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                    2009-01-07 
_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 InChI            InChI                1.02b "InChI=1/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/f/h18,23H" 
T66 InChIKey         InChI                1.02b BJZZFRWPJGBSSZ-DBWUMASZDP                                                                                                                                      
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"                                                                                                                 
# 
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" 
# 
