data_N65 # _chem_comp.id N65 _chem_comp.name "(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H22 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 2019-11-13 _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 214.305 _chem_comp.one_letter_code K _chem_comp.three_letter_code N65 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6TF8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 N65 C4 C4 C 0 1 N N N N N N 2.983 23.570 -2.417 -3.476 -0.563 -0.234 C4 N65 1 N65 C5 C5 C 0 1 N N N N N N 3.105 22.563 -3.571 -3.230 -0.486 -1.719 C5 N65 2 N65 C3 C3 C 0 1 N N N N N N 1.669 24.341 -2.224 -4.837 -0.230 0.322 C3 N65 3 N65 N N N 0 1 N N N Y Y N 8.602 19.068 1.240 4.010 -1.557 0.283 N N65 4 N65 CA CA C 0 1 N N S Y N N 8.254 19.974 0.144 3.622 -0.284 -0.338 CA N65 5 N65 C C C 0 1 N N N Y N Y 9.512 20.277 -0.662 4.674 0.757 -0.049 C N65 6 N65 O O O 0 1 N N N Y N Y 10.576 20.483 -0.026 5.439 0.602 0.874 O N65 7 N65 CB CB C 0 1 N N N N N N 7.674 21.283 0.686 2.280 0.175 0.235 CB N65 8 N65 CG CG C 0 1 N N N N N N 7.287 22.189 -0.486 1.188 -0.819 -0.166 CG N65 9 N65 CD CD C 0 1 N N N N N N 5.805 22.568 -0.387 -0.154 -0.360 0.407 CD N65 10 N65 CE CE C 0 1 N N N N N N 5.329 23.124 -1.738 -1.246 -1.355 0.006 CE N65 11 N65 NZ NZ N 0 1 N N N N N N 4.025 23.799 -1.595 -2.532 -0.915 0.554 NZ N65 12 N65 C1 C1 C 0 1 N N N N N N 0.647 26.333 -1.157 -6.521 1.588 0.641 C1 N65 13 N65 C2 C2 C 0 1 N N N N N N 1.821 25.358 -1.087 -5.140 1.250 0.076 C2 N65 14 N65 H1 H1 H 0 1 N N N N N N 4.106 22.108 -3.557 -4.117 -0.093 -2.214 H1 N65 15 N65 H6 H2 H 0 1 N N N N N N 2.344 21.777 -3.454 -2.383 0.172 -1.913 H2 N65 16 N65 H3 H3 H 0 1 N N N N N N 2.952 23.082 -4.528 -3.011 -1.483 -2.102 H3 N65 17 N65 H4 H4 H 0 1 N N N N N N 1.417 24.870 -3.155 -5.591 -0.842 -0.172 H4 N65 18 N65 H5 H5 H 0 1 N N N N N N 0.864 23.633 -1.975 -4.850 -0.430 1.394 H5 N65 19 N65 H H6 H 0 1 N N N Y Y N 7.783 18.862 1.776 4.101 -1.459 1.283 H6 N65 20 N65 H2 H7 H 0 1 N Y N Y Y N 8.977 18.220 0.865 3.354 -2.288 0.050 H7 N65 21 N65 HA H9 H 0 1 N N N Y N N 7.511 19.498 -0.514 3.531 -0.418 -1.416 H9 N65 22 N65 H11 H11 H 0 1 N N N N N N 8.427 21.789 1.308 2.346 0.224 1.321 H11 N65 23 N65 H12 H12 H 0 1 N N N N N N 6.782 21.066 1.293 2.035 1.162 -0.159 H12 N65 24 N65 H13 H13 H 0 1 N N N N N N 7.465 21.657 -1.432 1.122 -0.868 -1.253 H13 N65 25 N65 H14 H14 H 0 1 N N N N N N 7.899 23.102 -0.458 1.433 -1.806 0.228 H14 N65 26 N65 H15 H15 H 0 1 N N N N N N 5.673 23.334 0.392 -0.089 -0.312 1.493 H15 N65 27 N65 H16 H16 H 0 1 N N N N N N 5.215 21.677 -0.129 -0.399 0.626 0.013 H16 N65 28 N65 H17 H17 H 0 1 N N N N N N 5.230 22.295 -2.455 -1.312 -1.403 -1.081 H17 N65 29 N65 H18 H18 H 0 1 N N N N N N 6.070 23.846 -2.112 -1.002 -2.341 0.400 H18 N65 30 N65 H19 H19 H 0 1 N N N N N N 0.736 27.073 -0.348 -7.275 0.975 0.147 H19 N65 31 N65 H20 H20 H 0 1 N N N N N N 0.656 26.849 -2.129 -6.535 1.388 1.712 H20 N65 32 N65 H21 H21 H 0 1 N N N N N N -0.297 25.779 -1.045 -6.737 2.642 0.466 H21 N65 33 N65 H22 H22 H 0 1 N N N N N N 1.815 24.837 -0.118 -4.386 1.862 0.570 H22 N65 34 N65 H23 H23 H 0 1 N N N N N N 2.768 25.906 -1.202 -5.126 1.450 -0.995 H23 N65 35 N65 OXT O1 O 0 1 N Y N Y N Y ? ? ? 4.760 1.855 -0.815 O1 N65 36 N65 HXT H8 H 0 1 N Y N Y N Y ? ? ? 5.450 2.494 -0.591 H8 N65 37 # 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 N65 C5 C4 SING N N 1 N65 C4 C3 SING N N 2 N65 C4 NZ DOUB N N 3 N65 C3 C2 SING N N 4 N65 CE NZ SING N N 5 N65 CE CD SING N N 6 N65 C1 C2 SING N N 7 N65 C O DOUB N N 8 N65 C CA SING N N 9 N65 CG CD SING N N 10 N65 CG CB SING N N 11 N65 CA CB SING N N 12 N65 CA N SING N N 13 N65 C5 H1 SING N N 14 N65 C5 H6 SING N N 15 N65 C5 H3 SING N N 16 N65 C3 H4 SING N N 17 N65 C3 H5 SING N N 18 N65 N H SING N N 19 N65 N H2 SING N N 20 N65 CA HA SING N N 21 N65 CB H11 SING N N 22 N65 CB H12 SING N N 23 N65 CG H13 SING N N 24 N65 CG H14 SING N N 25 N65 CD H15 SING N N 26 N65 CD H16 SING N N 27 N65 CE H17 SING N N 28 N65 CE H18 SING N N 29 N65 C1 H19 SING N N 30 N65 C1 H20 SING N N 31 N65 C1 H21 SING N N 32 N65 C2 H22 SING N N 33 N65 C2 H23 SING N N 34 N65 C OXT SING N N 35 N65 OXT HXT SING N N 36 # 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 N65 InChI InChI 1.03 "InChI=1S/C11H22N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h10H,3-8,12H2,1-2H3,(H,14,15)/b13-9+/t10-/m0/s1" N65 InChIKey InChI 1.03 OPJYFGJKMVLUDU-YWEFTTLKSA-N N65 SMILES_CANONICAL CACTVS 3.385 "CCCC(C)=NCCCC[C@H](N)C(O)=O" N65 SMILES CACTVS 3.385 "CCCC(C)=NCCCC[CH](N)C(O)=O" N65 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC/C(=N/CCCC[C@@H](C(=O)O)N)/C" N65 SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(=NCCCCC(C(=O)O)N)C" # _pdbx_chem_comp_identifier.comp_id N65 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]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 N65 "Create component" 2019-11-13 PDBE N65 "Modify one letter code" 2020-02-14 PDBE N65 "Initial release" 2020-06-03 RCSB N65 "Modify backbone" 2023-11-03 PDBE #