data_C66
# 
_chem_comp.id                                    C66 
_chem_comp.name                                  2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H24 N6 O4" 
_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                        340.378 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     C66 
_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 
C66 "C8'"  "C8'"  C 0 1 N N N 15.719 5.772 22.902 2.663  -1.426 -0.504 "C8'"  C66 1  
C66 "C7'"  "C7'"  C 0 1 N N N 16.578 6.291 24.082 2.182  -0.008 -0.756 "C7'"  C66 2  
C66 "O7'"  "O7'"  O 0 1 N N N 16.034 6.626 25.138 2.484  0.908  0.014  "O7'"  C66 3  
C66 "C5'"  "C5'"  C 0 1 N N R 18.722 6.911 25.185 0.859  1.484  -2.252 "C5'"  C66 4  
C66 "C'"   "C'"   C 0 1 N N N 18.930 8.426 25.189 -0.087 1.884  -1.136 "C'"   C66 5  
C66 "O1'"  "O1'"  O 0 1 N N N 19.538 8.974 26.126 -0.660 1.107  -0.383 "O1'"  C66 6  
C66 OXT    OXT    O 0 1 N Y N ?      ?     ?      -0.276 3.229  -1.090 OXT    C66 7  
C66 "N4'"  "N4'"  N 0 1 N N N 17.929 6.393 23.983 1.383  0.189  -1.898 "N4'"  C66 8  
C66 "C3'"  "C3'"  C 0 1 N N N 18.659 6.057 22.739 1.032  -0.912 -2.804 "C3'"  C66 9  
C66 "C2'"  "C2'"  C 0 1 N N N 19.570 4.869 22.723 -0.260 -1.598 -2.392 "C2'"  C66 10 
C66 "N1'"  "N1'"  N 0 1 N N N 18.803 3.602 22.756 -0.596 -2.691 -3.265 "N1'"  C66 11 
C66 N1     N1     N 0 1 N N N 14.318 5.791 23.350 3.432  -1.475 0.706  N1     C66 12 
C66 C2     C2     C 0 1 N N N 13.559 6.913 23.089 4.837  -1.273 0.715  C2     C66 13 
C66 N3     N3     N 0 1 N N N 12.260 6.967 23.477 5.514  -1.336 1.920  N3     C66 14 
C66 C4     C4     C 0 1 N N N 11.765 5.909 24.118 4.882  -1.576 3.039  C4     C66 15 
C66 C5     C5     C 0 1 N N N 12.479 4.725 24.433 3.412  -1.793 3.072  C5     C66 16 
C66 C6     C6     C 0 1 N N N 13.769 4.712 24.021 2.778  -1.730 1.903  C6     C66 17 
C66 O2     O2     O 0 1 N N N 14.043 7.886 22.498 5.449  -1.046 -0.330 O2     C66 18 
C66 N4     N4     N 0 1 N N N 10.522 6.047 24.455 5.574  -1.634 4.226  N4     C66 19 
C66 CB     CB     C 0 1 N N N 18.366 6.374 26.606 1.959  2.534  -2.413 CB     C66 20 
C66 CG     CG     C 0 1 N N N 18.073 4.876 26.747 2.998  2.211  -3.494 CG     C66 21 
C66 CD     CD     C 0 1 N N N 17.454 4.557 28.115 4.115  3.257  -3.592 CD     C66 22 
C66 CE     CE     C 0 1 N N N 18.028 3.254 28.683 5.115  2.960  -4.711 CE     C66 23 
C66 NZ     NZ     N 0 1 N N N 17.631 3.031 30.104 6.144  3.988  -4.809 NZ     C66 24 
C66 "H8'1" "1H8'" H 0 0 N N N 16.024 4.755 22.613 1.812  -2.100 -0.382 "H8'1" C66 25 
C66 "H8'2" "2H8'" H 0 0 N N N 15.847 6.420 22.022 3.310  -1.759 -1.320 "H8'2" C66 26 
C66 "H5'1" "1H5'" H 0 0 N N N 19.687 6.424 24.983 0.284  1.340  -3.171 "H5'1" C66 27 
C66 HXT    HXT    H 0 1 N Y N 0.129  0.941 0.003  -0.908 3.540  -0.408 HXT    C66 28 
C66 "H3'1" "1H3'" H 0 0 N N N 19.333 6.913 22.586 1.863  -1.624 -2.781 "H3'1" C66 29 
C66 "H3'2" "2H3'" H 0 0 N N N 17.893 5.870 21.972 0.958  -0.497 -3.814 "H3'2" C66 30 
C66 "H2'1" "1H2'" H 0 0 N N N 20.212 4.911 23.615 -1.103 -0.901 -2.401 "H2'1" C66 31 
C66 "H2'2" "2H2'" H 0 0 N N N 20.173 4.896 21.804 -0.161 -2.012 -1.383 "H2'2" C66 32 
C66 "H1'1" "1H1'" H 0 0 N N N 18.237 3.577 23.580 -0.739 -3.607 -2.872 "H1'1" C66 33 
C66 "H1'2" "2H1'" H 0 0 N N N 19.437 2.828 22.763 -0.486 -2.576 -4.260 "H1'2" C66 34 
C66 H5     H5     H 0 1 N N N 12.029 3.897 24.961 2.907  -1.991 4.008  H5     C66 35 
C66 H6     H6     H 0 1 N N N 14.380 3.844 24.220 1.706  -1.876 1.836  H6     C66 36 
C66 HN41   1HN4   H 0 0 N N N 9.985  5.359 24.943 5.887  -0.782 4.625  HN41   C66 37 
C66 HN42   2HN4   H 0 0 N N N 10.174 6.937 24.160 5.731  -2.525 4.631  HN42   C66 38 
C66 HB1    1HB    H 0 1 N N N 17.422 6.874 26.870 1.504  3.503  -2.657 HB1    C66 39 
C66 HB2    2HB    H 0 1 N N N 19.227 6.593 27.254 2.475  2.676  -1.455 HB2    C66 40 
C66 HG1    1HG    H 0 1 N N N 19.021 4.325 26.656 2.477  2.156  -4.458 HG1    C66 41 
C66 HG2    2HG    H 0 1 N N N 17.368 4.575 25.958 3.424  1.218  -3.312 HG2    C66 42 
C66 HD1    1HD    H 0 1 N N N 16.367 4.440 27.992 4.651  3.327  -2.638 HD1    C66 43 
C66 HD2    2HD    H 0 1 N N N 17.677 5.380 28.810 3.670  4.242  -3.779 HD2    C66 44 
C66 HE1    1HE    H 0 1 N N N 19.125 3.324 28.646 5.591  1.988  -4.541 HE1    C66 45 
C66 HE2    2HE    H 0 1 N N N 17.653 2.414 28.079 4.580  2.899  -5.665 HE2    C66 46 
C66 HZ1    1HZ    H 0 1 N N N 17.055 3.789 30.412 5.859  4.925  -4.999 HZ1    C66 47 
C66 HZ2    2HZ    H 0 1 N N N 18.450 2.981 30.676 7.096  3.696  -4.886 HZ2    C66 48 
# 
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 
C66 "C8'" "C7'"  SING N N 1  
C66 "C8'" N1     SING N N 2  
C66 "C8'" "H8'1" SING N N 3  
C66 "C8'" "H8'2" SING N N 4  
C66 "C7'" "O7'"  DOUB N N 5  
C66 "C7'" "N4'"  SING N N 6  
C66 "C5'" "C'"   SING N N 7  
C66 "C5'" "N4'"  SING N N 8  
C66 "C5'" CB     SING N N 9  
C66 "C5'" "H5'1" SING N N 10 
C66 "C'"  "O1'"  DOUB N N 11 
C66 "C'"  OXT    SING N N 12 
C66 OXT   HXT    SING N N 13 
C66 "N4'" "C3'"  SING N N 14 
C66 "C3'" "C2'"  SING N N 15 
C66 "C3'" "H3'1" SING N N 16 
C66 "C3'" "H3'2" SING N N 17 
C66 "C2'" "N1'"  SING N N 18 
C66 "C2'" "H2'1" SING N N 19 
C66 "C2'" "H2'2" SING N N 20 
C66 "N1'" "H1'1" SING N N 21 
C66 "N1'" "H1'2" SING N N 22 
C66 N1    C2     SING N N 23 
C66 N1    C6     SING N N 24 
C66 C2    N3     SING N N 25 
C66 C2    O2     DOUB N N 26 
C66 N3    C4     DOUB N N 27 
C66 C4    C5     SING N N 28 
C66 C4    N4     SING N N 29 
C66 C5    C6     DOUB N N 30 
C66 C5    H5     SING N N 31 
C66 C6    H6     SING N N 32 
C66 N4    HN41   SING N N 33 
C66 N4    HN42   SING N N 34 
C66 CB    CG     SING N N 35 
C66 CB    HB1    SING N N 36 
C66 CB    HB2    SING N N 37 
C66 CG    CD     SING N N 38 
C66 CG    HG1    SING N N 39 
C66 CG    HG2    SING N N 40 
C66 CD    CE     SING N N 41 
C66 CD    HD1    SING N N 42 
C66 CD    HD2    SING N N 43 
C66 CE    NZ     SING N N 44 
C66 CE    HE1    SING N N 45 
C66 CE    HE2    SING N N 46 
C66 NZ    HZ1    SING N N 47 
C66 NZ    HZ2    SING N N 48 
# 
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 
C66 SMILES           ACDLabs              10.04 "O=C1N=C(C=CN1CC(=O)N(C(C(=O)O)CCCCN)CCN)N"                                                                                                                        
C66 InChI            InChI                1.02b "InChI=1/C14H24N6O4/c15-5-2-1-3-10(13(22)23)20(8-6-16)12(21)9-19-7-4-11(17)18-14(19)24/h4,7,10H,1-3,5-6,8-9,15-16H2,(H,22,23)(H2,17,18,24)/t10-/m1/s1/f/h22H,17H2" 
C66 InChIKey         InChI                1.02b VSVRCXCSVDYVFE-OIHUVRETDC                                                                                                                                          
C66 SMILES_CANONICAL CACTVS               3.341 "NCCCC[C@@H](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O"                                                                                                                   
C66 SMILES           CACTVS               3.341 "NCCCC[CH](N(CCN)C(=O)CN1C=CC(=NC1=O)N)C(O)=O"                                                                                                                     
C66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O"                                                                                                                  
C66 SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)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 
C66 "SYSTEMATIC NAME" ACDLabs              10.04 "N~2~-(2-aminoethyl)-N~2~-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-D-lysine"                
C66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-6-amino-2-[2-aminoethyl-[2-(4-amino-2-oxo-pyrimidin-1-yl)ethanoyl]amino]hexanoic acid" 
# 
