data_ILY # _chem_comp.id ILY _chem_comp.name N~6~-propan-2-yl-L-lysine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 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 2012-12-12 _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 188.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ILY _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 4IAG _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 ILY CH1 CH1 C 0 1 N N N N N N 42.997 -18.820 44.399 -4.975 1.321 -0.305 CH1 ILY 1 ILY C1 C1 C 0 1 N N N N N N 42.525 -18.050 43.150 -4.578 -0.037 0.280 C1 ILY 2 ILY CH2 CH2 C 0 1 N N N N N N 43.434 -18.364 41.956 -5.679 -1.059 -0.012 CH2 ILY 3 ILY NZ NZ N 0 1 N N N N N N 42.422 -16.602 43.494 -3.320 -0.484 -0.332 NZ ILY 4 ILY CE CE C 0 1 N N N N N N 42.668 -15.439 42.574 -2.162 0.086 0.370 CE ILY 5 ILY CD CD C 0 1 N N N N N N 42.945 -15.797 41.117 -0.872 -0.401 -0.294 CD ILY 6 ILY CG CG C 0 1 N N N N N N 42.174 -14.708 40.311 0.334 0.192 0.437 CG ILY 7 ILY CB CB C 0 1 N N N N N N 43.311 -13.861 39.715 1.623 -0.295 -0.227 CB ILY 8 ILY CA CA C 0 1 N N S Y N N 42.708 -12.687 38.864 2.829 0.298 0.504 CA ILY 9 ILY N N N 0 1 N N N Y Y N 43.110 -12.831 37.446 2.833 1.758 0.337 N ILY 10 ILY C C C 0 1 N N N Y N Y 43.178 -11.289 39.378 4.098 -0.277 -0.071 C ILY 11 ILY O O O 0 1 N N N Y N Y 42.454 -10.558 40.083 4.742 0.360 -0.870 O ILY 12 ILY OXT OXT O 0 1 N Y N Y N Y 44.371 -10.898 38.982 4.512 -1.497 0.306 OXT ILY 13 ILY H1 H1 H 0 1 N N N N N N 42.336 -18.585 45.247 -5.909 1.653 0.149 H1 ILY 14 ILY H20 H2 H 0 1 N N N N N N 42.964 -19.901 44.197 -4.191 2.049 -0.097 H2 ILY 15 ILY H3 H3 H 0 1 N N N N N N 44.028 -18.524 44.645 -5.108 1.227 -1.383 H3 ILY 16 ILY H4 H4 H 0 1 N N N N N N 41.517 -18.413 42.902 -4.445 0.057 1.358 H4 ILY 17 ILY H5 H5 H 0 1 N N N N N N 43.447 -19.450 41.780 -5.396 -2.026 0.404 H5 ILY 18 ILY H6 H6 H 0 1 N N N N N N 43.053 -17.852 41.060 -6.612 -0.727 0.442 H6 ILY 19 ILY H7 H7 H 0 1 N N N N N N 44.455 -18.016 42.171 -5.811 -1.152 -1.090 H7 ILY 20 ILY H8 H8 H 0 1 N N N N N N 43.536 -14.883 42.957 -2.207 1.174 0.321 H8 ILY 21 ILY H9 H9 H 0 1 N N N N N N 42.564 -16.802 40.881 -0.827 -1.489 -0.245 H9 ILY 22 ILY H10 H10 H 0 1 N N N N N N 44.023 -15.754 40.901 -0.858 -0.084 -1.336 H10 ILY 23 ILY H11 H11 H 0 1 N N N N N N 41.534 -14.105 40.971 0.289 1.280 0.388 H11 ILY 24 ILY H12 H12 H 0 1 N N N N N N 41.560 -15.161 39.519 0.319 -0.126 1.480 H12 ILY 25 ILY H13 H13 H 0 1 N N N N N N 43.939 -14.494 39.071 1.668 -1.383 -0.178 H13 ILY 26 ILY H14 H14 H 0 1 N N N N N N 43.923 -13.445 40.529 1.638 0.023 -1.269 H14 ILY 27 ILY HA H15 H 0 1 N N N Y N N 41.612 -12.734 38.940 2.767 0.054 1.565 H15 ILY 28 ILY H H16 H 0 1 N N N Y Y N 42.815 -13.723 37.104 3.583 2.180 0.863 H16 ILY 29 ILY H2 H17 H 0 1 N Y N Y Y N 42.682 -12.108 36.903 2.890 2.010 -0.639 H17 ILY 30 ILY HXT HXT H 0 1 N Y N Y N Y 44.546 -10.026 39.315 5.332 -1.824 -0.090 HXT ILY 31 ILY H18 H18 H 0 1 N N N N N N 43.059 -16.471 44.253 -3.294 -0.257 -1.314 H18 ILY 32 ILY H19 H19 H 0 1 N N N N N N 41.778 -14.793 42.600 -2.176 -0.232 1.413 H19 ILY 33 # 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 ILY N CA SING N N 1 ILY CA C SING N N 2 ILY CA CB SING N N 3 ILY C O DOUB N N 4 ILY CB CG SING N N 5 ILY CG CD SING N N 6 ILY CD CE SING N N 7 ILY CH2 C1 SING N N 8 ILY CE NZ SING N N 9 ILY C1 NZ SING N N 10 ILY C1 CH1 SING N N 11 ILY C OXT SING N N 12 ILY CH1 H1 SING N N 13 ILY CH1 H20 SING N N 14 ILY CH1 H3 SING N N 15 ILY C1 H4 SING N N 16 ILY CH2 H5 SING N N 17 ILY CH2 H6 SING N N 18 ILY CH2 H7 SING N N 19 ILY CE H8 SING N N 20 ILY CD H9 SING N N 21 ILY CD H10 SING N N 22 ILY CG H11 SING N N 23 ILY CG H12 SING N N 24 ILY CB H13 SING N N 25 ILY CB H14 SING N N 26 ILY CA HA SING N N 27 ILY N H SING N N 28 ILY N H2 SING N N 29 ILY OXT HXT SING N N 30 ILY NZ H18 SING N N 31 ILY CE H19 SING N N 32 # 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 ILY SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(C)C" ILY InChI InChI 1.03 "InChI=1S/C9H20N2O2/c1-7(2)11-6-4-3-5-8(10)9(12)13/h7-8,11H,3-6,10H2,1-2H3,(H,12,13)/t8-/m0/s1" ILY InChIKey InChI 1.03 CBAWNLIZBXJSFS-QMMMGPOBSA-N ILY SMILES_CANONICAL CACTVS 3.370 "CC(C)NCCCC[C@H](N)C(O)=O" ILY SMILES CACTVS 3.370 "CC(C)NCCCC[CH](N)C(O)=O" ILY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)NCCCC[C@@H](C(=O)O)N" ILY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)NCCCCC(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 ILY "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-propan-2-yl-L-lysine ILY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-(propan-2-ylamino)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 ILY "Create component" 2012-12-12 RCSB ILY "Initial release" 2013-02-15 RCSB ILY "Modify backbone" 2023-11-03 PDBE #