data_LDH # _chem_comp.id LDH _chem_comp.name N~6~-ETHYL-L-LYSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H18 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 2007-07-09 _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 174.241 _chem_comp.one_letter_code K _chem_comp.three_letter_code LDH _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 ? _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 LDH N N N 0 1 N N N Y Y N -21.873 0.872 -17.979 2.500 1.782 0.079 N LDH 1 LDH CA CA C 0 1 N N S Y N N -22.337 1.732 -19.041 2.448 0.362 0.450 CA LDH 2 LDH CB CB C 0 1 N N N N N N -21.847 3.170 -18.799 1.217 -0.287 -0.186 CB LDH 3 LDH CG CG C 0 1 N N N N N N -22.930 4.191 -18.408 -0.049 0.333 0.407 CG LDH 4 LDH CD CD C 0 1 N N N N N N -23.317 4.149 -16.941 -1.281 -0.315 -0.229 CD LDH 5 LDH CE CE C 0 1 N N N N N N -24.822 3.934 -16.740 -2.547 0.305 0.364 CE LDH 6 LDH NZ NZ N 0 1 N N N N N N -25.175 3.876 -15.320 -3.729 -0.318 -0.247 NZ LDH 7 LDH CH CH C 0 1 N N N N N N -26.586 3.540 -15.210 -4.967 0.254 0.299 CH LDH 8 LDH C1 C1 C 0 1 N N N N N N -27.057 3.394 -13.811 -6.174 -0.418 -0.359 C1 LDH 9 LDH C C C 0 1 N N N Y N Y -21.827 1.239 -20.369 3.693 -0.332 -0.042 C LDH 10 LDH O O O 0 1 N N N Y N Y -22.695 1.079 -21.185 4.351 0.164 -0.925 O LDH 11 LDH OXT OXT O 0 1 N Y N Y N Y -20.531 1.206 -20.515 4.069 -1.500 0.501 OXT LDH 12 LDH H HN1 H 0 1 N N N Y Y N -21.766 -0.059 -18.327 3.269 2.248 0.539 HN1 LDH 13 LDH H2 HN2 H 0 1 N Y N Y Y N -20.993 1.205 -17.641 2.558 1.893 -0.922 HN2 LDH 14 LDH HA HA H 0 1 N N N Y N N -23.437 1.719 -19.054 2.387 0.272 1.535 HA LDH 15 LDH HB1 HB1 H 0 1 N N N N N N -21.116 3.135 -17.977 1.234 -0.119 -1.263 HB1 LDH 16 LDH HB2 HB2 H 0 1 N N N N N N -21.439 3.516 -19.760 1.226 -1.358 0.015 HB2 LDH 17 LDH HG1 HG1 H 0 1 N N N N N N -22.544 5.197 -18.629 -0.066 0.166 1.484 HG1 LDH 18 LDH HG2 HG2 H 0 1 N N N N N N -23.832 3.939 -18.985 -0.058 1.405 0.206 HG2 LDH 19 LDH HD1 HD1 H 0 1 N N N N N N -22.778 3.318 -16.461 -1.264 -0.147 -1.306 HD1 LDH 20 LDH HD2 HD2 H 0 1 N N N N N N -23.052 5.119 -16.494 -1.272 -1.387 -0.028 HD2 LDH 21 LDH HE1 HE1 H 0 1 N N N N N N -25.364 4.771 -17.205 -2.564 0.137 1.441 HE1 LDH 22 LDH HE2 HE2 H 0 1 N N N N N N -25.098 2.975 -17.203 -2.556 1.376 0.163 HE2 LDH 23 LDH HNZ HNZ H 0 1 N N N N N N -24.624 3.179 -14.862 -3.704 -0.232 -1.252 HNZ LDH 24 LDH HH1 HH1 H 0 1 N N N N N N -27.167 4.345 -15.683 -5.001 0.086 1.376 HH1 LDH 25 LDH HH2 HH2 H 0 1 N N N N N N -26.726 2.566 -15.702 -4.993 1.325 0.098 HH2 LDH 26 LDH H11 H11 H 0 1 N N N N N N -26.191 3.358 -13.134 -6.140 -0.250 -1.436 H11 LDH 27 LDH H12 H12 H 0 1 N N N N N N -27.693 4.252 -13.547 -6.148 -1.489 -0.158 H12 LDH 28 LDH H13 H13 H 0 1 N N N N N N -27.636 2.464 -13.715 -7.092 0.006 0.046 H13 LDH 29 LDH HXT HXT H 0 1 N Y N Y N Y -20.319 1.024 -21.423 4.874 -1.907 0.152 HXT LDH 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 LDH N CA SING N N 1 LDH N H SING N N 2 LDH N H2 SING N N 3 LDH CA CB SING N N 4 LDH CA C SING N N 5 LDH CA HA SING N N 6 LDH CB CG SING N N 7 LDH CB HB1 SING N N 8 LDH CB HB2 SING N N 9 LDH CG CD SING N N 10 LDH CG HG1 SING N N 11 LDH CG HG2 SING N N 12 LDH CD CE SING N N 13 LDH CD HD1 SING N N 14 LDH CD HD2 SING N N 15 LDH CE NZ SING N N 16 LDH CE HE1 SING N N 17 LDH CE HE2 SING N N 18 LDH NZ CH SING N N 19 LDH NZ HNZ SING N N 20 LDH CH C1 SING N N 21 LDH CH HH1 SING N N 22 LDH CH HH2 SING N N 23 LDH C1 H11 SING N N 24 LDH C1 H12 SING N N 25 LDH C1 H13 SING N N 26 LDH C O DOUB N N 27 LDH C OXT SING N N 28 LDH OXT HXT SING N N 29 # 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 LDH SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNCC" LDH SMILES_CANONICAL CACTVS 3.341 "CCNCCCC[C@H](N)C(O)=O" LDH SMILES CACTVS 3.341 "CCNCCCC[CH](N)C(O)=O" LDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNCCCC[C@@H](C(=O)O)N" LDH SMILES "OpenEye OEToolkits" 1.5.0 "CCNCCCCC(C(=O)O)N" LDH InChI InChI 1.03 "InChI=1S/C8H18N2O2/c1-2-10-6-4-3-5-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-/m0/s1" LDH InChIKey InChI 1.03 PJWAKMZYPDSMFR-ZETCQYMHSA-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 LDH "SYSTEMATIC NAME" ACDLabs 10.04 N~6~-ethyl-L-lysine LDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-ethylamino-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 LDH "Create component" 2007-07-09 RCSB LDH "Modify descriptor" 2011-06-04 RCSB LDH "Modify backbone" 2023-11-03 PDBE #