data_5CT # _chem_comp.id 5CT _chem_comp.name Hypusine _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms "N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-07 _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 233.308 _chem_comp.one_letter_code K _chem_comp.three_letter_code 5CT _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 5DLQ _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 5CT CG CG C 0 1 N N N N N N 68.016 5.408 773.743 2.017 0.396 0.428 CG 5CT 1 5CT CD CD C 0 1 N N N N N N 66.572 5.883 774.019 0.766 -0.220 -0.203 CD 5CT 2 5CT CE CE C 0 1 N N N N N N 65.761 4.890 774.897 -0.481 0.409 0.420 CE 5CT 3 5CT NZ NZ N 0 1 N N N N N N 64.517 5.501 775.340 -1.682 -0.182 -0.185 NZ 5CT 4 5CT C1 C1 C 0 1 N N N N N N 63.426 4.556 775.150 -2.903 0.400 0.390 C1 5CT 5 5CT C2 C2 C 0 1 N N S N N N 62.083 5.181 775.515 -4.129 -0.240 -0.264 C2 5CT 6 5CT C3 C3 C 0 1 N N N N N N 61.325 5.537 774.240 -5.396 0.452 0.243 C3 5CT 7 5CT C4 C4 C 0 1 N N N N N N 60.057 4.691 774.058 -6.613 -0.101 -0.502 C4 5CT 8 5CT N1 N1 N 0 1 N N N N N N 59.151 5.347 773.161 -7.829 0.563 -0.015 N1 5CT 9 5CT O1 O1 O 0 1 N N N N N N 62.280 6.339 776.267 -4.178 -1.628 0.070 O1 5CT 10 5CT CB CB C 0 1 N N N N N N 68.083 4.077 772.966 3.265 -0.233 -0.195 CB 5CT 11 5CT CA CA C 0 1 N N S Y N N 69.005 4.144 771.738 4.515 0.382 0.436 CA 5CT 12 5CT C C C 0 1 N N N Y N Y 70.393 4.551 772.110 5.740 -0.322 -0.087 C 5CT 13 5CT O O O 0 1 N N N Y N Y 70.707 5.761 772.244 6.395 0.180 -0.970 O 5CT 14 5CT N N N 0 1 N N N Y Y N 69.096 2.863 771.123 4.586 1.809 0.091 N 5CT 15 5CT OXT OXT O 0 1 N Y N Y N Y 71.263 3.560 772.260 6.105 -1.507 0.428 O2 5CT 16 5CT H1 H1 H 0 1 N N N N N N 68.530 5.276 774.706 2.023 1.471 0.248 H1 5CT 17 5CT H8 H2 H 0 1 N N N N N N 68.532 6.182 773.155 2.013 0.208 1.502 H2 5CT 18 5CT H3 H3 H 0 1 N N N N N N 66.615 6.853 774.536 0.771 -0.032 -1.276 H3 5CT 19 5CT H4 H4 H 0 1 N N N N N N 66.053 6.004 773.057 0.760 -1.295 -0.022 H4 5CT 20 5CT H5 H5 H 0 1 N N N N N N 65.532 3.989 774.308 -0.486 0.221 1.494 H5 5CT 21 5CT H6 H6 H 0 1 N N N N N N 66.361 4.611 775.776 -0.475 1.484 0.240 H6 5CT 22 5CT H7 H7 H 0 1 N N N N N N 64.588 5.740 776.308 -1.670 -0.077 -1.189 H7 5CT 23 5CT H9 H9 H 0 1 N N N N N N 63.401 4.244 774.096 -2.924 0.211 1.463 H9 5CT 24 5CT H10 H10 H 0 1 N N N N N N 63.598 3.677 775.789 -2.913 1.474 0.209 H10 5CT 25 5CT H11 H11 H 0 1 N N N N N N 61.494 4.446 776.083 -4.063 -0.128 -1.347 H11 5CT 26 5CT H12 H12 H 0 1 N N N N N N 61.987 5.371 773.377 -5.509 0.266 1.311 H12 5CT 27 5CT H13 H13 H 0 1 N N N N N N 61.039 6.598 774.284 -5.319 1.525 0.067 H13 5CT 28 5CT H14 H14 H 0 1 N N N N N N 59.568 4.554 775.034 -6.500 0.085 -1.570 H14 5CT 29 5CT H15 H15 H 0 1 N N N N N N 60.331 3.709 773.645 -6.689 -1.174 -0.327 H15 5CT 30 5CT H16 H16 H 0 1 N N N N N N 58.329 4.789 773.049 -7.756 1.565 -0.108 H16 5CT 31 5CT H17 H17 H 0 1 N N N N N N 58.899 6.239 773.535 -8.647 0.215 -0.493 H17 5CT 32 5CT H19 H19 H 0 1 N N N N N N 62.752 6.124 777.063 -4.238 -1.802 1.019 H19 5CT 33 5CT H20 H20 H 0 1 N N N N N N 67.069 3.816 772.629 3.258 -1.308 -0.014 H20 5CT 34 5CT H21 H21 H 0 1 N N N N N N 68.457 3.295 773.643 3.269 -0.045 -1.268 H21 5CT 35 5CT HA H22 H 0 1 N N N Y N N 68.592 4.876 771.029 4.468 0.272 1.519 H22 5CT 36 5CT H H23 H 0 1 N N N Y Y N 68.182 2.554 770.858 4.631 1.937 -0.908 H23 5CT 37 5CT H2 H24 H 0 1 N Y N Y Y N 69.676 2.924 770.310 3.808 2.315 0.486 H24 5CT 38 5CT HXT H26 H 0 1 N Y N Y N Y 72.117 3.917 772.475 6.898 -1.920 0.060 H26 5CT 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 5CT N CA SING N N 1 5CT CA C SING N N 2 5CT CA CB SING N N 3 5CT C O DOUB N N 4 5CT CB CG SING N N 5 5CT N1 C4 SING N N 6 5CT CG CD SING N N 7 5CT CD CE SING N N 8 5CT C4 C3 SING N N 9 5CT C3 C2 SING N N 10 5CT CE NZ SING N N 11 5CT C1 NZ SING N N 12 5CT C1 C2 SING N N 13 5CT C2 O1 SING N N 14 5CT C OXT SING N N 15 5CT CG H1 SING N N 16 5CT CG H8 SING N N 17 5CT CD H3 SING N N 18 5CT CD H4 SING N N 19 5CT CE H5 SING N N 20 5CT CE H6 SING N N 21 5CT NZ H7 SING N N 22 5CT C1 H9 SING N N 23 5CT C1 H10 SING N N 24 5CT C2 H11 SING N N 25 5CT C3 H12 SING N N 26 5CT C3 H13 SING N N 27 5CT C4 H14 SING N N 28 5CT C4 H15 SING N N 29 5CT N1 H16 SING N N 30 5CT N1 H17 SING N N 31 5CT O1 H19 SING N N 32 5CT CB H20 SING N N 33 5CT CB H21 SING N N 34 5CT CA HA SING N N 35 5CT N H SING N N 36 5CT N H2 SING N N 37 5CT 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 5CT SMILES ACDLabs 12.01 "C(CCNCC(O)CCN)CC(C(=O)O)N" 5CT InChI InChI 1.03 "InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9-/m0/s1" 5CT InChIKey InChI 1.03 BZUIJMCJNWUGKQ-IUCAKERBSA-N 5CT SMILES_CANONICAL CACTVS 3.385 "NCC[C@H](O)CNCCCC[C@H](N)C(O)=O" 5CT SMILES CACTVS 3.385 "NCC[CH](O)CNCCCC[CH](N)C(O)=O" 5CT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CCNC[C@H](CCN)O)C[C@@H](C(=O)O)N" 5CT SMILES "OpenEye OEToolkits" 2.0.4 "C(CCNCC(CCN)O)CC(C(=O)O)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 5CT "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine" 5CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-6-[[(2~{S})-4-azanyl-2-oxidanyl-butyl]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 5CT "Create component" 2015-09-07 RCSB 5CT "Other modification" 2015-09-07 EBI 5CT "Initial release" 2016-01-20 RCSB 5CT "Other modification" 2016-04-27 EBI 5CT "Modify synonyms" 2021-03-01 PDBE 5CT "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5CT _pdbx_chem_comp_synonyms.name "N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #