data_CP1
# 
_chem_comp.id                                    CP1 
_chem_comp.name                                  "2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H17 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               DC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        283.284 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CP1 
_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        1QPY 
_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 
CP1 "C8'"  "C8'"  C 0 1 N N N 10.587 2.987 16.849 -0.645 0.831  0.601  "C8'"  CP1 1  
CP1 "C7'"  "C7'"  C 0 1 N N N 9.699  3.836 17.762 0.176  0.088  -0.420 "C7'"  CP1 2  
CP1 "O7'"  "O7'"  O 0 1 N N N 10.130 4.214 18.863 1.155  -0.537 -0.072 "O7'"  CP1 3  
CP1 "C5'"  "C5'"  C 0 1 N N N 7.640  5.024 18.277 -1.287 0.967  -2.157 "C5'"  CP1 4  
CP1 "C'"   "C'"   C 0 1 N N N 6.929  4.287 19.412 -2.554 0.152  -2.200 "C'"   CP1 5  
CP1 "O1'"  "O1'"  O 0 1 N N N 6.478  4.964 20.335 -2.550 -0.990 -1.809 "O1'"  CP1 6  
CP1 OXT    OXT    O 0 1 N Y N 6.868  2.933 19.401 -3.687 0.697  -2.671 OXT    CP1 7  
CP1 "N4'"  "N4'"  N 0 1 N N N 8.457  4.193 17.408 -0.176 0.119  -1.720 "N4'"  CP1 8  
CP1 "C3'"  "C3'"  C 0 1 N N N 7.768  3.825 16.193 0.552  -0.694 -2.696 "C3'"  CP1 9  
CP1 "C2'"  "C2'"  C 0 1 N N N 7.421  5.127 15.443 1.724  0.111  -3.259 "C2'"  CP1 10 
CP1 "N1'"  "N1'"  N 0 1 N N N 8.635  5.794 14.960 2.454  -0.705 -4.238 "N1'"  CP1 11 
CP1 "C1'"  "C1'"  C 0 1 N N N 8.911  7.102 15.646 3.560  0.122  -4.737 "C1'"  CP1 12 
CP1 N1     N1     N 0 1 N N N 11.932 2.812 17.444 -0.133 0.543  1.943  N1     CP1 13 
CP1 C2     C2     C 0 1 N N N 12.082 1.732 18.334 -0.627 -0.497 2.639  C2     CP1 14 
CP1 N3     N3     N 0 1 N N N 13.288 1.526 18.925 -0.175 -0.785 3.858  N3     CP1 15 
CP1 C4     C4     C 0 1 N N N 14.306 2.338 18.668 0.767  -0.043 4.424  C4     CP1 16 
CP1 C5     C5     C 0 1 N N N 14.184 3.439 17.773 1.302  1.057  3.724  C5     CP1 17 
CP1 C6     C6     C 0 1 N N N 12.985 3.638 17.191 0.837  1.333  2.482  C6     CP1 18 
CP1 O2     O2     O 0 1 N N N 11.144 0.976 18.585 -1.495 -1.194 2.141  O2     CP1 19 
CP1 N4     N4     N 0 1 N N N 15.476 2.103 19.262 1.222  -0.347 5.686  N4     CP1 20 
CP1 "H8'1" "1H8'" H 0 0 N N N 10.112 2.008 16.604 -0.581 1.902  0.410  "H8'1" CP1 21 
CP1 "H8'2" "2H8'" H 0 0 N N N 10.642 3.408 15.818 -1.685 0.511  0.533  "H8'2" CP1 22 
CP1 "H5'1" "1H5'" H 0 0 N N N 6.900  5.597 17.671 -1.410 1.794  -1.458 "H5'1" CP1 23 
CP1 "H5'2" "2H5'" H 0 0 N N N 8.250  5.861 18.688 -1.075 1.360  -3.152 "H5'2" CP1 24 
CP1 HXT    HXT    H 0 1 N N N 6.426  2.475 20.106 -4.500 0.174  -2.698 HXT    CP1 25 
CP1 "H3'1" "1H3'" H 0 0 N N N 8.344  3.104 15.567 -0.118 -0.975 -3.508 "H3'1" CP1 26 
CP1 "H3'2" "2H3'" H 0 0 N N N 6.877  3.179 16.376 0.929  -1.594 -2.210 "H3'2" CP1 27 
CP1 "H2'1" "1H2'" H 0 0 N N N 6.695  4.944 14.616 2.395  0.392  -2.447 "H2'1" CP1 28 
CP1 "H2'2" "2H2'" H 0 0 N N N 6.798  5.808 16.068 1.346  1.010  -3.746 "H2'2" CP1 29 
CP1 "H1'"  "H1'"  H 0 1 N N N 8.602  5.916 13.947 1.829  -0.853 -5.016 "H1'"  CP1 30 
CP1 "H1'1" "1H1'" H 0 0 N N N 9.833  7.609 15.278 4.135  -0.442 -5.470 "H1'1" CP1 31 
CP1 "H1'2" "2H1'" H 0 0 N N N 8.030  7.781 15.570 3.159  1.021  -5.204 "H1'2" CP1 32 
CP1 "H1'3" "3H1'" H 0 0 N N N 8.947  6.968 16.752 4.208  0.403  -3.906 "H1'3" CP1 33 
CP1 H5     H5     H 0 1 N N N 15.009 4.130 17.533 2.071  1.669  4.170  H5     CP1 34 
CP1 H6     H6     H 0 1 N N N 12.863 4.488 16.498 1.231  2.171  1.926  H6     CP1 35 
CP1 HN41   1HN4   H 0 0 N N N 16.258 2.727 19.064 0.852  -1.105 6.165  HN41   CP1 36 
CP1 HN42   2HN4   H 0 0 N N N 15.760 1.143 19.064 1.912  0.196  6.097  HN42   CP1 37 
# 
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 
CP1 "C8'" "C7'"  SING N N 1  
CP1 "C8'" N1     SING N N 2  
CP1 "C8'" "H8'1" SING N N 3  
CP1 "C8'" "H8'2" SING N N 4  
CP1 "C7'" "O7'"  DOUB N N 5  
CP1 "C7'" "N4'"  SING N N 6  
CP1 "C5'" "C'"   SING N N 7  
CP1 "C5'" "N4'"  SING N N 8  
CP1 "C5'" "H5'1" SING N N 9  
CP1 "C5'" "H5'2" SING N N 10 
CP1 "C'"  "O1'"  DOUB N N 11 
CP1 "C'"  OXT    SING N N 12 
CP1 OXT   HXT    SING N N 13 
CP1 "N4'" "C3'"  SING N N 14 
CP1 "C3'" "C2'"  SING N N 15 
CP1 "C3'" "H3'1" SING N N 16 
CP1 "C3'" "H3'2" SING N N 17 
CP1 "C2'" "N1'"  SING N N 18 
CP1 "C2'" "H2'1" SING N N 19 
CP1 "C2'" "H2'2" SING N N 20 
CP1 "N1'" "C1'"  SING N N 21 
CP1 "N1'" "H1'"  SING N N 22 
CP1 "C1'" "H1'1" SING N N 23 
CP1 "C1'" "H1'2" SING N N 24 
CP1 "C1'" "H1'3" SING N N 25 
CP1 N1    C2     SING N N 26 
CP1 N1    C6     SING N N 27 
CP1 C2    N3     SING N N 28 
CP1 C2    O2     DOUB N N 29 
CP1 N3    C4     DOUB N N 30 
CP1 C4    C5     SING N N 31 
CP1 C4    N4     SING N N 32 
CP1 C5    C6     DOUB N N 33 
CP1 C5    H5     SING N N 34 
CP1 C6    H6     SING N N 35 
CP1 N4    HN41   SING N N 36 
CP1 N4    HN42   SING N N 37 
# 
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 
CP1 SMILES           ACDLabs              10.04 "O=C1N=C(C=CN1CC(=O)N(CC(=O)O)CCNC)N"                                                                                               
CP1 InChI            InChI                1.02b "InChI=1/C11H17N5O4/c1-13-3-5-15(7-10(18)19)9(17)6-16-4-2-8(12)14-11(16)20/h2,4,13H,3,5-7H2,1H3,(H,18,19)(H2,12,14,20)/f/h18H,12H2" 
CP1 InChIKey         InChI                1.02b SITVQMZVKMJCIJ-OVUJIPENCD                                                                                                           
CP1 SMILES_CANONICAL CACTVS               3.341 "CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N"                                                                                               
CP1 SMILES           CACTVS               3.341 "CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N"                                                                                               
CP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCCN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N"                                                                                               
CP1 SMILES           "OpenEye OEToolkits" 1.5.0 "CNCCN(CC(=O)O)C(=O)CN1C=CC(=NC1=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 
CP1 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[2-(methylamino)ethyl]glycine"         
CP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(4-amino-2-oxo-pyrimidin-1-yl)ethanoyl-(2-methylaminoethyl)amino]ethanoic acid" 
# 
