data_LA2 # _chem_comp.id LA2 _chem_comp.name "N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H28 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms lipoyllysine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 336.514 _chem_comp.one_letter_code K _chem_comp.three_letter_code LA2 _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 3CRK _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 LA2 CB CB C 0 1 N N N 75.569 85.206 61.601 6.601 0.298 0.207 CB LA2 1 LA2 C C C 0 1 N N N 76.283 86.513 59.613 9.075 0.417 0.099 C LA2 2 LA2 O O O 0 1 N N N 75.429 87.301 59.196 9.733 0.030 1.036 O LA2 3 LA2 N N N 0 1 N N N 76.890 84.099 59.893 7.958 -1.740 0.157 N LA2 4 LA2 CA CA C 0 1 N N S 75.880 85.138 60.105 7.865 -0.363 -0.346 CA LA2 5 LA2 O1 O1 O 0 1 N N N 71.019 81.996 62.711 0.355 -1.255 -0.925 O1 LA2 6 LA2 C1 C1 C 0 1 N N N 70.786 82.491 61.618 0.445 -0.310 -0.170 C1 LA2 7 LA2 NZ NZ N 0 1 N N N 71.490 83.494 61.105 1.658 0.157 0.183 NZ LA2 8 LA2 CE CE C 0 1 N N N 72.618 84.189 61.705 2.869 -0.475 -0.346 CE LA2 9 LA2 CD CD C 0 1 N N N 73.844 83.325 61.436 4.103 0.241 0.207 CD LA2 10 LA2 CG CG C 0 1 N N N 75.071 83.872 62.163 5.367 -0.419 -0.346 CG LA2 11 LA2 C2 C2 C 0 1 N N N 69.656 81.979 60.759 -0.801 0.340 0.375 C2 LA2 12 LA2 C3 C3 C 0 1 N N N 68.338 82.161 61.506 -2.034 -0.377 -0.178 C3 LA2 13 LA2 C4 C4 C 0 1 N N N 67.297 82.855 60.640 -3.299 0.284 0.375 C4 LA2 14 LA2 C5 C5 C 0 1 N N N 65.901 82.688 61.238 -4.532 -0.433 -0.178 C5 LA2 15 LA2 C6 C6 C 0 1 N N R 65.017 83.889 60.919 -5.797 0.227 0.375 C6 LA2 16 LA2 S6 S6 S 0 1 N N N 64.636 83.910 59.173 -5.911 1.928 -0.246 S6 LA2 17 LA2 C7 C7 C 0 1 N N N 63.713 83.809 61.704 -7.025 -0.565 -0.077 C7 LA2 18 LA2 C8 C8 C 0 1 N N N 63.638 84.933 62.730 -8.278 0.021 0.576 C8 LA2 19 LA2 S8 S8 S 0 1 N N N 62.786 86.372 62.037 -9.735 -0.918 0.041 S8 LA2 20 LA2 HB HB H 0 1 N N N 74.787 85.963 61.759 6.602 0.231 1.295 HB LA2 21 LA2 HBA HBA H 0 1 N N N 76.502 85.461 62.125 6.577 1.345 -0.093 HBA LA2 22 LA2 OXT OXT O 0 1 N Y N 77.660 86.900 59.631 9.422 1.543 -0.544 OXT LA2 23 LA2 HN HN H 0 1 N N N 77.120 84.051 58.921 8.750 -2.219 -0.245 HN LA2 24 LA2 HNA HNA H 0 1 N Y N 77.711 84.320 60.419 7.999 -1.755 1.165 HNA LA2 25 LA2 HA HA H 0 1 N N N 75.000 84.854 59.510 7.822 -0.376 -1.435 HA LA2 26 LA2 HNZ HNZ H 0 1 N N N 71.211 83.809 60.198 1.730 0.912 0.788 HNZ LA2 27 LA2 HE HE H 0 1 N N N 72.741 85.185 61.255 2.893 -1.523 -0.046 HE LA2 28 LA2 HEA HEA H 0 1 N N N 72.465 84.340 62.784 2.868 -0.409 -1.434 HEA LA2 29 LA2 HD HD H 0 1 N N N 73.645 82.303 61.790 4.079 1.289 -0.093 HD LA2 30 LA2 HDA HDA H 0 1 N N N 74.046 83.330 60.355 4.104 0.175 1.295 HDA LA2 31 LA2 HG HG H 0 1 N N N 75.883 83.136 62.067 5.366 -0.353 -1.434 HG LA2 32 LA2 HGA HGA H 0 1 N N N 74.779 84.048 63.209 5.391 -1.467 -0.046 HGA LA2 33 LA2 H2 H2 H 0 1 N N N 69.626 82.543 59.815 -0.799 0.274 1.463 H2 LA2 34 LA2 H2A H2A H 0 1 N N N 69.812 80.913 60.539 -0.825 1.388 0.075 H2A LA2 35 LA2 H3 H3 H 0 1 N N N 67.955 81.171 61.796 -2.036 -0.310 -1.266 H3 LA2 36 LA2 H3A H3A H 0 1 N N N 68.525 82.787 62.391 -2.010 -1.424 0.122 H3A LA2 37 LA2 H4 H4 H 0 1 N N N 67.536 83.927 60.579 -3.297 0.218 1.463 H4 LA2 38 LA2 H4A H4A H 0 1 N N N 67.310 82.402 59.638 -3.322 1.331 0.075 H4A LA2 39 LA2 H5 H5 H 0 1 N N N 65.439 81.783 60.816 -4.534 -0.367 -1.266 H5 LA2 40 LA2 H5A H5A H 0 1 N N N 65.997 82.605 62.331 -4.508 -1.481 0.122 H5A LA2 41 LA2 H6 H6 H 0 1 N N N 65.558 84.805 61.199 -5.753 0.240 1.464 H6 LA2 42 LA2 HS6 HS6 H 0 1 N N N 63.346 83.915 59.010 -5.957 1.761 -1.580 HS6 LA2 43 LA2 H7 H7 H 0 1 N N N 62.867 83.900 61.007 -7.118 -0.503 -1.161 H7 LA2 44 LA2 H7A H7A H 0 1 N N N 63.672 82.844 62.230 -6.914 -1.608 0.220 H7A LA2 45 LA2 H8 H8 H 0 1 N N N 63.086 84.578 63.613 -8.185 -0.040 1.661 H8 LA2 46 LA2 H8A H8A H 0 1 N N N 64.660 85.227 63.011 -8.389 1.064 0.280 H8A LA2 47 LA2 HS8 HS8 H 0 1 N N N 62.582 87.249 62.975 -10.744 -0.303 0.682 HS8 LA2 48 LA2 HXT HXT H 0 1 N Y N 77.746 87.784 59.293 10.206 2.009 -0.222 HXT LA2 49 # # 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 LA2 CB CG SING N N 1 LA2 CB HB SING N N 2 LA2 CB HBA SING N N 3 LA2 C CA SING N N 4 LA2 C OXT SING N N 5 LA2 O C DOUB N N 6 LA2 N CA SING N N 7 LA2 N HN SING N N 8 LA2 N HNA SING N N 9 LA2 CA CB SING N N 10 LA2 CA HA SING N N 11 LA2 C1 O1 DOUB N N 12 LA2 NZ C1 SING N N 13 LA2 NZ CE SING N N 14 LA2 NZ HNZ SING N N 15 LA2 CE HE SING N N 16 LA2 CE HEA SING N N 17 LA2 CD CE SING N N 18 LA2 CD CG SING N N 19 LA2 CD HD SING N N 20 LA2 CD HDA SING N N 21 LA2 CG HG SING N N 22 LA2 CG HGA SING N N 23 LA2 C2 C1 SING N N 24 LA2 C2 C3 SING N N 25 LA2 C2 H2 SING N N 26 LA2 C2 H2A SING N N 27 LA2 C3 H3 SING N N 28 LA2 C3 H3A SING N N 29 LA2 C4 C3 SING N N 30 LA2 C4 C5 SING N N 31 LA2 C4 H4 SING N N 32 LA2 C4 H4A SING N N 33 LA2 C5 H5 SING N N 34 LA2 C5 H5A SING N N 35 LA2 C6 C5 SING N N 36 LA2 C6 C7 SING N N 37 LA2 C6 H6 SING N N 38 LA2 S6 C6 SING N N 39 LA2 S6 HS6 SING N N 40 LA2 C7 C8 SING N N 41 LA2 C7 H7 SING N N 42 LA2 C7 H7A SING N N 43 LA2 C8 H8 SING N N 44 LA2 C8 H8A SING N N 45 LA2 S8 C8 SING N N 46 LA2 S8 HS8 SING N N 47 LA2 OXT HXT SING N N 48 # # 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 LA2 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNC(=O)CCCCC(S)CCS" LA2 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCNC(=O)CCCC[C@@H](S)CCS)C(O)=O" LA2 SMILES CACTVS 3.341 "N[CH](CCCCNC(=O)CCCC[CH](S)CCS)C(O)=O" LA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)NCCCC[C@@H](C(=O)O)N)C[C@H](CCS)S" LA2 SMILES "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)NCCCCC(C(=O)O)N)CC(CCS)S" LA2 InChI InChI 1.03 "InChI=1S/C14H28N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11(21)8-10-20/h11-12,20-21H,1-10,15H2,(H,16,17)(H,18,19)/t11-,12+/m1/s1" LA2 InChIKey InChI 1.03 AYZPHCCEYJWVJC-NEPJUHHUSA-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 LA2 "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine" LA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(6R)-6,8-bis-sulfanyloctanoyl]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 LA2 "Create component" 2008-04-16 RCSB LA2 "Modify descriptor" 2011-06-04 RCSB LA2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LA2 _pdbx_chem_comp_synonyms.name lipoyllysine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##