.283 -1.505 -1.509 1.973  0.500  H5  EOE 12 
EOE H6  H6  H 0 1 N N N N N N 14.576 -14.620 -3.079 -1.841 1.739  -1.242 H6  EOE 13 
EOE H7  H7  H 0 1 N N N N N N 13.219 -16.483 -3.165 -3.316 0.650  1.024  H7  EOE 14 
EOE H8  H8  H 0 1 N N N N N N 14.171 -17.342 -1.907 -3.650 0.416  -0.718 H8  EOE 15 
EOE H9  H9  H 0 1 N N N N N N 14.340 -17.632 -4.798 -2.815 -1.636 0.954  H9  EOE 16 
EOE H10 H10 H 0 1 N N N N N N 15.290 -18.493 -3.540 -2.461 -1.601 -0.800 H10 EOE 17 
EOE H   H11 H 0 1 N Y N Y Y N 16.963 -17.290 -4.369 -0.738 -0.712 1.427  H11 EOE 18 
EOE OXT O1  O 0 1 N Y N Y N Y 16.806 -16.486 0.068  3.177  0.367  0.376  O1  EOE 19 
EOE HXT H1  H 0 1 N Y N Y N Y 16.899 -16.118 0.939  3.901  -0.253 0.212  H1  EOE 20 
# 
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 
EOE N   C07 SING N N 1  
EOE N   CB  SING N N 2  
EOE C07 C06 SING N N 3  
EOE CB  C05 SING N N 4  
EOE CB  CA  SING N N 5  
EOE C06 C05 SING N N 6  
EOE CA  C   SING N N 7  
EOE C   O   DOUB N N 8  
EOE CA  HA1 SING N N 9  
EOE CA  HA2 SING N N 10 
EOE CB  HB  SING N N 11 
EOE C05 H5  SING N N 12 
EOE C05 H6  SING N N 13 
EOE C06 H7  SING N N 14 
EOE C06 H8  SING N N 15 
EOE C07 H9  SING N N 16 
EOE C07 H10 SING N N 17 
EOE N   H   SING N N 18 
EOE C   OXT SING N N 19 
EOE OXT HXT SING N N 20 
# 
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 
EOE InChI            InChI                1.03  "InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" 
EOE InChIKey         InChI                1.03  ADSALMJPJUKESW-YFKPBYRVSA-N                                            
EOE SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@@H]1CCCN1"                                                  
EOE SMILES           CACTVS               3.385 "OC(=O)C[CH]1CCCN1"                                                    
EOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](NC1)CC(=O)O"                                                 
EOE SMILES           "OpenEye OEToolkits" 2.0.6 "C1CC(NC1)CC(=O)O"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           EOE 
_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-[(2~{S})-pyrrolidin-2-yl]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 
EOE "Create component"         2018-04-03 EBI  
EOE "Initial release"          2019-04-10 RCSB 
EOE "Modify leaving atom flag" 2021-08-24 PDBE 
EOE "Modify backbone"          2023-11-03 PDBE 
#