data_2YG # _chem_comp.id 2YG _chem_comp.name N~6~-L-lysyl-L-lysine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H26 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-14 _chem_comp.pdbx_modified_date 2014-04-18 _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 274.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YG _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 4Q3C _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 2YG O2 O2 O 0 1 N N N -12.250 42.860 16.645 -6.855 -1.885 0.258 O2 2YG 1 2YG C11 C11 C 0 1 N N N -11.541 41.984 17.127 -6.448 -0.911 -0.329 C11 2YG 2 2YG O1 O1 O 0 1 N Y N -11.854 41.436 18.297 -6.933 -0.607 -1.543 O1 2YG 3 2YG C C C 0 1 N N S -10.307 41.515 16.418 -5.400 -0.033 0.305 C 2YG 4 2YG N N N 0 1 N N N -10.506 41.656 14.994 -5.383 -0.260 1.756 N 2YG 5 2YG C1 C1 C 0 1 N N N -9.147 42.362 16.892 -4.028 -0.373 -0.280 C1 2YG 6 2YG C2 C2 C 0 1 N N N -7.820 41.895 16.318 -2.983 0.600 0.270 C2 2YG 7 2YG C3 C3 C 0 1 N N N -6.691 42.653 16.994 -1.611 0.260 -0.315 C3 2YG 8 2YG C4 C4 C 0 1 N N N -5.340 42.135 16.545 -0.566 1.233 0.235 C4 2YG 9 2YG N1 N1 N 0 1 N N N -4.312 43.010 17.045 0.748 0.907 -0.325 N1 2YG 10 2YG C5 C5 C 0 1 N N N -3.727 42.734 18.201 1.827 1.637 0.020 C5 2YG 11 2YG O O O 0 1 N N N -3.952 41.728 18.843 1.711 2.563 0.794 O 2YG 12 2YG C6 C6 C 0 1 N N S -2.779 43.724 18.765 3.178 1.302 -0.556 C6 2YG 13 2YG N2 N2 N 0 1 N N N -1.453 43.400 18.301 4.065 2.466 -0.434 N2 2YG 14 2YG C7 C7 C 0 1 N N N -3.139 45.146 18.355 3.780 0.120 0.208 C7 2YG 15 2YG C8 C8 C 0 1 N N N -2.881 46.093 19.504 5.094 -0.300 -0.455 C8 2YG 16 2YG C9 C9 C 0 1 N N N -1.433 46.048 19.962 5.695 -1.481 0.309 C9 2YG 17 2YG C10 C10 C 0 1 N N N -1.058 44.962 20.964 7.009 -1.901 -0.354 C10 2YG 18 2YG N3 N3 N 0 1 N N N -1.977 45.046 22.080 7.586 -3.036 0.380 N3 2YG 19 2YG H1 H1 H 0 1 N Y N -12.652 41.831 18.629 -7.607 -1.197 -1.907 H1 2YG 20 2YG H2 H2 H 0 1 N N N -10.116 40.462 16.673 -5.631 1.013 0.103 H2 2YG 21 2YG H3 H3 H 0 1 N N N -11.277 41.087 14.707 -6.258 0.019 2.176 H3 2YG 22 2YG H4 H4 H 0 1 N N N -10.699 42.613 14.778 -5.170 -1.223 1.969 H4 2YG 23 2YG H6 H6 H 0 1 N N N -9.096 42.309 17.990 -3.757 -1.392 -0.003 H6 2YG 24 2YG H7 H7 H 0 1 N N N -9.320 43.403 16.582 -4.065 -0.290 -1.366 H7 2YG 25 2YG H8 H8 H 0 1 N N N -7.700 40.817 16.499 -3.254 1.619 -0.008 H8 2YG 26 2YG H9 H9 H 0 1 N N N -7.798 42.090 15.236 -2.946 0.517 1.356 H9 2YG 27 2YG H10 H10 H 0 1 N N N -6.770 43.720 16.737 -1.340 -0.759 -0.038 H10 2YG 28 2YG H11 H11 H 0 1 N N N -6.778 42.531 18.084 -1.648 0.343 -1.401 H11 2YG 29 2YG H12 H12 H 0 1 N N N -5.184 41.120 16.940 -0.837 2.252 -0.043 H12 2YG 30 2YG H13 H13 H 0 1 N N N -5.301 42.111 15.446 -0.529 1.150 1.321 H13 2YG 31 2YG H14 H14 H 0 1 N N N -4.042 43.820 16.524 0.841 0.167 -0.945 H14 2YG 32 2YG H15 H15 H 0 1 N N N -2.809 43.661 19.863 3.070 1.037 -1.608 H15 2YG 33 2YG H16 H16 H 0 1 N N N -0.799 44.059 18.673 3.723 3.241 -0.983 H16 2YG 34 2YG H17 H17 H 0 1 N N N -1.209 42.480 18.607 4.182 2.732 0.532 H17 2YG 35 2YG H19 H19 H 0 1 N N N -2.525 45.443 17.492 3.971 0.415 1.240 H19 2YG 36 2YG H20 H20 H 0 1 N N N -4.203 45.188 18.080 3.081 -0.716 0.192 H20 2YG 37 2YG H21 H21 H 0 1 N N N -3.120 47.117 19.181 4.902 -0.594 -1.487 H21 2YG 38 2YG H22 H22 H 0 1 N N N -3.529 45.814 20.347 5.792 0.537 -0.439 H22 2YG 39 2YG H23 H23 H 0 1 N N N -0.807 45.906 19.069 5.886 -1.187 1.341 H23 2YG 40 2YG H24 H24 H 0 1 N N N -1.200 47.019 20.423 4.996 -2.318 0.293 H24 2YG 41 2YG H25 H25 H 0 1 N N N -1.137 43.973 20.489 6.817 -2.196 -1.385 H25 2YG 42 2YG H26 H26 H 0 1 N N N -0.028 45.119 21.316 7.707 -1.065 -0.338 H26 2YG 43 2YG H27 H27 H 0 1 N N N -1.751 44.341 22.753 8.455 -3.332 -0.038 H27 2YG 44 2YG H28 H28 H 0 1 N N N -1.904 45.948 22.505 7.713 -2.809 1.355 H28 2YG 45 # 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 2YG N C SING N N 1 2YG C2 C1 SING N N 2 2YG C2 C3 SING N N 3 2YG C C1 SING N N 4 2YG C C11 SING N N 5 2YG C4 C3 SING N N 6 2YG C4 N1 SING N N 7 2YG O2 C11 DOUB N N 8 2YG N1 C5 SING N N 9 2YG C11 O1 SING N N 10 2YG C5 C6 SING N N 11 2YG C5 O DOUB N N 12 2YG N2 C6 SING N N 13 2YG C7 C6 SING N N 14 2YG C7 C8 SING N N 15 2YG C8 C9 SING N N 16 2YG C9 C10 SING N N 17 2YG C10 N3 SING N N 18 2YG O1 H1 SING N N 19 2YG C H2 SING N N 20 2YG N H3 SING N N 21 2YG N H4 SING N N 22 2YG C1 H6 SING N N 23 2YG C1 H7 SING N N 24 2YG C2 H8 SING N N 25 2YG C2 H9 SING N N 26 2YG C3 H10 SING N N 27 2YG C3 H11 SING N N 28 2YG C4 H12 SING N N 29 2YG C4 H13 SING N N 30 2YG N1 H14 SING N N 31 2YG C6 H15 SING N N 32 2YG N2 H16 SING N N 33 2YG N2 H17 SING N N 34 2YG C7 H19 SING N N 35 2YG C7 H20 SING N N 36 2YG C8 H21 SING N N 37 2YG C8 H22 SING N N 38 2YG C9 H23 SING N N 39 2YG C9 H24 SING N N 40 2YG C10 H25 SING N N 41 2YG C10 H26 SING N N 42 2YG N3 H27 SING N N 43 2YG N3 H28 SING N N 44 # 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 2YG SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(=O)C(N)CCCCN" 2YG InChI InChI 1.03 "InChI=1S/C12H26N4O3/c13-7-3-1-5-9(14)11(17)16-8-4-2-6-10(15)12(18)19/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1" 2YG InChIKey InChI 1.03 ISWYJQKGNGBKJG-UWVGGRQHSA-N 2YG SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(O)=O" 2YG SMILES CACTVS 3.385 "NCCCC[CH](N)C(=O)NCCCC[CH](N)C(O)=O" 2YG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCN)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)N" 2YG SMILES "OpenEye OEToolkits" 1.7.6 "C(CCN)CC(C(=O)NCCCCC(C(=O)O)N)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 2YG "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-L-lysyl-L-lysine 2YG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2S)-2,6-bis(azanyl)hexanoyl]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 2YG "Create component" 2014-04-14 RCSB 2YG "Initial release" 2014-04-23 RCSB #