data_KR3
# 
_chem_comp.id                                    KR3 
_chem_comp.name                                  "N~6~-(ethoxycarbonyl)-L-lysine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-14 
_chem_comp.pdbx_modified_date                    2023-08-11 
_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                        218.250 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     KR3 
_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        7TYA 
_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 
KR3 N   N1  N 0 1 N N N 197.371 176.491 192.465 3.921  1.688  -0.442 N   KR3 1  
KR3 CA  C1  C 0 1 N N S 197.394 177.668 193.404 3.855  0.426  0.308  CA  KR3 2  
KR3 CB  C2  C 0 1 N N N 197.943 178.813 192.587 2.611  -0.355 -0.119 CB  KR3 3  
KR3 C5  C3  C 0 1 N N N 200.562 186.356 191.384 -7.061 -0.847 -0.455 C5  KR3 4  
KR3 C   C4  C 0 1 N N N 195.989 177.900 193.906 5.086  -0.394 0.020  C   KR3 5  
KR3 C4  C5  C 0 1 N N N 201.450 185.339 192.091 -5.944 0.072  0.043  C4  KR3 6  
KR3 CG  C6  C 0 1 N N N 199.448 178.771 192.420 1.357  0.422  0.286  CG  KR3 7  
KR3 CD  C7  C 0 1 N N N 200.019 180.117 192.840 0.112  -0.359 -0.140 CD  KR3 8  
KR3 CE  C8  C 0 1 N N N 201.343 180.361 192.133 -1.142 0.418  0.265  CE  KR3 9  
KR3 NZ  N2  N 0 1 N N N 201.413 181.694 191.432 -2.333 -0.330 -0.143 NZ  KR3 10 
KR3 O   O1  O 0 1 N N N 195.833 178.231 195.092 5.743  -0.171 -0.969 O   KR3 11 
KR3 C1  C9  C 0 1 N N N 201.194 182.955 192.515 -3.560 0.166  0.112  C1  KR3 12 
KR3 O2  O2  O 0 1 N N N 201.387 182.868 193.702 -3.678 1.233  0.680  O2  KR3 13 
KR3 O3  O3  O 0 1 N N N 200.765 184.117 191.937 -4.655 -0.522 -0.263 O3  KR3 14 
KR3 OXT O4  O 0 1 N Y N 195.005 177.742 193.034 5.453  -1.372 0.863  OXT KR3 15 
KR3 H1  H1  H 0 1 N N N 197.015 175.689 192.944 4.699  2.252  -0.132 H1  KR3 16 
KR3 H   H2  H 0 1 N Y N 196.784 176.700 191.683 3.971  1.517  -1.435 H   KR3 17 
KR3 H4  H4  H 0 1 N N N 198.064 177.459 194.251 3.802  0.640  1.375  H4  KR3 18 
KR3 H5  H5  H 0 1 N N N 197.674 179.756 193.085 2.620  -0.492 -1.200 H5  KR3 19 
KR3 H6  H6  H 0 1 N N N 197.481 178.781 191.589 2.608  -1.329 0.371  H6  KR3 20 
KR3 H7  H7  H 0 1 N N N 201.020 187.354 191.452 -6.981 -1.816 0.038  H7  KR3 21 
KR3 H8  H8  H 0 1 N N N 200.452 186.074 190.326 -8.029 -0.400 -0.225 H8  KR3 22 
KR3 H9  H9  H 0 1 N N N 199.572 186.374 191.863 -6.969 -0.978 -1.533 H9  KR3 23 
KR3 H10 H10 H 0 1 N N N 202.442 185.292 191.619 -6.024 1.041  -0.449 H10 KR3 24 
KR3 H11 H11 H 0 1 N N N 201.562 185.592 193.156 -6.036 0.204  1.122  H11 KR3 25 
KR3 H12 H12 H 0 1 N N N 199.869 177.976 193.053 1.347  0.559  1.368  H12 KR3 26 
KR3 H13 H13 H 0 1 N N N 199.699 178.574 191.367 1.359  1.396  -0.203 H13 KR3 27 
KR3 H14 H14 H 0 1 N N N 200.180 180.121 193.928 0.122  -0.496 -1.221 H14 KR3 28 
KR3 H15 H15 H 0 1 N N N 199.310 180.914 192.571 0.110  -1.333 0.349  H15 KR3 29 
KR3 H16 H16 H 0 1 N N N 201.491 179.567 191.386 -1.151 0.555  1.346  H16 KR3 30 
KR3 H17 H17 H 0 1 N N N 202.150 180.317 192.880 -1.139 1.393  -0.224 H17 KR3 31 
KR3 H18 H18 H 0 1 N N N 201.569 181.811 190.451 -2.239 -1.182 -0.597 H18 KR3 32 
KR3 HXT H19 H 0 1 N Y N 194.174 177.921 193.458 6.250  -1.871 0.636  HXT KR3 33 
# 
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 
KR3 C5  C4  SING N N 1  
KR3 NZ  CE  SING N N 2  
KR3 NZ  C1  SING N N 3  
KR3 O3  C4  SING N N 4  
KR3 O3  C1  SING N N 5  
KR3 CE  CD  SING N N 6  
KR3 CG  CB  SING N N 7  
KR3 CG  CD  SING N N 8  
KR3 N   CA  SING N N 9  
KR3 C1  O2  DOUB N N 10 
KR3 CB  CA  SING N N 11 
KR3 CA  C   SING N N 12 
KR3 C   O   DOUB N N 13 
KR3 C   OXT SING N N 14 
KR3 N   H1  SING N N 15 
KR3 N   H   SING N N 16 
KR3 CA  H4  SING N N 17 
KR3 CB  H5  SING N N 18 
KR3 CB  H6  SING N N 19 
KR3 C5  H7  SING N N 20 
KR3 C5  H8  SING N N 21 
KR3 C5  H9  SING N N 22 
KR3 C4  H10 SING N N 23 
KR3 C4  H11 SING N N 24 
KR3 CG  H12 SING N N 25 
KR3 CG  H13 SING N N 26 
KR3 CD  H14 SING N N 27 
KR3 CD  H15 SING N N 28 
KR3 CE  H16 SING N N 29 
KR3 CE  H17 SING N N 30 
KR3 NZ  H18 SING N N 31 
KR3 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 
KR3 SMILES           ACDLabs              12.01 "O=C(NCCCCC(N)C(=O)O)OCC"                                                                               
KR3 InChI            InChI                1.03  "InChI=1S/C9H18N2O4/c1-2-15-9(14)11-6-4-3-5-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1" 
KR3 InChIKey         InChI                1.03  XMVZHEKLZHYPQS-ZETCQYMHSA-N                                                                             
KR3 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)NCCCC[C@H](N)C(O)=O"                                                                           
KR3 SMILES           CACTVS               3.385 "CCOC(=O)NCCCC[CH](N)C(O)=O"                                                                            
KR3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)NCCCC[C@@H](C(=O)O)N"                                                                          
KR3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=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 
KR3 "SYSTEMATIC NAME" ACDLabs              12.01 "N~6~-(ethoxycarbonyl)-L-lysine"                        
KR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-6-(ethoxycarbonylamino)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 
KR3 "Create component" 2022-02-14 RCSB 
KR3 "Initial release"  2023-08-16 RCSB 
# 
