data_DLS # _chem_comp.id DLS _chem_comp.name DI-ACETYL-LYSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H18 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 2000-10-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 230.261 _chem_comp.one_letter_code K _chem_comp.three_letter_code DLS _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 N _chem_comp.pdbx_model_coordinates_db_code 1FVM _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.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 DLS C2 C2 C 0 1 N N N 0.914 -16.214 27.325 3.019 0.782 -3.189 C2 DLS 1 DLS O1 O1 O 0 1 N N N -0.153 -14.954 25.624 1.686 -1.140 -3.493 O1 DLS 2 DLS C1 C1 C 0 1 N N N 0.328 -14.956 26.748 1.765 -0.032 -3.007 C1 DLS 3 DLS N N N 0 1 N N N 0.386 -13.896 27.552 0.730 0.469 -2.304 N DLS 4 DLS CA CA C 0 1 N N S -0.106 -12.527 27.184 -0.488 -0.323 -2.127 CA DLS 5 DLS C C C 0 1 N N N 1.019 -11.791 26.386 -1.443 -0.034 -3.257 C DLS 6 DLS O O O 0 1 N N N 2.194 -11.793 26.785 -2.210 -0.889 -3.632 O DLS 7 DLS CB CB C 0 1 N N N -0.465 -11.724 28.478 -1.147 0.044 -0.796 CB DLS 8 DLS CG CG C 0 1 N N N -1.828 -12.076 29.148 -0.178 -0.248 0.350 CG DLS 9 DLS CD CD C 0 1 N N N -1.831 -11.790 30.675 -0.836 0.119 1.681 CD DLS 10 DLS CE CE C 0 1 N N N -2.703 -10.573 31.053 0.132 -0.173 2.828 CE DLS 11 DLS NZ NZ N 0 1 N N N -2.497 -10.200 32.494 -0.498 0.178 4.102 NZ DLS 12 DLS CH3 CH3 C 0 1 N N N -4.714 -9.233 32.552 -0.475 0.366 6.569 CH3 DLS 13 DLS OH OH O 0 1 N N N -3.414 -9.627 34.513 1.300 -0.443 5.242 OH DLS 14 DLS CH CH C 0 1 N N N -3.478 -9.705 33.279 0.173 0.004 5.258 CH DLS 15 DLS OXT OXT O 0 1 N Y N 0.679 -11.145 25.268 -1.441 1.171 -3.846 OXT DLS 16 DLS H21 1H2 H 0 1 N N N 1.352 -16.215 28.350 3.738 0.216 -3.780 H21 DLS 17 DLS H22 2H2 H 0 1 N N N 0.139 -17.014 27.274 2.777 1.712 -3.704 H22 DLS 18 DLS H23 3H2 H 0 1 N N N 1.683 -16.598 26.615 3.449 1.010 -2.213 H23 DLS 19 DLS H HN H 0 1 N N N 0.807 -14.132 28.450 0.793 1.356 -1.915 H DLS 20 DLS HCA HCA H 0 1 N N N -1.022 -12.607 26.554 -0.235 -1.383 -2.127 HCA DLS 21 DLS HB2 1HCB H 0 1 N N N 0.358 -11.821 29.223 -2.054 -0.545 -0.665 HB2 DLS 22 DLS HB3 2HCB H 0 1 N N N -0.418 -10.629 28.268 -1.400 1.104 -0.796 HB3 DLS 23 DLS HG2 1HCG H 0 1 N N N -2.671 -11.553 28.640 0.729 0.341 0.219 HG2 DLS 24 DLS HG3 2HCG H 0 1 N N N -2.118 -13.131 28.936 0.074 -1.308 0.350 HG3 DLS 25 DLS HD2 1HCD H 0 1 N N N -2.136 -12.694 31.250 -1.744 -0.470 1.813 HD2 DLS 26 DLS HD3 2HCD H 0 1 N N N -0.791 -11.672 31.061 -1.089 1.179 1.681 HD3 DLS 27 DLS HE2 1HCE H 0 1 N N N -2.523 -9.708 30.372 1.039 0.416 2.696 HE2 DLS 28 DLS HE3 2HCE H 0 1 N N N -3.779 -10.747 30.821 0.385 -1.233 2.828 HE3 DLS 29 DLS HZ HNZ H 0 1 N N N -1.607 -10.291 32.985 -1.399 0.536 4.115 HZ DLS 30 DLS HH31 1HH3 H 0 0 N N N -5.524 -8.824 33.200 0.215 0.157 7.386 HH31 DLS 31 DLS HH32 2HH3 H 0 0 N N N -4.436 -8.487 31.771 -0.728 1.426 6.569 HH32 DLS 32 DLS HH33 3HH3 H 0 0 N N N -5.115 -10.051 31.909 -1.382 -0.223 6.700 HH33 DLS 33 DLS HXT HXT H 0 1 N Y N 1.362 -10.697 24.783 -2.054 1.356 -4.571 HXT DLS 34 # 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 DLS C2 C1 SING N N 1 DLS C2 H21 SING N N 2 DLS C2 H22 SING N N 3 DLS C2 H23 SING N N 4 DLS O1 C1 DOUB N N 5 DLS C1 N SING N N 6 DLS N CA SING N N 7 DLS N H SING N N 8 DLS CA C SING N N 9 DLS CA CB SING N N 10 DLS CA HCA SING N N 11 DLS C O DOUB N N 12 DLS C OXT SING N N 13 DLS CB CG SING N N 14 DLS CB HB2 SING N N 15 DLS CB HB3 SING N N 16 DLS CG CD SING N N 17 DLS CG HG2 SING N N 18 DLS CG HG3 SING N N 19 DLS CD CE SING N N 20 DLS CD HD2 SING N N 21 DLS CD HD3 SING N N 22 DLS CE NZ SING N N 23 DLS CE HE2 SING N N 24 DLS CE HE3 SING N N 25 DLS NZ CH SING N N 26 DLS NZ HZ SING N N 27 DLS CH3 CH SING N N 28 DLS CH3 HH31 SING N N 29 DLS CH3 HH32 SING N N 30 DLS CH3 HH33 SING N N 31 DLS OH CH DOUB N N 32 DLS OXT HXT SING N N 33 # 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 DLS SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCCCNC(=O)C)C" DLS SMILES_CANONICAL CACTVS 3.341 "CC(=O)NCCCC[C@H](NC(C)=O)C(O)=O" DLS SMILES CACTVS 3.341 "CC(=O)NCCCC[CH](NC(C)=O)C(O)=O" DLS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)C" DLS SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCCC(C(=O)O)NC(=O)C" DLS InChI InChI 1.03 "InChI=1S/C10H18N2O4/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t9-/m0/s1" DLS InChIKey InChI 1.03 ZHZUEHHBTYJTKY-VIFPVBQESA-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 DLS "SYSTEMATIC NAME" ACDLabs 10.04 N~2~,N~6~-diacetyl-L-lysine DLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,6-diacetamidohexanoic 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 DLS "Create component" 2000-10-11 RCSB DLS "Modify descriptor" 2011-06-04 RCSB #