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                    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                        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 InChI            InChI                1.02b "InChI=1/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/f/h25H,18H2" 
A66 InChIKey         InChI                1.02b PQFIWSOJMDUDKF-AGKZUIAXDQ                                                                                                                                         
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"                                                                                                                  
# 
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" 
# 
