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 #