data_T66 # _chem_comp.id T66 _chem_comp.name 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H25 N5 O5" _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 355.390 _chem_comp.one_letter_code X _chem_comp.three_letter_code T66 _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 T66 "C8'" "C8'" C 0 1 N N N 15.173 0.798 21.670 2.663 -1.426 -0.504 "C8'" T66 1 T66 "C7'" "C7'" C 0 1 N N N 16.062 1.311 22.781 2.182 -0.008 -0.756 "C7'" T66 2 T66 "O7'" "O7'" O 0 1 N N N 15.559 2.010 23.674 2.484 0.908 0.014 "O7'" T66 3 T66 "C5'" "C5'" C 0 1 N N R 18.249 1.479 23.904 0.859 1.484 -2.252 "C5'" T66 4 T66 "C'" "C'" C 0 1 N N N 18.942 2.811 23.804 -0.087 1.884 -1.136 "C'" T66 5 T66 "O1'" "O1'" O 0 1 N N N 19.624 3.135 24.753 -0.660 1.107 -0.383 "O1'" T66 6 T66 OXT OXT O 0 1 N Y N ? ? ? -0.276 3.229 -1.090 OXT T66 7 T66 "N4'" "N4'" N 0 1 N N N 17.386 0.988 22.782 1.383 0.189 -1.898 "N4'" T66 8 T66 "C3'" "C3'" C 0 1 N N N 18.030 0.167 21.715 1.032 -0.912 -2.804 "C3'" T66 9 T66 "C2'" "C2'" C 0 1 N N N 18.526 -1.232 22.107 -0.260 -1.598 -2.392 "C2'" T66 10 T66 "N1'" "N1'" N 0 1 N N N 17.477 -2.276 22.174 -0.596 -2.691 -3.265 "N1'" T66 11 T66 N1 N1 N 0 1 N N N 13.764 1.233 21.869 3.432 -1.475 0.706 N1 T66 12 T66 C6 C6 C 0 1 N N N 12.855 0.363 22.523 2.773 -1.730 1.904 C6 T66 13 T66 C2 C2 C 0 1 N N N 13.391 2.494 21.408 4.831 -1.272 0.696 C2 T66 14 T66 O2 O2 O 0 1 N N N 14.170 3.261 20.854 5.482 -1.042 -0.325 O2 T66 15 T66 N3 N3 N 0 1 N N N 12.085 2.862 21.600 5.452 -1.349 1.948 N3 T66 16 T66 C4 C4 C 0 1 N N N 11.132 2.074 22.219 4.843 -1.600 3.168 C4 T66 17 T66 O4 O4 O 0 1 N N N 10.003 2.507 22.326 5.451 -1.653 4.233 O4 T66 18 T66 C5 C5 C 0 1 N N N 11.548 0.758 22.709 3.371 -1.803 3.100 C5 T66 19 T66 C5M C5M C 0 1 N N N 10.583 -0.188 23.411 2.640 -2.079 4.375 C5M T66 20 T66 CB CB C 0 1 N N N 17.748 1.187 25.329 1.959 2.534 -2.413 CB T66 21 T66 CG CG C 0 1 N N N 17.511 -0.272 25.613 2.998 2.211 -3.494 CG T66 22 T66 CD CD C 0 1 N N N 17.046 -0.459 27.040 4.115 3.257 -3.592 CD T66 23 T66 CE CE C 0 1 N N N 17.418 -1.850 27.552 5.115 2.960 -4.711 CE T66 24 T66 NZ NZ N 0 1 N N N 17.412 -1.868 29.042 6.144 3.988 -4.809 NZ T66 25 T66 "H8'1" "1H8'" H 0 0 N N N 15.205 -0.302 21.675 1.812 -2.100 -0.382 "H8'1" T66 26 T66 "H8'2" "2H8'" H 0 0 N N N 15.537 1.193 20.710 3.310 -1.759 -1.320 "H8'2" T66 27 T66 "H5'1" "1H5'" H 0 0 N N N 19.079 0.788 23.695 0.284 1.340 -3.171 "H5'1" T66 28 T66 HXT HXT H 0 1 N Y N 0.438 0.841 -0.063 -0.908 3.540 -0.408 HXT T66 29 T66 "H3'1" "1H3'" H 0 0 N N N 18.935 0.724 21.431 1.863 -1.624 -2.781 "H3'1" T66 30 T66 "H3'2" "2H3'" H 0 0 N N N 17.282 0.031 20.920 0.958 -0.497 -3.814 "H3'2" T66 31 T66 "H2'1" "1H2'" H 0 0 N N N 18.937 -1.141 23.123 -1.103 -0.901 -2.401 "H2'1" T66 32 T66 "H2'2" "2H2'" H 0 0 N N N 19.262 -1.548 21.353 -0.161 -2.012 -1.383 "H2'2" T66 33 T66 "H1'1" "1H1'" H 0 0 N N N 16.935 -2.151 23.005 -0.739 -3.607 -2.872 "H1'1" T66 34 T66 "H1'2" "2H1'" H 0 0 N N N 17.906 -3.179 22.189 -0.486 -2.576 -4.260 "H1'2" T66 35 T66 H6 H6 H 0 1 N N N 13.185 -0.604 22.873 1.701 -1.873 1.810 H6 T66 36 T66 HN3 HN3 H 0 1 N N N 11.802 3.762 21.270 6.458 -1.206 1.963 HN3 T66 37 T66 HM51 1HM5 H 0 0 N N N 9.692 -0.335 22.783 3.248 -2.716 5.016 HM51 T66 38 T66 HM52 2HM5 H 0 0 N N N 10.283 0.245 24.377 1.697 -2.580 4.158 HM52 T66 39 T66 HM53 3HM5 H 0 0 N N N 11.076 -1.157 23.580 2.432 -1.142 4.889 HM53 T66 40 T66 HB1 1HB H 0 1 N N N 16.778 1.694 25.436 1.504 3.503 -2.657 HB1 T66 41 T66 HB2 2HB H 0 1 N N N 18.508 1.550 26.036 2.475 2.676 -1.455 HB2 T66 42 T66 HG1 1HG H 0 1 N N N 18.452 -0.823 25.467 2.477 2.156 -4.458 HG1 T66 43 T66 HG2 2HG H 0 1 N N N 16.739 -0.653 24.928 3.424 1.218 -3.312 HG2 T66 44 T66 HD1 1HD H 0 1 N N N 15.952 -0.350 27.073 4.651 3.327 -2.638 HD1 T66 45 T66 HD2 2HD H 0 1 N N N 17.527 0.298 27.677 3.670 4.242 -3.779 HD2 T66 46 T66 HE1 1HE H 0 1 N N N 18.426 -2.107 27.193 5.591 1.988 -4.541 HE1 T66 47 T66 HE2 2HE H 0 1 N N N 16.687 -2.581 27.178 4.580 2.899 -5.665 HE2 T66 48 T66 HZ1 1HZ H 0 1 N N N 16.939 -1.056 29.383 5.859 4.925 -4.999 HZ1 T66 49 T66 HZ2 2HZ H 0 1 N N N 18.353 -1.872 29.380 7.096 3.696 -4.886 HZ2 T66 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 T66 "C8'" "C7'" SING N N 1 T66 "C8'" N1 SING N N 2 T66 "C8'" "H8'1" SING N N 3 T66 "C8'" "H8'2" SING N N 4 T66 "C7'" "O7'" DOUB N N 5 T66 "C7'" "N4'" SING N N 6 T66 "C5'" "C'" SING N N 7 T66 "C5'" "N4'" SING N N 8 T66 "C5'" CB SING N N 9 T66 "C5'" "H5'1" SING N N 10 T66 "C'" "O1'" DOUB N N 11 T66 "C'" OXT SING N N 12 T66 OXT HXT SING N N 13 T66 "N4'" "C3'" SING N N 14 T66 "C3'" "C2'" SING N N 15 T66 "C3'" "H3'1" SING N N 16 T66 "C3'" "H3'2" SING N N 17 T66 "C2'" "N1'" SING N N 18 T66 "C2'" "H2'1" SING N N 19 T66 "C2'" "H2'2" SING N N 20 T66 "N1'" "H1'1" SING N N 21 T66 "N1'" "H1'2" SING N N 22 T66 N1 C6 SING N N 23 T66 N1 C2 SING N N 24 T66 C6 C5 DOUB N N 25 T66 C6 H6 SING N N 26 T66 C2 O2 DOUB N N 27 T66 C2 N3 SING N N 28 T66 N3 C4 SING N N 29 T66 N3 HN3 SING N N 30 T66 C4 O4 DOUB N N 31 T66 C4 C5 SING N N 32 T66 C5 C5M SING N N 33 T66 C5M HM51 SING N N 34 T66 C5M HM52 SING N N 35 T66 C5M HM53 SING N N 36 T66 CB CG SING N N 37 T66 CB HB1 SING N N 38 T66 CB HB2 SING N N 39 T66 CG CD SING N N 40 T66 CG HG1 SING N N 41 T66 CG HG2 SING N N 42 T66 CD CE SING N N 43 T66 CD HD1 SING N N 44 T66 CD HD2 SING N N 45 T66 CE NZ SING N N 46 T66 CE HE1 SING N N 47 T66 CE HE2 SING N N 48 T66 NZ HZ1 SING N N 49 T66 NZ HZ2 SING N N 50 # 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 T66 SMILES ACDLabs 10.04 "O=C(N(C(C(=O)O)CCCCN)CCN)CN1C=C(C(=O)NC1=O)C" T66 SMILES_CANONICAL CACTVS 3.341 "CC1=CN(CC(=O)N(CCN)[C@H](CCCCN)C(O)=O)C(=O)NC1=O" T66 SMILES CACTVS 3.341 "CC1=CN(CC(=O)N(CCN)[CH](CCCCN)C(O)=O)C(=O)NC1=O" T66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O" T66 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)C(CCCCN)C(=O)O" T66 InChI InChI 1.03 "InChI=1S/C15H25N5O5/c1-10-8-19(15(25)18-13(10)22)9-12(21)20(7-6-17)11(14(23)24)4-2-3-5-16/h8,11H,2-7,9,16-17H2,1H3,(H,23,24)(H,18,22,25)/t11-/m1/s1" T66 InChIKey InChI 1.03 BJZZFRWPJGBSSZ-LLVKDONJSA-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 T66 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(2-aminoethyl)-N~2~-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-D-lysine" T66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxo-pyrimidin-1-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 T66 "Create component" 2003-02-19 RCSB T66 "Modify descriptor" 2011-06-04 RCSB #