data_5T3
# 
_chem_comp.id                                    5T3 
_chem_comp.name                                  N~6~-ethyl-N~6~-propan-2-yl-L-lysine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H24 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-12-19 
_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                        216.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5T3 
_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        6V8W 
_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.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 
5T3 N   N   N 0 1 N N N Y Y N 110.802 1.630  9.318  3.334  1.825  -0.113 N   5T3 1  
5T3 CA  CA  C 0 1 N N S Y N N 111.691 0.471  9.519  3.259  0.456  0.414  CA  5T3 2  
5T3 C   C   C 0 1 N N N Y N Y 110.809 -0.438 10.365 4.503  -0.301 0.026  C   5T3 3  
5T3 O   O   O 0 1 N N N Y N Y 110.792 -0.376 11.576 5.183  0.085  -0.895 O   5T3 4  
5T3 CB  CB  C 0 1 N N N N N N 112.997 0.746  10.236 2.031  -0.248 -0.168 CB  5T3 5  
5T3 CG  CG  C 0 1 N N N N N N 113.846 -0.473 9.998  0.762  0.447  0.328  CG  5T3 6  
5T3 CD  CD  C 0 1 N N N N N N 115.316 -0.287 10.336 -0.466 -0.257 -0.255 CD  5T3 7  
5T3 CE  CE  C 0 1 N N N N N N 115.685 1.085  10.861 -1.735 0.438  0.241  CE  5T3 8  
5T3 NZ  NZ  N 0 1 N N N N N N 117.138 1.228  10.989 -2.914 -0.237 -0.318 NZ  5T3 9  
5T3 CH1 CH1 C 0 1 N N N N N N 117.693 0.925  12.324 -4.135 0.536  -0.061 CH1 5T3 10 
5T3 CH2 CH2 C 0 1 N N N N N N 117.740 2.403  10.333 -3.036 -1.604 0.207  CH2 5T3 11 
5T3 CT1 CT1 C 0 1 N N N N N N 116.740 1.332  13.435 -4.206 0.899  1.424  CT1 5T3 12 
5T3 CT2 CT2 C 0 1 N N N N N N 118.001 3.616  11.178 -4.020 -2.396 -0.655 CT2 5T3 13 
5T3 CT3 CT3 C 0 1 N N N N N N 118.101 -0.538 12.429 -4.114 1.816  -0.898 CT3 5T3 14 
5T3 H2  H   H 0 1 N Y N Y Y N 109.975 1.337  8.839  3.410  1.821  -1.119 H1  5T3 15 
5T3 H   H2  H 0 1 N N N Y Y N 110.553 2.017  10.206 2.542  2.372  0.188  H2  5T3 16 
5T3 HA  HA  H 0 1 N N N Y N N 111.898 -0.016 8.555  3.177  0.489  1.500  H4  5T3 17 
5T3 HB2 HB2 H 0 1 N N N N N N 113.483 1.641  9.821  2.069  -0.203 -1.257 H6  5T3 18 
5T3 HB3 HB3 H 0 1 N N N N N N 112.823 0.890  11.313 2.024  -1.290 0.152  H7  5T3 19 
5T3 HG2 HG2 H 0 1 N N N N N N 113.452 -1.293 10.616 0.724  0.402  1.416  H8  5T3 20 
5T3 HG3 HG3 H 0 1 N N N N N N 113.769 -0.744 8.935  0.769  1.489  0.007  H9  5T3 21 
5T3 HD2 HD2 H 0 1 N N N N N N 115.586 -1.029 11.102 -0.428 -0.212 -1.343 H10 5T3 22 
5T3 HD3 HD3 H 0 1 N N N N N N 115.902 -0.472 9.423  -0.473 -1.299 0.066  H11 5T3 23 
5T3 HE2 HE2 H 0 1 N N N N N N 115.309 1.849  10.165 -1.773 0.393  1.330  H12 5T3 24 
5T3 HE3 HE3 H 0 1 N N N N N N 115.222 1.228  11.848 -1.728 1.480  -0.079 H13 5T3 25 
5T3 H15 H15 H 0 1 N N N N N N 118.607 1.524  12.447 -5.007 -0.060 -0.331 H15 5T3 26 
5T3 H16 H16 H 0 1 N N N N N N 118.704 2.085  9.909  -2.060 -2.090 0.185  H16 5T3 27 
5T3 H17 H17 H 0 1 N N N N N N 117.064 2.708  9.520  -3.399 -1.567 1.234  H17 5T3 28 
5T3 H18 H18 H 0 1 N N N N N N 117.188 1.091  14.410 -3.335 1.496  1.694  H18 5T3 29 
5T3 H19 H19 H 0 1 N N N N N N 116.550 2.414  13.377 -5.113 1.473  1.615  H19 5T3 30 
5T3 H20 H20 H 0 1 N N N N N N 115.792 0.786  13.323 -4.222 -0.013 2.021  H20 5T3 31 
5T3 H21 H21 H 0 1 N N N N N N 118.448 4.406  10.557 -5.019 -1.971 -0.549 H21 5T3 32 
5T3 H22 H22 H 0 1 N N N N N N 117.053 3.977  11.604 -3.712 -2.345 -1.699 H22 5T3 33 
5T3 H23 H23 H 0 1 N N N N N N 118.693 3.354  11.992 -4.032 -3.437 -0.330 H23 5T3 34 
5T3 H24 H24 H 0 1 N N N N N N 118.510 -0.734 13.431 -4.108 1.558  -1.957 H24 5T3 35 
5T3 H25 H25 H 0 1 N N N N N N 117.222 -1.177 12.260 -5.000 2.412  -0.675 H25 5T3 36 
5T3 H26 H26 H 0 1 N N N N N N 118.866 -0.760 11.671 -3.220 2.392  -0.659 H26 5T3 37 
5T3 OXT OXT O 0 1 N Y N Y N Y 110.033 -1.274 9.703  4.856  -1.405 0.704  O1  5T3 38 
5T3 HXT HXT H 0 1 N Y N Y N Y 109.506 -1.772 10.317 5.662  -1.856 0.418  H3  5T3 39 
# 
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 
5T3 N   CA  SING N N 1  
5T3 CA  CB  SING N N 2  
5T3 CA  C   SING N N 3  
5T3 CG  CB  SING N N 4  
5T3 CG  CD  SING N N 5  
5T3 CH2 NZ  SING N N 6  
5T3 CH2 CT2 SING N N 7  
5T3 CD  CE  SING N N 8  
5T3 C   O   DOUB N N 9  
5T3 CE  NZ  SING N N 10 
5T3 NZ  CH1 SING N N 11 
5T3 CH1 CT3 SING N N 12 
5T3 CH1 CT1 SING N N 13 
5T3 N   H2  SING N N 14 
5T3 N   H   SING N N 15 
5T3 CA  HA  SING N N 16 
5T3 CB  HB2 SING N N 17 
5T3 CB  HB3 SING N N 18 
5T3 CG  HG2 SING N N 19 
5T3 CG  HG3 SING N N 20 
5T3 CD  HD2 SING N N 21 
5T3 CD  HD3 SING N N 22 
5T3 CE  HE2 SING N N 23 
5T3 CE  HE3 SING N N 24 
5T3 CH1 H15 SING N N 25 
5T3 CH2 H16 SING N N 26 
5T3 CH2 H17 SING N N 27 
5T3 CT1 H18 SING N N 28 
5T3 CT1 H19 SING N N 29 
5T3 CT1 H20 SING N N 30 
5T3 CT2 H21 SING N N 31 
5T3 CT2 H22 SING N N 32 
5T3 CT2 H23 SING N N 33 
5T3 CT3 H24 SING N N 34 
5T3 CT3 H25 SING N N 35 
5T3 CT3 H26 SING N N 36 
5T3 C   OXT SING N N 37 
5T3 OXT HXT SING N N 38 
# 
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 
5T3 SMILES           ACDLabs              12.01 "NC(CCCCN(C(C)C)CC)C(=O)O"                                                                            
5T3 InChI            InChI                1.03  "InChI=1S/C11H24N2O2/c1-4-13(9(2)3)8-6-5-7-10(12)11(14)15/h9-10H,4-8,12H2,1-3H3,(H,14,15)/t10-/m0/s1" 
5T3 InChIKey         InChI                1.03  OTXXVURLCXYYLN-JTQLQIEISA-N                                                                           
5T3 SMILES_CANONICAL CACTVS               3.385 "CCN(CCCC[C@H](N)C(O)=O)C(C)C"                                                                        
5T3 SMILES           CACTVS               3.385 "CCN(CCCC[CH](N)C(O)=O)C(C)C"                                                                         
5T3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CCCC[C@@H](C(=O)O)N)C(C)C"                                                                       
5T3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CCCCC(C(=O)O)N)C(C)C"                                                                            
# 
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 
5T3 "SYSTEMATIC NAME" ACDLabs              12.01 N~6~-ethyl-N~6~-propan-2-yl-L-lysine                        
5T3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-6-[ethyl(propan-2-yl)amino]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 
5T3 "Create component" 2019-12-19 RCSB 
5T3 "Initial release"  2020-01-15 RCSB 
5T3 "Modify backbone"  2023-11-03 PDBE 
# 
