data_CEV
# 
_chem_comp.id                                    CEV 
_chem_comp.name                                  "ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-05 
_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                        228.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CEV 
_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        3SZN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
CEV O1   O1   O 0 1 N N N N N N -17.657 -3.660 -25.476 4.311  -0.374 -0.183 O1   CEV 1  
CEV C3   C3   C 0 1 N N N N N N -18.252 -3.229 -26.699 5.526  0.272  0.281  C3   CEV 2  
CEV C5   C5   C 0 1 N N N N N N -18.069 -1.729 -26.851 6.732  -0.604 -0.063 C5   CEV 3  
CEV N49  N49  N 0 1 N N N Y Y N -15.345 -1.458 -22.700 -0.868 -1.275 0.250  N49  CEV 4  
CEV C57  C57  C 0 1 N N R N N N -14.546 -1.864 -23.856 -0.625 -0.030 -0.493 C57  CEV 5  
CEV C59  C59  C 0 1 N N N N N N -13.238 -1.056 -23.863 -1.767 0.952  -0.228 C59  CEV 6  
CEV C61  C61  C 0 1 N N S N N N -13.522 0.358  -24.339 -3.069 0.387  -0.800 C61  CEV 7  
CEV C63  C63  C 0 1 N N N N N N -14.285 -3.357 -23.667 0.697  0.588  -0.033 C63  CEV 8  
CEV C65  C65  C 0 1 N N N N N N -12.276 1.178  -24.465 -3.508 -0.830 -0.015 C65  CEV 9  
CEV O66  O66  O 0 1 N N N N N N -11.382 1.214  -23.637 -3.028 -1.938 -0.126 O66  CEV 10 
CEV N69  N69  N 0 1 N N N N N N -12.328 1.887  -25.595 -4.507 -0.504 0.823  N69  CEV 11 
CEV C71  C71  C 0 1 N N N N N N -13.485 1.650  -26.448 -4.846 0.920  0.720  C71  CEV 12 
CEV C73  C73  C 0 1 N N N N N N -14.041 0.390  -25.777 -4.225 1.398  -0.616 C73  CEV 13 
CEV C82  C82  C 0 1 N N N N N N -15.544 -4.164 -24.061 1.853  -0.340 -0.410 C82  CEV 14 
CEV C84  C84  C 0 1 N N N N N N -16.206 -3.771 -25.385 3.155  0.269  0.043  C84  CEV 15 
CEV O88  O88  O 0 1 N N N N N N -15.575 -3.539 -26.408 3.157  1.336  0.609  O88  CEV 16 
CEV H3   H3   H 0 1 N N N N N N -17.770 -3.744 -27.543 5.630  1.241  -0.206 H3   CEV 17 
CEV H3A  H3A  H 0 1 N N N N N N -19.326 -3.468 -26.688 5.474  0.411  1.361  H3A  CEV 18 
CEV H5   H5   H 0 1 N N N N N N -18.528 -1.397 -27.794 6.628  -1.574 0.424  H5   CEV 19 
CEV H5A  H5A  H 0 1 N N N N N N -18.551 -1.214 -26.007 6.784  -0.743 -1.143 H5A  CEV 20 
CEV H5B  H5B  H 0 1 N N N N N N -16.995 -1.490 -26.862 7.644  -0.119 0.285  H5B  CEV 21 
CEV HN49 HN49 H 0 0 N N N Y Y N -16.199 -1.978 -22.685 -0.161 -1.964 0.042  HN49 CEV 22 
CEV HN4A HN4A H 0 0 N N N Y Y N -14.832 -1.637 -21.861 -0.921 -1.099 1.242  HN4A CEV 23 
CEV H57  H57  H 0 1 N N N N N N -15.048 -1.680 -24.817 -0.573 -0.248 -1.559 H57  CEV 24 
CEV H59  H59  H 0 1 N N N N N N -12.820 -1.024 -22.846 -1.877 1.102  0.846  H59  CEV 25 
CEV H59A H59A H 0 0 N N N N N N -12.515 -1.533 -24.541 -1.544 1.906  -0.707 H59A CEV 26 
CEV H61  H61  H 0 1 N N N N N N -14.235 0.738  -23.593 -2.945 0.138  -1.854 H61  CEV 27 
CEV H63  H63  H 0 1 N N N N N N -13.442 -3.663 -24.304 0.834  1.554  -0.518 H63  CEV 28 
CEV H63A H63A H 0 0 N N N N N N -14.041 -3.554 -22.613 0.678  0.724  1.048  H63A CEV 29 
CEV HN69 HN69 H 0 0 N N N N N N -11.614 2.543  -25.842 -4.947 -1.129 1.419  HN69 CEV 30 
CEV H71  H71  H 0 1 N N N N N N -14.198 2.487  -26.445 -5.929 1.049  0.699  H71  CEV 31 
CEV H71A H71A H 0 0 N N N N N N -13.215 1.490  -27.502 -4.416 1.472  1.555  H71A CEV 32 
CEV H73  H73  H 0 1 N N N N N N -13.704 -0.506 -26.319 -3.844 2.415  -0.527 H73  CEV 33 
CEV H73A H73A H 0 0 N N N N N N -15.141 0.416  -25.780 -4.945 1.322  -1.430 H73A CEV 34 
CEV H82  H82  H 0 1 N N N N N N -15.245 -5.219 -24.144 1.715  -1.307 0.075  H82  CEV 35 
CEV H82A H82A H 0 0 N N N N N N -16.289 -4.018 -23.265 1.872  -0.476 -1.491 H82A CEV 36 
# 
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 
CEV C3  O1   SING N N 1  
CEV O1  C84  SING N N 2  
CEV C5  C3   SING N N 3  
CEV C3  H3   SING N N 4  
CEV C3  H3A  SING N N 5  
CEV C5  H5   SING N N 6  
CEV C5  H5A  SING N N 7  
CEV C5  H5B  SING N N 8  
CEV C57 N49  SING N N 9  
CEV N49 HN49 SING N N 10 
CEV N49 HN4A SING N N 11 
CEV C59 C57  SING N N 12 
CEV C57 C63  SING N N 13 
CEV C57 H57  SING N N 14 
CEV C61 C59  SING N N 15 
CEV C59 H59  SING N N 16 
CEV C59 H59A SING N N 17 
CEV C73 C61  SING N N 18 
CEV C65 C61  SING N N 19 
CEV C61 H61  SING N N 20 
CEV C82 C63  SING N N 21 
CEV C63 H63  SING N N 22 
CEV C63 H63A SING N N 23 
CEV N69 C65  SING N N 24 
CEV C65 O66  DOUB N N 25 
CEV C71 N69  SING N N 26 
CEV N69 HN69 SING N N 27 
CEV C71 C73  SING N N 28 
CEV C71 H71  SING N N 29 
CEV C71 H71A SING N N 30 
CEV C73 H73  SING N N 31 
CEV C73 H73A SING N N 32 
CEV C84 C82  SING N N 33 
CEV C82 H82  SING N N 34 
CEV C82 H82A SING N N 35 
CEV O88 C84  DOUB N N 36 
# 
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 
CEV SMILES           ACDLabs              12.01 "O=C1NCCC1CC(N)CCC(=O)OCC"                                                                                
CEV InChI            InChI                1.03  "InChI=1S/C11H20N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h8-9H,2-7,12H2,1H3,(H,13,15)/t8-,9+/m0/s1" 
CEV InChIKey         InChI                1.03  BLWBKGMLORNBPP-DTWKUNHWSA-N                                                                               
CEV SMILES_CANONICAL CACTVS               3.370 "CCOC(=O)CC[C@@H](N)C[C@@H]1CCNC1=O"                                                                      
CEV SMILES           CACTVS               3.370 "CCOC(=O)CC[CH](N)C[CH]1CCNC1=O"                                                                          
CEV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)N"                                                                       
CEV SMILES           "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CCC(CC1CCNC1=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 
CEV "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate"            
CEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "ethyl (4R)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CEV "Create component" 2012-04-05 RCSB 
CEV "Modify backbone"  2023-11-03 PDBE 
CEV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CEV 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
