data_1J1
# 
_chem_comp.id                                    1J1 
_chem_comp.name                                  "N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "pyrroline-carboxy-lysine; PCL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-11 
_chem_comp.pdbx_modified_date                    2020-05-26 
_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                        241.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1J1 
_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        4J4H 
_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.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 
1J1 C4  C4  C 0 1 N N N 8.186  87.999 -7.965 -1.949 -0.428 0.349  C4  1J1 1  
1J1 C5  C5  C 0 1 N N N 7.095  87.132 -7.343 -0.689 0.183  -0.268 C5  1J1 2  
1J1 C6  C6  C 0 1 N N N 5.699  87.673 -7.635 0.545  -0.540 0.273  C6  1J1 3  
1J1 C10 C10 C 0 1 N N N 3.937  86.667 -6.332 2.966  -0.435 0.016  C10 1J1 4  
1J1 C13 C13 C 0 1 N N N 3.023  84.175 -3.940 6.166  1.312  0.141  C13 1J1 5  
1J1 O8  O8  O 0 1 N N N 12.738 87.084 -7.783 -6.346 0.065  -0.914 O8  1J1 6  
1J1 C1  C1  C 0 1 N N N 11.989 87.959 -7.279 -5.651 0.473  -0.014 C1  1J1 7  
1J1 O9  O9  O 0 1 N N N 12.250 88.527 -6.194 -5.954 1.630  0.597  O9  1J1 8  
1J1 C2  C2  C 0 1 N N S 10.723 88.348 -7.997 -4.444 -0.316 0.424  C2  1J1 9  
1J1 N18 N18 N 0 1 N N N 10.834 88.136 -9.466 -4.582 -1.709 -0.022 N18 1J1 10 
1J1 C3  C3  C 0 1 N N N 9.544  87.568 -7.422 -3.184 0.295  -0.193 C3  1J1 11 
1J1 N7  N7  N 0 1 N N N 4.711  86.590 -7.472 1.752  0.045  -0.317 N7  1J1 12 
1J1 O16 O16 O 0 1 N N N 3.932  87.650 -5.600 3.060  -1.352 0.804  O16 1J1 13 
1J1 C11 C11 C 0 1 N N R 3.084  85.475 -5.997 4.207  0.166  -0.592 C11 1J1 14 
1J1 C12 C12 C 0 1 N N N 3.887  84.502 -5.144 4.623  1.438  0.185  C12 1J1 15 
1J1 C14 C14 C 0 1 N N N 1.948  85.255 -3.899 6.401  -0.168 -0.062 C14 1J1 16 
1J1 N17 N17 N 0 1 N N N 1.886  85.877 -5.230 5.341  -0.755 -0.452 N17 1J1 17 
1J1 H1  H1  H 0 1 N N N 8.007  89.054 -7.710 -2.005 -1.485 0.090  H1  1J1 18 
1J1 H2  H2  H 0 1 N N N 8.172  87.878 -9.058 -1.912 -0.321 1.433  H2  1J1 19 
1J1 H3  H3  H 0 1 N N N 7.174  86.114 -7.752 -0.727 0.075  -1.352 H3  1J1 20 
1J1 H4  H4  H 0 1 N N N 7.243  87.102 -6.253 -0.634 1.240  -0.010 H4  1J1 21 
1J1 H5  H5  H 0 1 N N N 5.661  88.053 -8.667 0.583  -0.433 1.357  H5  1J1 22 
1J1 H6  H6  H 0 1 N N N 5.468  88.489 -6.935 0.490  -1.597 0.015  H6  1J1 23 
1J1 H7  H7  H 0 1 N N N 2.565  83.182 -4.055 6.573  1.883  -0.693 H7  1J1 24 
1J1 H8  H8  H 0 1 N N N 3.624  84.197 -3.019 6.606  1.644  1.082  H8  1J1 25 
1J1 H9  H9  H 0 1 N N N 13.069 88.191 -5.849 -6.737 2.101  0.281  H9  1J1 26 
1J1 H10 H10 H 0 1 N N N 10.541 89.417 -7.814 -4.366 -0.289 1.511  H10 1J1 27 
1J1 H11 H11 H 0 1 N N N 11.612 88.655 -9.820 -4.656 -1.761 -1.027 H11 1J1 28 
1J1 H12 H12 H 0 1 N N N 10.970 87.163 -9.653 -3.816 -2.274 0.314  H12 1J1 29 
1J1 H14 H14 H 0 1 N N N 9.687  86.503 -7.657 -3.129 1.352  0.065  H14 1J1 30 
1J1 H15 H15 H 0 1 N N N 9.539  87.705 -6.331 -3.222 0.187  -1.277 H15 1J1 31 
1J1 H16 H16 H 0 1 N N N 4.609  85.853 -8.140 1.676  0.778  -0.948 H16 1J1 32 
1J1 H17 H17 H 0 1 N N N 2.778  84.972 -6.926 4.038  0.401  -1.643 H17 1J1 33 
1J1 H18 H18 H 0 1 N N N 4.107  83.587 -5.714 4.255  1.410  1.210  H18 1J1 34 
1J1 H19 H19 H 0 1 N N N 4.830  84.968 -4.821 4.287  2.339  -0.328 H19 1J1 35 
1J1 H20 H20 H 0 1 N N N 1.341  85.517 -3.045 7.347  -0.663 0.101  H20 1J1 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 
1J1 N18 C2  SING N N 1  
1J1 C2  C3  SING N N 2  
1J1 C2  C1  SING N N 3  
1J1 C4  C3  SING N N 4  
1J1 C4  C5  SING N N 5  
1J1 O8  C1  DOUB N N 6  
1J1 C6  N7  SING N N 7  
1J1 C6  C5  SING N N 8  
1J1 N7  C10 SING N N 9  
1J1 C1  O9  SING N N 10 
1J1 C10 C11 SING N N 11 
1J1 C10 O16 DOUB N N 12 
1J1 C11 N17 SING N N 13 
1J1 C11 C12 SING N N 14 
1J1 N17 C14 DOUB N N 15 
1J1 C12 C13 SING N N 16 
1J1 C13 C14 SING N N 17 
1J1 C4  H1  SING N N 18 
1J1 C4  H2  SING N N 19 
1J1 C5  H3  SING N N 20 
1J1 C5  H4  SING N N 21 
1J1 C6  H5  SING N N 22 
1J1 C6  H6  SING N N 23 
1J1 C13 H7  SING N N 24 
1J1 C13 H8  SING N N 25 
1J1 O9  H9  SING N N 26 
1J1 C2  H10 SING N N 27 
1J1 N18 H11 SING N N 28 
1J1 N18 H12 SING N N 29 
1J1 C3  H14 SING N N 30 
1J1 C3  H15 SING N N 31 
1J1 N7  H16 SING N N 32 
1J1 C11 H17 SING N N 33 
1J1 C12 H18 SING N N 34 
1J1 C12 H19 SING N N 35 
1J1 C14 H20 SING 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 
1J1 SMILES           ACDLabs              12.01 "O=C(NCCCCC(C(=O)O)N)C1N=CCC1"                                                                                    
1J1 InChI            InChI                1.03  "InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1" 
1J1 InChIKey         InChI                1.03  HFVPBQOSFYXKQZ-DTWKUNHWSA-N                                                                                       
1J1 SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CCCCNC(=O)[C@H]1CCC=N1)C(O)=O"                                                                           
1J1 SMILES           CACTVS               3.370 "N[CH](CCCCNC(=O)[CH]1CCC=N1)C(O)=O"                                                                              
1J1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1C[C@@H](N=C1)C(=O)NCCCC[C@@H](C(=O)O)N"                                                                        
1J1 SMILES           "OpenEye OEToolkits" 1.7.6 "C1CC(N=C1)C(=O)NCCCCC(C(=O)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 
1J1 "SYSTEMATIC NAME" ACDLabs              12.01 "N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine"                       
1J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2R)-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]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 
1J1 "Create component" 2013-02-11 RCSB 
1J1 "Initial release"  2013-06-12 RCSB 
1J1 "Modify synonyms"  2020-05-26 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 1J1 pyrroline-carboxy-lysine ? ? 
2 1J1 PCL                      ? ? 
# 
