data_BTK # _chem_comp.id BTK _chem_comp.name N~6~-butanoyl-L-lysine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H20 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 2010-05-18 _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 216.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTK _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 3MUL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BTK C C C 0 1 N N N Y N Y -3.398 -9.651 -6.575 -5.076 -0.378 -0.022 C BTK 1 BTK N N N 0 1 N N N Y Y N -4.463 -11.016 -4.872 -3.899 1.704 0.406 N BTK 2 BTK O O O 0 1 N N N Y N Y -3.963 -9.491 -7.672 -5.735 -0.132 0.961 O BTK 3 BTK CA CA C 0 1 N N S Y N N -4.179 -9.670 -5.293 -3.839 0.429 -0.320 CA BTK 4 BTK CB CB C 0 1 N N N N N N -3.392 -9.082 -4.145 -2.601 -0.353 0.125 CB BTK 5 BTK CD CD C 0 1 N N N N N N -3.345 -7.402 -2.307 -0.103 -0.373 0.155 CD BTK 6 BTK CE CE C 0 1 N N N N N N -3.569 -7.672 -0.853 1.158 0.389 -0.259 CE BTK 7 BTK CG CG C 0 1 N N N N N N -4.234 -8.219 -3.204 -1.341 0.409 -0.289 CG BTK 8 BTK NZ NZ N 0 1 N N N N N N -4.166 -6.545 -0.186 2.343 -0.360 0.167 NZ BTK 9 BTK CAA CAA C 0 1 N N N N N N -5.849 -5.632 0.981 7.291 -0.667 0.376 CAA BTK 10 BTK OAD OAD O 0 1 N N N N N N -2.381 -5.628 -0.272 3.701 1.177 -0.679 OAD BTK 11 BTK CAF CAF C 0 1 N N N N N N -5.285 -4.312 1.326 6.054 0.115 -0.069 CAF BTK 12 BTK CAJ CAJ C 0 1 N N N N N N -3.883 -4.261 0.799 4.793 -0.647 0.345 CAJ BTK 13 BTK CAN CAN C 0 1 N N N N N N -3.447 -5.518 0.083 3.574 0.123 -0.093 CAN BTK 14 BTK OXT OXT O 0 1 N Y N Y N Y -1.979 -9.821 -6.535 -5.444 -1.373 -0.845 OXT BTK 15 BTK H H H 0 1 N N N Y Y N -4.983 -10.996 -4.018 -4.672 2.268 0.084 H BTK 16 BTK H2 H2 H 0 1 N Y N Y Y N -4.999 -11.480 -5.577 -3.954 1.552 1.402 H2 BTK 17 BTK HA HA H 0 1 N N N Y N N -5.091 -9.093 -5.507 -3.781 0.622 -1.391 HA BTK 18 BTK HB2 HB2 H 0 1 N N N N N N -2.968 -9.912 -3.561 -2.615 -0.470 1.209 HB2 BTK 19 BTK HB3 HB3 H 0 1 N N N N N N -2.594 -8.452 -4.565 -2.603 -1.336 -0.346 HB3 BTK 20 BTK HD2 HD2 H 0 1 N N N N N N -3.550 -6.338 -2.496 -0.105 -1.356 -0.316 HD2 BTK 21 BTK HD3 HD3 H 0 1 N N N N N N -2.299 -7.644 -2.545 -0.117 -0.490 1.239 HD3 BTK 22 BTK HE2 HE2 H 0 1 N N N N N N -4.241 -8.537 -0.754 1.172 0.505 -1.343 HE2 BTK 23 BTK HE3 HE3 H 0 1 N N N N N N -2.599 -7.888 -0.381 1.160 1.371 0.212 HE3 BTK 24 BTK HG2 HG2 H 0 1 N N N N N N -4.864 -7.543 -3.801 -1.327 0.525 -1.373 HG2 BTK 25 BTK HG3 HG3 H 0 1 N N N N N N -4.869 -8.871 -2.586 -1.338 1.391 0.182 HG3 BTK 26 BTK HNZ HNZ H 0 1 N N N N N N -5.134 -6.563 0.066 2.241 -1.203 0.636 HNZ BTK 27 BTK HAA HAA H 0 1 N N N N N N -6.881 -5.700 1.356 8.189 -0.124 0.080 HAA BTK 28 BTK HAAA HAAA H 0 0 N N N N N N -5.847 -5.757 -0.112 7.277 -0.784 1.459 HAAA BTK 29 BTK HAAB HAAB H 0 0 N N N N N N -5.239 -6.423 1.442 7.289 -1.650 -0.096 HAAB BTK 30 BTK HAF HAF H 0 1 N N N N N N -5.888 -3.513 0.870 6.056 1.097 0.402 HAF BTK 31 BTK HAFA HAFA H 0 0 N N N N N N -5.282 -4.177 2.418 6.068 0.231 -1.153 HAFA BTK 32 BTK HAJ HAJ H 0 1 N N N N N N -3.819 -3.425 0.087 4.791 -1.630 -0.126 HAJ BTK 33 BTK HAJA HAJA H 0 0 N N N N N N -3.206 -4.104 1.651 4.779 -0.764 1.429 HAJA BTK 34 BTK HXT HXT H 0 1 N Y N Y N Y -1.630 -9.787 -7.418 -6.242 -1.865 -0.610 HXT BTK 35 # 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 BTK C O DOUB N N 1 BTK C CA SING N N 2 BTK C OXT SING N N 3 BTK N CA SING N N 4 BTK N H SING N N 5 BTK N H2 SING N N 6 BTK CA CB SING N N 7 BTK CA HA SING N N 8 BTK CB CG SING N N 9 BTK CB HB2 SING N N 10 BTK CB HB3 SING N N 11 BTK CD CE SING N N 12 BTK CD CG SING N N 13 BTK CD HD2 SING N N 14 BTK CD HD3 SING N N 15 BTK CE NZ SING N N 16 BTK CE HE2 SING N N 17 BTK CE HE3 SING N N 18 BTK CG HG2 SING N N 19 BTK CG HG3 SING N N 20 BTK NZ CAN SING N N 21 BTK NZ HNZ SING N N 22 BTK CAA CAF SING N N 23 BTK CAA HAA SING N N 24 BTK CAA HAAA SING N N 25 BTK CAA HAAB SING N N 26 BTK OAD CAN DOUB N N 27 BTK CAF CAJ SING N N 28 BTK CAF HAF SING N N 29 BTK CAF HAFA SING N N 30 BTK CAJ CAN SING N N 31 BTK CAJ HAJ SING N N 32 BTK CAJ HAJA SING N N 33 BTK OXT HXT SING N N 34 # 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 BTK SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(=O)CCC" BTK SMILES_CANONICAL CACTVS 3.370 "CCCC(=O)NCCCC[C@H](N)C(O)=O" BTK SMILES CACTVS 3.370 "CCCC(=O)NCCCC[CH](N)C(O)=O" BTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)NCCCC[C@@H](C(=O)O)N" BTK SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)NCCCCC(C(=O)O)N" BTK InChI InChI 1.03 "InChI=1S/C10H20N2O3/c1-2-5-9(13)12-7-4-3-6-8(11)10(14)15/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1" BTK InChIKey InChI 1.03 VRWLRMTUPOYQFV-QMMMGPOBSA-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 BTK "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-butanoyl-L-lysine BTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-6-(butanoylamino)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 BTK "Create component" 2010-05-18 PDBJ BTK "Modify descriptor" 2011-06-04 RCSB BTK "Modify backbone" 2023-11-03 PDBE #