data_ALY # _chem_comp.id ALY _chem_comp.name "N(6)-ACETYLLYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-18 _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 188.224 _chem_comp.one_letter_code K _chem_comp.three_letter_code ALY _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 1E6I _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 ALY OH OH O 0 1 N N N N N N 9.990 20.290 -7.423 1.006 -0.557 4.738 OH ALY 1 ALY CH CH C 0 1 N N N N N N 11.031 21.048 -7.196 -0.053 0.007 4.572 CH ALY 2 ALY CH3 CH3 C 0 1 N N N N N N 11.087 21.981 -6.014 -0.861 0.460 5.761 CH3 ALY 3 ALY NZ NZ N 0 1 N N N N N N 12.165 21.027 -8.042 -0.509 0.231 3.324 NZ ALY 4 ALY CE CE C 0 1 N N N N N N 11.999 20.068 -9.164 0.275 -0.208 2.167 CE ALY 5 ALY CD CD C 0 1 N N N N N N 11.485 20.768 -10.423 -0.461 0.164 0.879 CD ALY 6 ALY CG CG C 0 1 N N N N N N 11.544 19.848 -11.637 0.358 -0.294 -0.327 CG ALY 7 ALY CB CB C 0 1 N N N N N N 12.935 19.885 -12.249 -0.377 0.078 -1.615 CB ALY 8 ALY CA CA C 0 1 N N S Y N N 13.188 18.796 -13.285 0.442 -0.381 -2.823 CA ALY 9 ALY N N N 0 1 N N N Y Y N 14.473 19.072 -13.889 1.755 0.276 -2.802 N ALY 10 ALY C C C 0 1 N N N Y N Y 12.124 18.861 -14.337 -0.283 -0.013 -4.092 C ALY 11 ALY O O O 0 1 N N N Y N Y 12.100 19.891 -15.140 -0.079 1.056 -4.616 O ALY 12 ALY OXT OXT O 0 1 N Y N Y N Y 11.219 17.899 -14.413 -1.155 -0.873 -4.640 OXT ALY 13 ALY HH31 HH31 H 0 0 N N N N N N 11.974 22.627 -5.820 -0.336 0.194 6.679 HH31 ALY 14 ALY HH32 HH32 H 0 0 N N N N N N 10.187 22.638 -6.054 -0.994 1.541 5.719 HH32 ALY 15 ALY HH33 HH33 H 0 0 N N N N N N 10.894 21.380 -5.094 -1.835 -0.027 5.746 HH33 ALY 16 ALY HZ HZ H 0 1 N N N N N N 12.980 21.615 -7.868 -1.357 0.683 3.191 HZ ALY 17 ALY HE3 HE3 H 0 1 N N N N N N 12.940 19.505 -9.364 1.250 0.278 2.183 HE3 ALY 18 ALY HE2 HE2 H 0 1 N N N N N N 11.345 19.211 -8.876 0.409 -1.289 2.209 HE2 ALY 19 ALY HD3 HD3 H 0 1 N N N N N N 10.459 21.178 -10.271 -1.435 -0.322 0.864 HD3 ALY 20 ALY HD2 HD2 H 0 1 N N N N N N 12.028 21.724 -10.608 -0.594 1.245 0.837 HD2 ALY 21 ALY HG3 HG3 H 0 1 N N N N N N 11.223 18.809 -11.390 1.333 0.192 -0.312 HG3 ALY 22 ALY HG2 HG2 H 0 1 N N N N N N 10.752 20.089 -12.383 0.492 -1.375 -0.285 HG2 ALY 23 ALY HB3 HB3 H 0 1 N N N N N N 13.145 20.891 -12.680 -1.352 -0.409 -1.631 HB3 ALY 24 ALY HB2 HB2 H 0 1 N N N N N N 13.713 19.854 -11.451 -0.511 1.159 -1.657 HB2 ALY 25 ALY HA HCA H 0 1 N N N Y N N 13.175 17.784 -12.815 0.575 -1.462 -2.781 HCA ALY 26 ALY H H H 0 1 N N N Y Y N 14.642 18.343 -14.582 1.583 1.269 -2.842 H ALY 27 ALY H2 H2 H 0 1 N Y N Y Y N 15.225 19.156 -13.206 2.159 0.088 -1.896 H2 ALY 28 ALY HXT HXT H 0 1 N Y N Y N Y 10.544 17.940 -15.080 -1.620 -0.637 -5.454 HXT ALY 29 # 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 ALY OH CH DOUB N N 1 ALY CH CH3 SING N N 2 ALY CH NZ SING N N 3 ALY CH3 HH31 SING N N 4 ALY CH3 HH32 SING N N 5 ALY CH3 HH33 SING N N 6 ALY NZ CE SING N N 7 ALY NZ HZ SING N N 8 ALY CE CD SING N N 9 ALY CE HE3 SING N N 10 ALY CE HE2 SING N N 11 ALY CD CG SING N N 12 ALY CD HD3 SING N N 13 ALY CD HD2 SING N N 14 ALY CG CB SING N N 15 ALY CG HG3 SING N N 16 ALY CG HG2 SING N N 17 ALY CB CA SING N N 18 ALY CB HB3 SING N N 19 ALY CB HB2 SING N N 20 ALY CA N SING N N 21 ALY CA C SING N N 22 ALY CA HA SING N N 23 ALY N H SING N N 24 ALY N H2 SING N N 25 ALY C O DOUB N N 26 ALY C OXT SING N N 27 ALY OXT HXT SING N N 28 # 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 ALY SMILES ACDLabs 10.04 "O=C(NCCCCC(N)C(=O)O)C" ALY SMILES_CANONICAL CACTVS 3.341 "CC(=O)NCCCC[C@H](N)C(O)=O" ALY SMILES CACTVS 3.341 "CC(=O)NCCCC[CH](N)C(O)=O" ALY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCC[C@@H](C(=O)O)N" ALY SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCCC(C(=O)O)N" ALY InChI InChI 1.03 "InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1" ALY InChIKey InChI 1.03 DTERQYGMUDWYAZ-ZETCQYMHSA-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 ALY "SYSTEMATIC NAME" ACDLabs 10.04 N~6~-acetyl-L-lysine ALY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-6-acetamido-2-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 ALY "Create component" 2000-08-18 EBI ALY "Modify descriptor" 2011-06-04 RCSB ALY "Modify backbone" 2023-11-03 PDBE #