data_KEO # _chem_comp.id KEO _chem_comp.name "e(R)-beta-lysyl-hydroxylysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H26 N4 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _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 290.359 _chem_comp.one_letter_code K _chem_comp.three_letter_code KEO _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 6ENU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KEO CA CA C 0 1 N N S Y N N 177.342 201.288 197.779 5.545 -0.123 -0.457 CA KEO 1 KEO N N N 0 1 N N N Y Y N 177.359 200.335 198.885 5.725 -1.520 -0.038 N KEO 2 KEO C C C 0 1 N N N Y N Y 177.114 200.666 196.404 6.760 0.679 -0.067 C KEO 3 KEO O O O 0 1 N N N Y N Y 177.365 201.291 195.435 7.504 0.269 0.792 O KEO 4 KEO CB CB C 0 1 N N N N N N 178.575 202.179 197.746 4.308 0.459 0.230 C01 KEO 5 KEO CG CG C 0 1 N N S N N N 178.270 203.596 198.184 3.059 -0.275 -0.262 C02 KEO 6 KEO CD CD C 0 1 N N N N N N 179.478 204.105 198.934 1.812 0.388 0.329 C03 KEO 7 KEO CE CE C 0 1 N N N N N N 179.399 205.611 199.039 0.560 -0.266 -0.260 C04 KEO 8 KEO C05 C05 C 0 1 N N N N N N 179.267 207.665 197.674 -1.859 -0.047 -0.070 C05 KEO 9 KEO C06 C06 C 0 1 N N N N N N 179.417 208.484 198.947 -3.087 0.605 0.511 C06 KEO 10 KEO C07 C07 C 0 1 N N S N N N 180.417 209.594 198.711 -4.339 -0.048 -0.077 C07 KEO 11 KEO C08 C08 C 0 1 N N N N N N 179.652 210.898 198.574 -5.582 0.695 0.416 C08 KEO 12 KEO C09 C09 C 0 1 N N N N N N 179.400 211.506 199.941 -6.824 0.122 -0.268 C09 KEO 13 KEO C10 C10 C 0 1 N N N N N N 180.701 211.819 200.664 -8.067 0.865 0.225 C10 KEO 14 KEO NZ NZ N 0 1 N N N N N N 179.259 206.221 197.740 -0.633 0.369 0.305 N01 KEO 15 KEO N02 N02 N 0 1 N N N N N N 181.107 209.319 197.471 -4.406 -1.452 0.351 N02 KEO 16 KEO N03 N03 N 0 1 N N N N N N 180.551 211.581 202.082 -9.260 0.314 -0.432 N03 KEO 17 KEO O01 O01 O 0 1 N N N N N N 177.181 203.601 199.059 3.114 -1.641 0.154 O01 KEO 18 KEO O02 O02 O 0 1 N N N N N N 179.169 208.216 196.634 -1.974 -0.947 -0.876 O02 KEO 19 KEO OXT OXT O 0 1 N Y N Y N Y 176.624 199.435 196.363 7.015 1.849 -0.674 O1 KEO 20 KEO HA H1 H 0 1 N N N Y N N 176.488 201.959 197.953 5.414 -0.082 -1.538 H1 KEO 21 KEO H2 H2 H 0 1 N Y N Y Y N 177.513 200.823 199.744 5.849 -1.585 0.961 H2 KEO 22 KEO H H3 H 0 1 N N N Y Y N 176.482 199.857 198.926 4.952 -2.092 -0.345 H3 KEO 23 KEO H5 H5 H 0 1 N N N N N N 179.335 201.756 198.419 4.400 0.337 1.309 H5 KEO 24 KEO H6 H6 H 0 1 N N N N N N 178.967 202.203 196.719 4.224 1.519 -0.010 H6 KEO 25 KEO H7 H7 H 0 1 N N N N N N 178.084 204.227 197.303 3.014 -0.228 -1.350 H7 KEO 26 KEO H8 H8 H 0 1 N N N N N N 179.497 203.666 199.943 1.812 0.263 1.411 H8 KEO 27 KEO H9 H9 H 0 1 N N N N N N 180.393 203.821 198.394 1.816 1.450 0.085 H9 KEO 28 KEO H10 H10 H 0 1 N N N N N N 180.318 205.986 199.513 0.560 -0.141 -1.343 H10 KEO 29 KEO H11 H11 H 0 1 N N N N N N 178.531 205.882 199.657 0.557 -1.328 -0.016 H11 KEO 30 KEO H12 H12 H 0 1 N N N N N N 178.444 208.918 199.222 -3.087 0.481 1.594 H12 KEO 31 KEO H13 H13 H 0 1 N N N N N N 179.773 207.836 199.761 -3.083 1.668 0.268 H13 KEO 32 KEO H14 H14 H 0 1 N N N N N N 181.122 209.655 199.553 -4.296 -0.002 -1.165 H14 KEO 33 KEO H15 H15 H 0 1 N N N N N N 180.240 211.602 197.967 -5.673 0.573 1.496 H15 KEO 34 KEO H16 H16 H 0 1 N N N N N N 178.689 210.703 198.080 -5.491 1.754 0.176 H16 KEO 35 KEO H17 H17 H 0 1 N N N N N N 178.828 212.437 199.817 -6.733 0.243 -1.348 H17 KEO 36 KEO H18 H18 H 0 1 N N N N N N 178.818 210.795 200.546 -6.915 -0.938 -0.028 H18 KEO 37 KEO H19 H19 H 0 1 N N N N N N 181.501 211.175 200.270 -8.159 0.743 1.304 H19 KEO 38 KEO H20 H20 H 0 1 N N N N N N 180.965 212.874 200.498 -7.977 1.924 -0.015 H20 KEO 39 KEO H21 H21 H 0 1 N N N N N N 179.160 205.665 196.915 -0.541 1.088 0.949 H21 KEO 40 KEO H22 H22 H 0 1 N N N N N N 181.613 208.461 197.554 -4.446 -1.522 1.357 H22 KEO 41 KEO H23 H23 H 0 1 N N N N N N 180.441 209.242 196.729 -5.189 -1.923 -0.076 H23 KEO 42 KEO H25 H25 H 0 1 N N N N N N 181.411 211.789 202.548 -9.331 -0.680 -0.278 H25 KEO 43 KEO H26 H26 H 0 1 N N N N N N 179.826 212.167 202.443 -10.095 0.789 -0.123 H26 KEO 44 KEO H28 H28 H 0 1 N N N N N N 176.996 204.493 199.329 3.155 -1.758 1.113 H28 KEO 45 KEO HXT H29 H 0 1 N Y N Y N Y 176.519 199.166 195.458 7.806 2.327 -0.390 H29 KEO 46 # 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 KEO O C DOUB N N 1 KEO C CA SING N N 2 KEO O02 C05 DOUB N N 3 KEO N02 C07 SING N N 4 KEO C05 NZ SING N N 5 KEO C05 C06 SING N N 6 KEO NZ CE SING N N 7 KEO CB CA SING N N 8 KEO CB CG SING N N 9 KEO CA N SING N N 10 KEO CG CD SING N N 11 KEO CG O01 SING N N 12 KEO C08 C07 SING N N 13 KEO C08 C09 SING N N 14 KEO C07 C06 SING N N 15 KEO CD CE SING N N 16 KEO C09 C10 SING N N 17 KEO C10 N03 SING N N 18 KEO C OXT SING N N 19 KEO CA HA SING N N 20 KEO N H2 SING N N 21 KEO N H SING N N 22 KEO CB H5 SING N N 23 KEO CB H6 SING N N 24 KEO CG H7 SING N N 25 KEO CD H8 SING N N 26 KEO CD H9 SING N N 27 KEO CE H10 SING N N 28 KEO CE H11 SING N N 29 KEO C06 H12 SING N N 30 KEO C06 H13 SING N N 31 KEO C07 H14 SING N N 32 KEO C08 H15 SING N N 33 KEO C08 H16 SING N N 34 KEO C09 H17 SING N N 35 KEO C09 H18 SING N N 36 KEO C10 H19 SING N N 37 KEO C10 H20 SING N N 38 KEO NZ H21 SING N N 39 KEO N02 H22 SING N N 40 KEO N02 H23 SING N N 41 KEO N03 H25 SING N N 42 KEO N03 H26 SING N N 43 KEO O01 H28 SING N N 44 KEO OXT HXT SING N N 45 # 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 KEO InChI InChI 1.03 "InChI=1S/C12H26N4O4/c13-4-1-2-8(14)6-11(18)16-5-3-9(17)7-10(15)12(19)20/h8-10,17H,1-7,13-15H2,(H,16,18)(H,19,20)/t8-,9-,10-/m0/s1" KEO InChIKey InChI 1.03 PVEXBIJTZBFREJ-GUBZILKMSA-N KEO SMILES_CANONICAL CACTVS 3.385 "NCCC[C@H](N)CC(=O)NCC[C@H](O)C[C@H](N)C(O)=O" KEO SMILES CACTVS 3.385 "NCCC[CH](N)CC(=O)NCC[CH](O)C[CH](N)C(O)=O" KEO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C[C@@H](CC(=O)NCC[C@@H](C[C@@H](C(=O)O)N)O)N)CN" KEO SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(CC(=O)NCCC(CC(C(=O)O)N)O)N)CN" # _pdbx_chem_comp_identifier.comp_id KEO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},4~{S})-2-azanyl-6-[[(3~{S})-3,6-bis(azanyl)hexanoyl]amino]-4-oxidanyl-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 KEO "Create component" 2017-10-05 EBI KEO "Other modification" 2017-10-05 EBI KEO "Other modification" 2017-10-06 EBI KEO "Initial release" 2017-11-22 RCSB KEO "Modify backbone" 2023-11-03 PDBE #