data_6DN # _chem_comp.id 6DN _chem_comp.name "(2~{S})-2-azanyl-6-(2-hydroxy-2-oxoethylamino)hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-30 _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 204.224 _chem_comp.one_letter_code K _chem_comp.three_letter_code 6DN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 5J2S _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 6DN O1 O1 O 0 1 N N N N N N -10.512 -29.428 1.755 ? ? ? O1 6DN 1 6DN O2 O2 O 0 1 N N N N N N -10.053 -28.142 0.042 ? ? ? O2 6DN 2 6DN CB C1 C 0 1 N N N N N N -14.629 -22.921 3.880 ? ? ? CB 6DN 3 6DN CA C2 C 0 1 N N S Y N N -14.600 -21.516 4.479 ? ? ? CA 6DN 4 6DN C C3 C 0 1 N N N Y N Y -15.961 -21.150 4.994 ? ? ? C 6DN 5 6DN O O3 O 0 1 N N N Y N Y -16.270 -21.443 6.167 ? ? ? O 6DN 6 6DN N N1 N 0 1 N N N Y Y N -13.796 -21.460 5.695 ? ? ? N 6DN 7 6DN CG C4 C 0 1 N N N N N N -13.376 -23.371 3.088 ? ? ? CG 6DN 8 6DN CD C5 C 0 1 N N N N N N -13.515 -24.805 2.528 ? ? ? CD 6DN 9 6DN CE C6 C 0 1 N N N N N N -12.717 -25.047 1.250 ? ? ? CE 6DN 10 6DN NZ N2 N 0 1 N N N N N N -12.268 -26.425 0.964 ? ? ? NZ 6DN 11 6DN CX1 C7 C 0 1 N N N N N N -11.308 -27.155 1.790 ? ? ? CX1 6DN 12 6DN CX2 C8 C 0 1 N N N N N N -10.577 -28.318 1.148 ? ? ? CX2 6DN 13 6DN OXT O4 O 0 1 N Y N Y N Y -16.741 -20.454 4.166 ? ? ? O3 6DN 14 6DN H1 H1 H 0 1 N N N N N N -10.019 -30.048 1.231 ? ? ? H1 6DN 15 6DN HB2 H2 H 0 1 N N N N N N -15.490 -22.974 3.198 ? ? ? H2 6DN 16 6DN HB3 H3 H 0 1 N N N N N N -14.773 -23.632 4.707 ? ? ? H3 6DN 17 6DN HA H4 H 0 1 N N N Y N N -14.254 -20.786 3.732 ? ? ? H4 6DN 18 6DN H H5 H 0 1 N N N Y Y N -13.801 -20.527 6.056 ? ? ? H5 6DN 19 6DN H2 H6 H 0 1 N Y N Y Y N -14.179 -22.083 6.377 ? ? ? H6 6DN 20 6DN HG2 H8 H 0 1 N N N N N N -12.504 -23.336 3.758 ? ? ? H8 6DN 21 6DN HG3 H9 H 0 1 N N N N N N -13.221 -22.678 2.248 ? ? ? H9 6DN 22 6DN HD2 H10 H 0 1 N N N N N N -14.578 -24.992 2.314 ? ? ? H10 6DN 23 6DN HD3 H11 H 0 1 N N N N N N -13.165 -25.512 3.295 ? ? ? H11 6DN 24 6DN HE2 H12 H 0 1 N N N N N N -11.819 -24.414 1.300 ? ? ? H12 6DN 25 6DN HE3 H13 H 0 1 N N N N N N -13.345 -24.726 0.406 ? ? ? H13 6DN 26 6DN HZ1 H14 H 0 1 N N N N N N -13.097 -26.984 0.952 ? ? ? H14 6DN 27 6DN H16 H16 H 0 1 N N N N N N -10.549 -26.434 2.128 ? ? ? H16 6DN 28 6DN H17 H17 H 0 1 N N N N N N -11.854 -27.548 2.660 ? ? ? H17 6DN 29 6DN HXT H18 H 0 1 N Y N Y N Y -17.550 -20.226 4.609 ? ? ? H18 6DN 30 # 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 6DN O2 CX2 DOUB N N 1 6DN NZ CE SING N N 2 6DN NZ CX1 SING N N 3 6DN CX2 O1 SING N N 4 6DN CX2 CX1 SING N N 5 6DN CE CD SING N N 6 6DN CD CG SING N N 7 6DN CG CB SING N N 8 6DN CB CA SING N N 9 6DN CA C SING N N 10 6DN CA N SING N N 11 6DN C O DOUB N N 12 6DN C OXT SING N N 13 6DN O1 H1 SING N N 14 6DN CB HB2 SING N N 15 6DN CB HB3 SING N N 16 6DN CA HA SING N N 17 6DN N H SING N N 18 6DN N H2 SING N N 19 6DN CG HG2 SING N N 20 6DN CG HG3 SING N N 21 6DN CD HD2 SING N N 22 6DN CD HD3 SING N N 23 6DN CE HE2 SING N N 24 6DN CE HE3 SING N N 25 6DN NZ HZ1 SING N N 26 6DN CX1 H16 SING N N 27 6DN CX1 H17 SING N N 28 6DN OXT HXT SING N N 29 # 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 6DN InChI InChI 1.03 "InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1" 6DN InChIKey InChI 1.03 NUXSIDPKKIEIMI-LURJTMIESA-N 6DN SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNCC(O)=O)C(O)=O" 6DN SMILES CACTVS 3.385 "N[CH](CCCCNCC(O)=O)C(O)=O" 6DN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(CCNCC(=O)O)C[C@@H](C(=O)O)N" 6DN SMILES "OpenEye OEToolkits" 2.0.5 "C(CCNCC(=O)O)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 6DN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-6-(2-hydroxy-2-oxoethylamino)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 6DN "Create component" 2016-03-30 EBI 6DN "Modify parent residue" 2016-03-30 EBI 6DN "Initial release" 2017-10-11 RCSB 6DN "Other modification" 2019-04-16 EBI 6DN "Modify backbone" 2023-11-03 PDBE #