data_CPN
# 
_chem_comp.id                                    CPN 
_chem_comp.name                                  2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H16 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               DC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        270.265 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CPN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PNN 
_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 
CPN "C8'"  "C8'"  C 0 1 N N N 19.240 48.049 29.263 0.273  0.567  0.777  "C8'"  CPN 1  
CPN "C7'"  "C7'"  C 0 1 N N N 19.467 49.557 28.953 -0.613 -0.341 -0.036 "C7'"  CPN 2  
CPN "O7'"  "O7'"  O 0 1 N N N 18.535 50.244 28.515 -0.121 -1.125 -0.820 "O7'"  CPN 3  
CPN "C5'"  "C5'"  C 0 1 N N N 20.871 51.535 28.774 -2.551 0.741  0.967  "C5'"  CPN 4  
CPN "C'"   "C'"   C 0 1 N N N 20.792 51.567 27.229 -2.837 1.976  0.153  "C'"   CPN 5  
CPN "O1'"  "O1'"  O 0 1 N N N 20.983 52.633 26.623 -2.568 2.000  -1.025 "O1'"  CPN 6  
CPN OXT    OXT    O 0 1 N N N 21.196 50.513 26.673 -3.392 3.051  0.736  OXT    CPN 7  
CPN "N4'"  "N4'"  N 0 1 N N N 20.677 50.121 29.158 -1.951 -0.283 0.108  "N4'"  CPN 8  
CPN "C3'"  "C3'"  C 0 1 N N N 21.844 49.403 29.673 -2.807 -1.242 -0.596 "C3'"  CPN 9  
CPN "C2'"  "C2'"  C 0 1 N N N 22.303 50.028 31.009 -2.921 -2.524 0.231  "C2'"  CPN 10 
CPN "N1'"  "N1'"  N 1 1 N N N 21.283 49.882 32.046 -3.875 -3.438 -0.413 "N1'"  CPN 11 
CPN N1     N1     N 0 1 N N N 17.943 47.665 28.643 1.677  0.233  0.525  N1     CPN 12 
CPN C2     C2     C 0 1 N N N 17.932 46.946 27.450 2.343  0.846  -0.472 C2     CPN 13 
CPN N3     N3     N 0 1 N N N 16.755 46.574 26.903 3.619  0.562  -0.723 N3     CPN 14 
CPN C4     C4     C 0 1 N N N 15.652 47.018 27.425 4.269  -0.336 0.006  C4     CPN 15 
CPN C5     C5     C 0 1 N N N 15.579 47.729 28.628 3.599  -1.000 1.054  C5     CPN 16 
CPN C6     C6     C 0 1 N N N 16.758 48.043 29.213 2.303  -0.697 1.300  C6     CPN 17 
CPN O2     O2     O 0 1 N N N 18.983 46.634 26.901 1.767  1.676  -1.156 O2     CPN 18 
CPN N4     N4     N 0 1 N N N 14.586 46.672 26.791 5.588  -0.622 -0.263 N4     CPN 19 
CPN "H8'1" "1H8'" H 0 0 N N N 19.216 47.909 30.345 0.053  0.436  1.836  "H8'1" CPN 20 
CPN "H8'2" "2H8'" H 0 0 N N N 20.051 47.448 28.854 0.090  1.603  0.493  "H8'2" CPN 21 
CPN "H5'1" "1H5'" H 0 0 N N N 20.125 52.207 29.193 -3.481 0.361  1.390  "H5'1" CPN 22 
CPN "H5'2" "2H5'" H 0 0 N N N 21.873 51.902 29.001 -1.861 0.989  1.773  "H5'2" CPN 23 
CPN HXT    HXT    H 0 1 N N N 21.147 50.532 25.724 -3.575 3.844  0.213  HXT    CPN 24 
CPN "H3'1" "1H3'" H 0 0 N N N 22.643 49.435 28.934 -3.798 -0.810 -0.736 "H3'1" CPN 25 
CPN "H3'2" "2H3'" H 0 0 N N N 21.638 48.356 29.873 -2.370 -1.473 -1.567 "H3'2" CPN 26 
CPN "H2'1" "1H2'" H 0 0 N N N 22.552 51.083 30.876 -1.944 -3.004 0.294  "H2'1" CPN 27 
CPN "H2'2" "2H2'" H 0 0 N N N 23.210 49.516 31.339 -3.272 -2.280 1.234  "H2'2" CPN 28 
CPN "H1'1" "1H1'" H 0 0 N N N 21.212 49.014 32.538 -3.950 -4.284 0.132  "H1'1" CPN 29 
CPN "H1'2" "2H1'" H 0 0 N N N 20.386 50.263 31.744 -4.779 -2.994 -0.471 "H1'2" CPN 30 
CPN "H1'3" "3H1'" H 0 0 N N N 21.008 48.906 32.164 -3.550 -3.664 -1.341 "H1'3" CPN 31 
CPN H5     H5     H 0 1 N N N 14.636 47.946 29.109 4.114  -1.734 1.656  H5     CPN 32 
CPN H6     H6     H 0 1 N N N 16.755 48.637 30.120 1.769  -1.189 2.099  H6     CPN 33 
CPN HN41   1HN4   H 0 0 N N N 13.761 46.558 27.340 6.045  -0.166 -0.987 HN41   CPN 34 
CPN HN42   2HN4   H 0 0 N N N 14.816 46.088 26.004 6.062  -1.276 0.274  HN42   CPN 35 
# 
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 
CPN "C8'" "C7'"  SING N N 1  
CPN "C8'" N1     SING N N 2  
CPN "C8'" "H8'1" SING N N 3  
CPN "C8'" "H8'2" SING N N 4  
CPN "C7'" "O7'"  DOUB N N 5  
CPN "C7'" "N4'"  SING N N 6  
CPN "C5'" "C'"   SING N N 7  
CPN "C5'" "N4'"  SING N N 8  
CPN "C5'" "H5'1" SING N N 9  
CPN "C5'" "H5'2" SING N N 10 
CPN "C'"  "O1'"  DOUB N N 11 
CPN "C'"  OXT    SING N N 12 
CPN OXT   HXT    SING N N 13 
CPN "N4'" "C3'"  SING N N 14 
CPN "C3'" "C2'"  SING N N 15 
CPN "C3'" "H3'1" SING N N 16 
CPN "C3'" "H3'2" SING N N 17 
CPN "C2'" "N1'"  SING N N 18 
CPN "C2'" "H2'1" SING N N 19 
CPN "C2'" "H2'2" SING N N 20 
CPN "N1'" "H1'1" SING N N 21 
CPN "N1'" "H1'2" SING N N 22 
CPN "N1'" "H1'3" SING N N 23 
CPN N1    C2     SING N N 24 
CPN N1    C6     SING N N 25 
CPN C2    N3     SING N N 26 
CPN C2    O2     DOUB N N 27 
CPN N3    C4     DOUB N N 28 
CPN C4    C5     SING N N 29 
CPN C4    N4     SING N N 30 
CPN C5    C6     DOUB N N 31 
CPN C5    H5     SING N N 32 
CPN C6    H6     SING N N 33 
CPN N4    HN41   SING N N 34 
CPN N4    HN42   SING N N 35 
# 
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 
CPN SMILES           ACDLabs              10.04 "O=C1N=C(C=CN1CC(=O)N(CC(=O)O)CC[NH3+])N"                                                                                                         
CPN InChI            InChI                1.02b "InChI=1/C10H15N5O4/c11-2-4-14(6-9(17)18)8(16)5-15-3-1-7(12)13-10(15)19/h1,3H,2,4-6,11H2,(H,17,18)(H2,12,13,19)/p+1/fC10H16N5O4/h11,17H,12H2/q+1" 
CPN InChIKey         InChI                1.02b MFPUAOSBORLXTD-XMQFAFLVCA                                                                                                                         
CPN SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=O)N(CC(=O)N(CC[NH3+])CC(O)=O)C=C1"                                                                                                       
CPN SMILES           CACTVS               3.341 "NC1=NC(=O)N(CC(=O)N(CC[NH3+])CC(O)=O)C=C1"                                                                                                       
CPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CC(=O)N(CC[NH3+])CC(=O)O"                                                                                                       
CPN SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CC(=O)N(CC[NH3+])CC(=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 
CPN "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl](carboxymethyl)amino}ethanaminium" 
CPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(4-amino-2-oxo-pyrimidin-1-yl)ethanoyl-(carboxymethyl)amino]ethylazanium" 
# 
