data_5GG # _chem_comp.id 5GG _chem_comp.name Deoxyhypusine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id Lys _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-23 _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 217.309 _chem_comp.one_letter_code K _chem_comp.three_letter_code 5GG _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 5DUB _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 5GG N N N 0 1 N N N Y Y N 37.323 83.597 40.624 -4.258 1.784 0.019 N 5GG 1 5GG CA CA C 0 1 N N S Y N N 37.875 83.480 39.250 -4.202 0.384 -0.423 CA 5GG 2 5GG C C C 0 1 N N N Y N Y 39.371 83.748 39.308 -5.441 -0.339 0.037 C 5GG 3 5GG O O O 0 1 N N N Y N Y 39.800 84.688 39.954 -6.099 0.109 0.947 O 5GG 4 5GG CB CB C 0 1 N N N N N N 37.174 84.485 38.333 -2.966 -0.290 0.176 CB 5GG 5 5GG CG CG C 0 1 N N N N N N 35.702 84.150 38.108 -1.703 0.364 -0.390 CG 5GG 6 5GG CD CD C 0 1 N N N N N N 35.005 85.358 37.472 -0.468 -0.311 0.209 CD 5GG 7 5GG CE CE C 0 1 N N N N N N 33.582 85.070 36.991 0.795 0.343 -0.356 CE 5GG 8 5GG NZ NZ N 0 1 N N N N N N 33.034 86.324 36.406 1.981 -0.304 0.219 NZ 5GG 9 5GG CH CH C 0 1 N N N N N N 31.257 87.357 35.053 4.426 -0.400 0.319 CH 5GG 10 5GG CI CI C 0 1 N N N N N N 29.884 87.223 34.400 5.711 0.229 -0.224 CI 5GG 11 5GG CJ CJ C 0 1 N N N N N N 29.759 88.245 33.262 6.923 -0.471 0.396 CJ 5GG 12 5GG CF CF C 0 1 N N N N N N 31.702 86.095 35.795 3.215 0.299 -0.302 CF 5GG 13 5GG NY NY N 0 1 N N N N N N 28.725 87.805 32.305 8.156 0.133 -0.125 NY 5GG 14 5GG OXT O1 O 0 1 N Y N Y N Y 40.166 82.923 38.634 -5.815 -1.480 -0.562 O1 5GG 15 5GG H H1 H 0 1 N N N Y Y N 37.780 82.941 41.224 -4.312 1.844 1.024 H1 5GG 16 5GG H2 H2 H 0 1 N Y N Y Y N 37.475 84.524 40.966 -3.469 2.306 -0.333 H2 5GG 17 5GG HA H4 H 0 1 N N N Y N N 37.704 82.463 38.867 -4.143 0.349 -1.511 H4 5GG 18 5GG H5 H5 H 0 1 N N N N N N 37.686 84.490 37.360 -2.980 -0.177 1.260 H5 5GG 19 5GG H6 H6 H 0 1 N N N N N N 37.242 85.484 38.789 -2.971 -1.350 -0.079 H6 5GG 20 5GG H7 H7 H 0 1 N N N N N N 35.226 83.915 39.072 -1.690 0.250 -1.474 H7 5GG 21 5GG H8 H8 H 0 1 N N N N N N 35.620 83.282 37.437 -1.698 1.423 -0.135 H8 5GG 22 5GG H9 H9 H 0 1 N N N N N N 35.602 85.688 36.609 -0.481 -0.198 1.293 H9 5GG 23 5GG H10 H10 H 0 1 N N N N N N 34.962 86.165 38.218 -0.473 -1.371 -0.045 H10 5GG 24 5GG H11 H11 H 0 1 N N N N N N 32.959 84.750 37.839 0.808 0.230 -1.440 H11 5GG 25 5GG H12 H12 H 0 1 N N N N N N 33.599 84.278 36.228 0.800 1.403 -0.101 H12 5GG 26 5GG H13 H13 H 0 1 N N N N N N 33.662 86.657 35.703 1.967 -1.299 0.052 H13 5GG 27 5GG H15 H15 H 0 1 N N N N N N 31.996 87.580 34.269 4.404 -1.460 0.064 H15 5GG 28 5GG H16 H16 H 0 1 N N N N N N 31.222 88.190 35.771 4.396 -0.286 1.402 H16 5GG 29 5GG H17 H17 H 0 1 N N N N N N 29.101 87.411 35.150 5.742 0.115 -1.308 H17 5GG 30 5GG H18 H18 H 0 1 N N N N N N 29.768 86.207 33.995 5.733 1.288 0.031 H18 5GG 31 5GG H19 H19 H 0 1 N N N N N N 30.724 88.332 32.742 6.892 -0.357 1.480 H19 5GG 32 5GG H20 H20 H 0 1 N N N N N N 29.478 89.223 33.679 6.901 -1.530 0.141 H20 5GG 33 5GG H21 H21 H 0 1 N N N N N N 30.973 85.857 36.584 3.246 0.185 -1.385 H21 5GG 34 5GG H22 H22 H 0 1 N N N N N N 31.763 85.256 35.087 3.237 1.359 -0.047 H22 5GG 35 5GG H23 H23 H 0 1 N N N N N N 28.648 88.474 31.566 8.171 1.128 0.042 H23 5GG 36 5GG H24 H24 H 0 1 N N N N N N 28.980 86.916 31.924 8.971 -0.312 0.270 H24 5GG 37 5GG HXT H26 H 0 1 N Y N Y N Y 41.070 83.191 38.747 -6.617 -1.907 -0.232 H26 5GG 38 # 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 5GG NY CJ SING N N 1 5GG CJ CI SING N N 2 5GG CI CH SING N N 3 5GG CH CF SING N N 4 5GG CF NZ SING N N 5 5GG NZ CE SING N N 6 5GG CE CD SING N N 7 5GG CD CG SING N N 8 5GG CG CB SING N N 9 5GG CB CA SING N N 10 5GG CA C SING N N 11 5GG CA N SING N N 12 5GG C O DOUB N N 13 5GG C OXT SING N N 14 5GG N H SING N N 15 5GG N H2 SING N N 16 5GG CA HA SING N N 17 5GG CB H5 SING N N 18 5GG CB H6 SING N N 19 5GG CG H7 SING N N 20 5GG CG H8 SING N N 21 5GG CD H9 SING N N 22 5GG CD H10 SING N N 23 5GG CE H11 SING N N 24 5GG CE H12 SING N N 25 5GG NZ H13 SING N N 26 5GG CH H15 SING N N 27 5GG CH H16 SING N N 28 5GG CI H17 SING N N 29 5GG CI H18 SING N N 30 5GG CJ H19 SING N N 31 5GG CJ H20 SING N N 32 5GG CF H21 SING N N 33 5GG CF H22 SING N N 34 5GG NY H23 SING N N 35 5GG NY H24 SING N N 36 5GG OXT HXT SING N N 37 # 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 5GG SMILES ACDLabs 12.01 "NC(C(=O)O)CCCCNCCCCN" 5GG InChI InChI 1.03 "InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1" 5GG InChIKey InChI 1.03 PGPFBXMCOQNMJO-VIFPVBQESA-N 5GG SMILES_CANONICAL CACTVS 3.385 "NCCCCNCCCC[C@H](N)C(O)=O" 5GG SMILES CACTVS 3.385 "NCCCCNCCCC[CH](N)C(O)=O" 5GG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CCNCCCCN)C[C@@H](C(=O)O)N" 5GG SMILES "OpenEye OEToolkits" 1.9.2 "C(CCNCCCCN)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 5GG "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-(4-aminobutyl)-L-lysine" 5GG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-6-(4-azanylbutylamino)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 5GG "Create component" 2015-09-23 RCSB 5GG "Initial release" 2016-01-20 RCSB 5GG "Other modification" 2019-05-08 RCSB 5GG "Modify backbone" 2023-11-03 PDBE #