data_A66 # _chem_comp.id A66 _chem_comp.name 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H24 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 364.403 _chem_comp.one_letter_code X _chem_comp.three_letter_code A66 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 A66 "C8'" "C8'" C 0 1 N N N 13.610 -3.906 20.273 2.944 0.189 -3.819 "C8'" A66 1 A66 "C7'" "C7'" C 0 1 N N N 14.488 -3.576 21.487 2.390 -0.515 -2.592 "C7'" A66 2 A66 "O7'" "O7'" O 0 1 N N N 14.133 -2.624 22.180 2.814 -1.624 -2.256 "O7'" A66 3 A66 "C5'" "C5'" C 0 1 N N R 16.264 -4.179 23.135 0.859 1.484 -2.252 "C5'" A66 4 A66 "C'" "C'" C 0 1 N N N 17.364 -3.116 23.207 -0.602 1.276 -2.599 "C'" A66 5 A66 "O1'" "O1'" O 0 1 N N N 18.081 -3.062 24.194 -1.095 0.223 -2.980 "O1'" A66 6 A66 OXT OXT O 0 1 N Y N ? ? ? -1.318 2.427 -2.487 OXT A66 7 A66 "N4'" "N4'" N 0 1 N N N 15.600 -4.295 21.781 1.383 0.189 -1.898 "N4'" A66 8 A66 "C3'" "C3'" C 0 1 N N N 16.250 -5.198 20.789 0.802 -0.433 -0.704 "C3'" A66 9 A66 "C2'" "C2'" C 0 1 N N N 16.150 -6.699 21.104 1.849 -0.698 0.365 "C2'" A66 10 A66 "N1'" "N1'" N 0 1 N N N 14.793 -7.232 20.852 1.287 -1.327 1.531 "N1'" A66 11 A66 N9 N9 N 0 1 Y N N 12.479 -2.983 20.183 3.980 -0.590 -4.499 N9 A66 12 A66 C8 C8 C 0 1 Y N N 11.189 -3.217 20.610 3.762 -1.491 -5.490 C8 A66 13 A66 N7 N7 N 0 1 Y N N 10.382 -2.216 20.416 4.889 -2.033 -5.904 N7 A66 14 A66 C5 C5 C 0 1 Y N N 11.184 -1.245 19.826 5.864 -1.446 -5.137 C5 A66 15 A66 C6 C6 C 0 1 Y N N 10.956 0.096 19.357 7.246 -1.599 -5.099 C6 A66 16 A66 N6 N6 N 0 1 N N N 9.775 0.705 19.426 7.893 -2.500 -5.964 N6 A66 17 A66 N1 N1 N 0 1 Y N N 12.000 0.815 18.812 7.966 -0.867 -4.216 N1 A66 18 A66 C2 C2 C 0 1 Y N N 13.219 0.234 18.725 7.287 -0.016 -3.408 C2 A66 19 A66 N3 N3 N 0 1 Y N N 13.554 -1.014 19.129 5.958 0.218 -3.351 N3 A66 20 A66 C4 C4 C 0 1 Y N N 12.484 -1.715 19.679 5.310 -0.538 -4.250 C4 A66 21 A66 CB CB C 0 1 N N N 15.314 -4.128 24.359 0.993 2.498 -1.114 CB A66 22 A66 CG CG C 0 1 N N N 14.379 -5.335 24.495 2.433 2.757 -0.655 CG A66 23 A66 CD CD C 0 1 N N N 13.660 -5.320 25.838 2.526 3.736 0.520 CD A66 24 A66 CE CE C 0 1 N N N 13.555 -6.735 26.392 3.968 4.037 0.935 CE A66 25 A66 NZ NZ N 0 1 N N N 12.494 -6.848 27.435 4.031 4.999 2.029 NZ A66 26 A66 "H8'1" "1H8'" H 0 0 N N N 13.222 -4.929 20.385 2.142 0.367 -4.544 "H8'1" A66 27 A66 "H8'2" "2H8'" H 0 0 N N N 14.216 -3.821 19.359 3.390 1.147 -3.534 "H8'2" A66 28 A66 "H5'1" "1H5'" H 0 0 N N N 16.764 -5.155 23.223 1.397 1.796 -3.152 "H5'1" A66 29 A66 HXT HXT H 0 1 N Y N 0.682 0.659 0.045 -2.264 2.356 -2.735 HXT A66 30 A66 "H3'1" "1H3'" H 0 0 N N N 17.322 -4.951 20.804 0.341 -1.373 -1.023 "H3'1" A66 31 A66 "H3'2" "2H3'" H 0 0 N N N 15.763 -5.029 19.817 0.015 0.232 -0.336 "H3'2" A66 32 A66 "H2'1" "1H2'" H 0 0 N N N 16.377 -6.838 22.171 2.328 0.230 0.694 "H2'1" A66 33 A66 "H2'2" "2H2'" H 0 0 N N N 16.864 -7.240 20.465 2.621 -1.370 -0.022 "H2'2" A66 34 A66 "H1'1" "1H1'" H 0 0 N N N 14.186 -6.964 21.600 1.806 -2.056 1.994 "H1'1" A66 35 A66 "H1'2" "2H1'" H 0 0 N N N 14.831 -8.230 20.795 0.314 -1.181 1.746 "H1'2" A66 36 A66 H8 H8 H 0 1 N N N 10.877 -4.146 21.064 2.777 -1.717 -5.874 H8 A66 37 A66 HN61 1HN6 H 0 0 N N N 8.942 0.301 19.803 7.547 -2.621 -6.897 HN61 A66 38 A66 HN62 2HN6 H 0 0 N N N 9.845 1.627 19.044 8.631 -3.078 -5.610 HN62 A66 39 A66 H2 H2 H 0 1 N Y N 14.007 0.828 18.287 7.895 0.553 -2.713 H2 A66 40 A66 HB1 1HB H 0 1 N N N 14.670 -3.247 24.220 0.558 3.456 -1.428 HB1 A66 41 A66 HB2 2HB H 0 1 N N N 15.936 -4.082 25.265 0.399 2.164 -0.254 HB2 A66 42 A66 HG1 1HG H 0 1 N N N 14.980 -6.254 24.428 2.990 3.169 -1.506 HG1 A66 43 A66 HG2 2HG H 0 1 N N N 13.631 -5.301 23.689 2.915 1.808 -0.397 HG2 A66 44 A66 HD1 1HD H 0 1 N N N 12.648 -4.911 25.700 1.977 3.343 1.384 HD1 A66 45 A66 HD2 2HD H 0 1 N N N 14.225 -4.695 26.545 2.044 4.681 0.242 HD2 A66 46 A66 HE1 1HE H 0 1 N N N 14.519 -6.993 26.855 4.472 3.112 1.239 HE1 A66 47 A66 HE2 2HE H 0 1 N N N 13.311 -7.419 25.566 4.514 4.439 0.074 HE2 A66 48 A66 HZ1 1HZ H 0 1 N N N 11.882 -6.059 27.375 3.642 5.906 1.882 HZ1 A66 49 A66 HZ2 2HZ H 0 1 N N N 12.917 -6.873 28.341 4.631 4.796 2.801 HZ2 A66 50 # 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 A66 "C8'" "C7'" SING N N 1 A66 "C8'" N9 SING N N 2 A66 "C8'" "H8'1" SING N N 3 A66 "C8'" "H8'2" SING N N 4 A66 "C7'" "O7'" DOUB N N 5 A66 "C7'" "N4'" SING N N 6 A66 "C5'" "C'" SING N N 7 A66 "C5'" "N4'" SING N N 8 A66 "C5'" CB SING N N 9 A66 "C5'" "H5'1" SING N N 10 A66 "C'" "O1'" DOUB N N 11 A66 "C'" OXT SING N N 12 A66 OXT HXT SING N N 13 A66 "N4'" "C3'" SING N N 14 A66 "C3'" "C2'" SING N N 15 A66 "C3'" "H3'1" SING N N 16 A66 "C3'" "H3'2" SING N N 17 A66 "C2'" "N1'" SING N N 18 A66 "C2'" "H2'1" SING N N 19 A66 "C2'" "H2'2" SING N N 20 A66 "N1'" "H1'1" SING N N 21 A66 "N1'" "H1'2" SING N N 22 A66 N9 C8 SING Y N 23 A66 N9 C4 SING Y N 24 A66 C8 N7 DOUB Y N 25 A66 C8 H8 SING N N 26 A66 N7 C5 SING Y N 27 A66 C5 C6 SING Y N 28 A66 C5 C4 DOUB Y N 29 A66 C6 N6 SING N N 30 A66 C6 N1 DOUB Y N 31 A66 N6 HN61 SING N N 32 A66 N6 HN62 SING N N 33 A66 N1 C2 SING Y N 34 A66 C2 N3 DOUB Y N 35 A66 C2 H2 SING N N 36 A66 N3 C4 SING Y N 37 A66 CB CG SING N N 38 A66 CB HB1 SING N N 39 A66 CB HB2 SING N N 40 A66 CG CD SING N N 41 A66 CG HG1 SING N N 42 A66 CG HG2 SING N N 43 A66 CD CE SING N N 44 A66 CD HD1 SING N N 45 A66 CD HD2 SING N N 46 A66 CE NZ SING N N 47 A66 CE HE1 SING N N 48 A66 CE HE2 SING N N 49 A66 NZ HZ1 SING N N 50 A66 NZ HZ2 SING N N 51 # 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 A66 SMILES ACDLabs 10.04 "O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCCCN" A66 SMILES_CANONICAL CACTVS 3.341 "NCCCC[C@@H](N(CCN)C(=O)Cn1cnc2c(N)ncnc12)C(O)=O" A66 SMILES CACTVS 3.341 "NCCCC[CH](N(CCN)C(=O)Cn1cnc2c(N)ncnc12)C(O)=O" A66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O)N" A66 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)CC(=O)N(CCN)C(CCCCN)C(=O)O)N" A66 InChI InChI 1.03 "InChI=1S/C15H24N8O3/c16-4-2-1-3-10(15(25)26)23(6-5-17)11(24)7-22-9-21-12-13(18)19-8-20-14(12)22/h8-10H,1-7,16-17H2,(H,25,26)(H2,18,19,20)/t10-/m1/s1" A66 InChIKey InChI 1.03 PQFIWSOJMDUDKF-SNVBAGLBSA-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 A66 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(2-aminoethyl)-N~2~-[(6-amino-9H-purin-9-yl)acetyl]-D-lysine" A66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-6-amino-2-[2-aminoethyl-[2-(6-aminopurin-9-yl)ethanoyl]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 A66 "Create component" 2003-02-19 RCSB A66 "Modify descriptor" 2011-06-04 RCSB #