data_LLO # _chem_comp.id LLO _chem_comp.name "N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H26 N2 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms 4-Hydroxy-4-Methyl-2-Pentanone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 246.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLO _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 3NXF _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 LLO C C C 0 1 N N N 37.417 -14.161 18.722 -5.318 0.621 -0.073 C LLO 1 LLO N N N 0 1 N N N 38.015 -15.326 16.647 -4.431 -1.528 0.636 N LLO 2 LLO O O O 0 1 N N N 36.596 -14.941 19.234 -6.112 0.001 -0.740 O LLO 3 LLO O1 O1 O 0 1 N N N 29.378 -12.005 12.225 3.213 1.602 -0.457 O1 LLO 4 LLO C8 C8 C 0 1 N N N 29.784 -10.071 13.563 4.319 1.010 1.609 C8 LLO 5 LLO CA CA C 0 1 N N S 37.560 -14.053 17.211 -4.147 -0.088 0.558 CA LLO 6 LLO CB CB C 0 1 N N N 36.239 -13.631 16.553 -2.895 0.139 -0.292 CB LLO 7 LLO CD CD C 0 1 N N N 35.349 -11.495 15.602 -0.431 -0.248 -0.437 CD LLO 8 LLO CE CE C 0 1 N N N 35.000 -10.760 14.305 0.781 -0.862 0.267 CE LLO 9 LLO CG CG C 0 1 N N N 36.400 -12.596 15.432 -1.683 -0.475 0.412 CG LLO 10 LLO NZ NZ N 0 1 N N N 33.558 -10.645 14.082 1.983 -0.644 -0.548 NZ LLO 11 LLO C11 C11 C 0 1 N N N 30.340 -10.966 12.461 4.375 0.967 0.080 C11 LLO 12 LLO C12 C12 C 0 1 N N N 31.677 -11.646 12.820 4.422 -0.489 -0.387 C12 LLO 13 LLO C13 C13 C 0 1 N N S 32.928 -10.753 12.764 3.169 -1.222 0.098 C13 LLO 14 LLO C14 C14 C 0 1 N N N 33.896 -11.221 11.670 3.274 -2.705 -0.261 C14 LLO 15 LLO C16 C16 C 0 1 N N N 30.430 -10.072 11.222 5.627 1.699 -0.405 C16 LLO 16 LLO OXT OXT O 0 1 N Y N 37.710 -12.933 19.394 -5.474 1.943 0.100 OXT LLO 17 LLO HN HN H 0 1 N N N 38.104 -15.239 15.655 -5.216 -1.709 1.245 HN LLO 18 LLO HNA HNA H 0 1 N N N 38.902 -15.567 17.041 -4.588 -1.916 -0.282 HNA LLO 19 LLO HO1 HO1 H 0 1 N N N 29.696 -12.582 11.541 3.182 1.612 -1.423 HO1 LLO 20 LLO H8 H8 H 0 1 N N N 30.497 -9.260 13.772 3.426 0.488 1.954 H8 LLO 21 LLO H8A H8A H 0 1 N N N 28.825 -9.641 13.237 5.205 0.525 2.019 H8A LLO 22 LLO H8B H8B H 0 1 N N N 29.628 -10.666 14.475 4.285 2.047 1.942 H8B LLO 23 LLO HA HA H 0 1 N N N 38.311 -13.277 17.002 -3.982 0.305 1.561 HA LLO 24 LLO HB HB H 0 1 N N N 35.773 -14.529 16.121 -3.026 -0.332 -1.266 HB LLO 25 LLO HBA HBA H 0 1 N N N 35.598 -13.191 17.331 -2.735 1.209 -0.424 HBA LLO 26 LLO HD HD H 0 1 N N N 35.744 -10.756 16.315 -0.271 0.822 -0.569 HD LLO 27 LLO HDA HDA H 0 1 N N N 34.429 -11.960 15.987 -0.562 -0.719 -1.411 HDA LLO 28 LLO HE HE H 0 1 N N N 35.423 -9.746 14.358 0.912 -0.391 1.242 HE LLO 29 LLO HEA HEA H 0 1 N N N 35.436 -11.318 13.464 0.621 -1.932 0.400 HEA LLO 30 LLO HG HG H 0 1 N N N 37.406 -12.154 15.482 -1.552 -0.004 1.387 HG LLO 31 LLO HGA HGA H 0 1 N N N 36.264 -13.087 14.457 -1.844 -1.545 0.545 HGA LLO 32 LLO HNZ HNZ H 0 1 N N N 33.153 -11.382 14.623 1.861 -1.016 -1.478 HNZ LLO 33 LLO H12 H12 H 0 1 N N N 31.588 -12.020 13.851 4.462 -0.520 -1.476 H12 LLO 34 LLO H12A H12A H 0 0 N N N 31.829 -12.467 12.104 5.308 -0.974 0.023 H12A LLO 35 LLO H13 H13 H 0 1 N N N 32.617 -9.735 12.485 3.082 -1.115 1.179 H13 LLO 36 LLO H14 H14 H 0 1 N N N 33.363 -11.281 10.709 3.362 -2.812 -1.342 H14 LLO 37 LLO H14A H14A H 0 0 N N N 34.726 -10.505 11.584 4.155 -3.134 0.219 H14A LLO 38 LLO H14B H14B H 0 0 N N N 34.293 -12.213 11.932 2.382 -3.227 0.085 H14B LLO 39 LLO H16 H16 H 0 1 N N N 31.166 -9.274 11.398 5.594 2.736 -0.072 H16 LLO 40 LLO H16A H16A H 0 0 N N N 30.743 -10.675 10.357 6.513 1.214 0.005 H16A LLO 41 LLO H16B H16B H 0 0 N N N 29.445 -9.625 11.021 5.667 1.668 -1.494 H16B LLO 42 LLO HXT HXT H 0 1 N Y N 37.201 -12.880 20.194 -6.238 2.354 -0.328 HXT LLO 43 # # 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 LLO C O DOUB N N 1 LLO N CA SING N N 2 LLO O1 C11 SING N N 3 LLO CA C SING N N 4 LLO CB CA SING N N 5 LLO CE CD SING N N 6 LLO CG CB SING N N 7 LLO CG CD SING N N 8 LLO NZ CE SING N N 9 LLO C11 C8 SING N N 10 LLO C11 C12 SING N N 11 LLO C13 NZ SING N N 12 LLO C13 C12 SING N N 13 LLO C14 C13 SING N N 14 LLO C16 C11 SING N N 15 LLO C OXT SING N N 16 LLO N HN SING N N 17 LLO N HNA SING N N 18 LLO O1 HO1 SING N N 19 LLO C8 H8 SING N N 20 LLO C8 H8A SING N N 21 LLO C8 H8B SING N N 22 LLO CA HA SING N N 23 LLO CB HB SING N N 24 LLO CB HBA SING N N 25 LLO CD HD SING N N 26 LLO CD HDA SING N N 27 LLO CE HE SING N N 28 LLO CE HEA SING N N 29 LLO CG HG SING N N 30 LLO CG HGA SING N N 31 LLO NZ HNZ SING N N 32 LLO C12 H12 SING N N 33 LLO C12 H12A SING N N 34 LLO C13 H13 SING N N 35 LLO C14 H14 SING N N 36 LLO C14 H14A SING N N 37 LLO C14 H14B SING N N 38 LLO C16 H16 SING N N 39 LLO C16 H16A SING N N 40 LLO C16 H16B SING N N 41 LLO OXT HXT SING N N 42 # # 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 LLO SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(CC(O)(C)C)C" LLO SMILES_CANONICAL CACTVS 3.370 "C[C@@H](CC(C)(C)O)NCCCC[C@H](N)C(O)=O" LLO SMILES CACTVS 3.370 "C[CH](CC(C)(C)O)NCCCC[CH](N)C(O)=O" LLO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CC(C)(C)O)NCCCC[C@@H](C(=O)O)N" LLO SMILES "OpenEye OEToolkits" 1.7.0 "CC(CC(C)(C)O)NCCCCC(C(=O)O)N" LLO InChI InChI 1.03 "InChI=1S/C12H26N2O3/c1-9(8-12(2,3)17)14-7-5-4-6-10(13)11(15)16/h9-10,14,17H,4-8,13H2,1-3H3,(H,15,16)/t9-,10-/m0/s1" LLO InChIKey InChI 1.03 DFHXLOGIWRRFER-UWVGGRQHSA-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 LLO "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(2S)-4-hydroxy-4-methylpentan-2-yl]-L-lysine" LLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-6-[[(2S)-4-hydroxy-4-methyl-pentan-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 LLO "Create component" 2010-07-20 RCSB LLO "Modify descriptor" 2011-06-04 RCSB LLO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LLO _pdbx_chem_comp_synonyms.name 4-Hydroxy-4-Methyl-2-Pentanone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##