data_AJE
# 
_chem_comp.id                                    AJE 
_chem_comp.name                                  "(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H14 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-04 
_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                        230.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJE 
_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        5AGW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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 
AJE N    N    N 0 1 N N N Y Y N 9.018  9.374 -32.026 -2.148 2.348  0.913  N    AJE 1  
AJE CA   CB   C 0 1 N N R Y N N 8.467  8.068 -32.254 -2.105 1.326  -0.142 CB   AJE 2  
AJE CG   CG   C 0 1 N N N N N N 7.643  7.960 -33.526 -0.656 1.104  -0.614 CG   AJE 3  
AJE NG   NG   N 0 1 N N N N N N 8.042  6.686 -34.096 -0.309 -0.296 -0.306 NG   AJE 4  
AJE CD   CD   C 0 1 N N N N N N 9.086  6.011 -33.318 -1.592 -1.036 -0.276 CD   AJE 5  
AJE CB   CA   C 0 1 N N S Y N N 9.567  7.056 -32.294 -2.559 -0.042 0.417  CA   AJE 6  
AJE C    C    C 0 1 N N N Y N Y 9.804  6.585 -30.851 -3.987 -0.330 0.031  C    AJE 7  
AJE O    O    O 0 1 N N N Y N Y 9.321  5.535 -30.442 -4.606 0.470  -0.631 O    AJE 8  
AJE C1   C1   C 0 1 N N N N N N 7.451  6.265 -35.234 0.923  -0.800 -0.095 C1   AJE 9  
AJE O1   O1   O 0 1 N N N N N N 6.588  6.945 -35.782 1.062  -1.980 0.151  O1   AJE 10 
AJE C2   C2   C 0 1 N N N N N N 7.853  4.947 -35.870 2.128  0.102  -0.164 C2   AJE 11 
AJE C3   C3   C 0 1 N N N N N N 6.660  4.059 -36.267 3.392  -0.713 0.112  C3   AJE 12 
AJE C4   C4   C 0 1 N N N N N N 5.741  4.574 -37.371 4.597  0.189  0.043  C4   AJE 13 
AJE O41  O41  O 0 1 N N N N N N 4.511  4.353 -37.271 5.825  -0.313 0.253  O41  AJE 14 
AJE O42  O42  O 0 1 N N N N N N 6.210  5.185 -38.357 4.459  1.364  -0.202 O42  AJE 15 
AJE OXT  OXT  O 0 1 N Y N Y N Y 11.024 6.998 -30.511 -4.571 -1.474 0.421  OXT  AJE 16 
AJE H    H    H 0 1 N N N Y Y N 9.545  9.370 -31.176 -1.808 3.234  0.571  HN1  AJE 17 
AJE H2   HN2  H 0 1 N Y N Y Y N 9.617  9.621 -32.788 -3.079 2.438  1.291  HN2  AJE 18 
AJE HA   HB   H 0 1 N N N Y N N 7.808  7.814 -31.411 -2.735 1.622  -0.981 HB   AJE 19 
AJE HG1C HG1C H 0 0 N N N N N N 6.567  7.966 -33.297 -0.585 1.276  -1.688 HG1C AJE 20 
AJE HG2C HG2C H 0 0 N N N N N N 7.876  8.786 -34.214 0.015  1.778  -0.081 HG2C AJE 21 
AJE HB   HA   H 0 1 N N N Y N N 10.486 7.528 -32.671 -2.437 -0.077 1.500  HA   AJE 22 
AJE HD1C HD1C H 0 0 N N N N N N 8.675  5.129 -32.805 -1.931 -1.259 -1.288 HD1C AJE 23 
AJE HD2C HD2C H 0 0 N N N N N N 9.915  5.702 -33.972 -1.496 -1.950 0.309  HD2C AJE 24 
AJE HXT  HXT  H 0 1 N Y N Y N Y 11.423 6.363 -29.928 -5.488 -1.613 0.149  HXT  AJE 25 
AJE H21C H21C H 0 0 N N N N N N 8.440  5.163 -36.775 2.192  0.548  -1.156 H21C AJE 26 
AJE H22C H22C H 0 0 N N N N N N 8.475  4.391 -35.153 2.034  0.891  0.583  H22C AJE 27 
AJE H31C H31C H 0 0 N N N N N N 7.064  3.091 -36.598 3.328  -1.159 1.105  H31C AJE 28 
AJE H32C H32C H 0 0 N N N N N N 6.045  3.911 -35.367 3.486  -1.502 -0.635 H32C AJE 29 
AJE H41  H41  H 0 1 N N N N N N 4.062  4.713 -38.027 6.567  0.305  0.198  H41  AJE 30 
# 
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 
AJE N   CA   SING N N 1  
AJE CA  CG   SING N N 2  
AJE CA  CB   SING N N 3  
AJE CG  NG   SING N N 4  
AJE NG  CD   SING N N 5  
AJE NG  C1   SING N N 6  
AJE CD  CB   SING N N 7  
AJE CB  C    SING N N 8  
AJE C   O    DOUB N N 9  
AJE C   OXT  SING N N 10 
AJE C1  O1   DOUB N N 11 
AJE C1  C2   SING N N 12 
AJE C2  C3   SING N N 13 
AJE C3  C4   SING N N 14 
AJE C4  O41  SING N N 15 
AJE C4  O42  DOUB N N 16 
AJE N   H    SING N N 17 
AJE N   H2   SING N N 18 
AJE CA  HA   SING N N 19 
AJE CG  HG1C SING N N 20 
AJE CG  HG2C SING N N 21 
AJE CB  HB   SING N N 22 
AJE CD  HD1C SING N N 23 
AJE CD  HD2C SING N N 24 
AJE OXT HXT  SING N N 25 
AJE C2  H21C SING N N 26 
AJE C2  H22C SING N N 27 
AJE C3  H31C SING N N 28 
AJE C3  H32C SING N N 29 
AJE O41 H41  SING N N 30 
# 
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 
AJE SMILES           ACDLabs              12.01 "O=C(N1CC(C(=O)O)C(N)C1)CCC(=O)O"                                                                             
AJE InChI            InChI                1.03  "InChI=1S/C9H14N2O5/c10-6-4-11(3-5(6)9(15)16)7(12)1-2-8(13)14/h5-6H,1-4,10H2,(H,13,14)(H,15,16)/t5-,6-/m0/s1" 
AJE InChIKey         InChI                1.03  QDGOKWHAZOUJTP-WDSKDSINSA-N                                                                                   
AJE SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CN(C[C@@H]1C(O)=O)C(=O)CCC(O)=O"                                                                      
AJE SMILES           CACTVS               3.385 "N[CH]1CN(C[CH]1C(O)=O)C(=O)CCC(O)=O"                                                                         
AJE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](CN1C(=O)CCC(=O)O)N)C(=O)O"                                                                    
AJE SMILES           "OpenEye OEToolkits" 1.7.6 "C1C(C(CN1C(=O)CCC(=O)O)N)C(=O)O"                                                                             
# 
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 
AJE "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid"                   
AJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4R)-4-azanyl-1-(4-oxidanyl-4-oxidanylidene-butanoyl)pyrrolidine-3-carboxylic 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 
AJE "Create component" 2015-02-04 EBI  
AJE "Initial release"  2015-09-09 RCSB 
AJE "Modify backbone"  2023-11-03 PDBE 
AJE "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            AJE 
_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               "Any position" 
_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      ? 
# 
