data_DCP
# 
_chem_comp.id                                    DCP 
_chem_comp.name                                  "2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N3 O13 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        467.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCP 
_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        5KTQ 
_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 
DCP N1     N1   N 0 1 N N N 43.523 27.326 21.115 0.303  0.627  -5.169 N1     DCP 1  
DCP C2     C2   C 0 1 N N N 42.479 27.846 20.303 0.794  -0.618 -5.038 C2     DCP 2  
DCP N3     N3   N 0 1 N N N 42.001 27.074 19.283 1.857  -1.015 -5.735 N3     DCP 3  
DCP C4     C4   C 0 1 N N N 42.470 25.834 19.073 2.460  -0.189 -6.579 C4     DCP 4  
DCP C5     C5   C 0 1 N N N 43.548 25.304 19.872 1.974  1.124  -6.736 C5     DCP 5  
DCP C6     C6   C 0 1 N N N 44.025 26.079 20.873 0.889  1.511  -6.025 C6     DCP 6  
DCP O2     O2   O 0 1 N N N 41.977 28.958 20.467 0.257  -1.397 -4.267 O2     DCP 7  
DCP N4     N4   N 0 1 N N N 41.939 25.080 18.103 3.558  -0.610 -7.293 N4     DCP 8  
DCP "C1'"  C1*  C 0 1 N N R 44.060 28.018 22.332 -0.867 1.034  -4.389 "C1'"  DCP 9  
DCP "C2'"  C2*  C 0 1 N N N 44.187 29.561 22.360 -2.064 0.124  -4.725 "C2'"  DCP 10 
DCP "C3'"  C3*  C 0 1 N N S 43.939 29.909 23.837 -2.458 -0.501 -3.365 "C3'"  DCP 11 
DCP "C4'"  C4*  C 0 1 N N R 43.988 28.529 24.477 -1.837 0.497  -2.356 "C4'"  DCP 12 
DCP "O4'"  O4*  O 0 1 N N N 43.365 27.653 23.531 -0.595 0.887  -2.985 "O4'"  DCP 13 
DCP "O3'"  O3*  O 0 1 N N N 44.927 30.799 24.404 -3.879 -0.554 -3.221 "O3'"  DCP 14 
DCP "C5'"  C5*  C 0 1 N N N 43.336 28.459 25.848 -1.573 -0.187 -1.013 "C5'"  DCP 15 
DCP "O5'"  O5*  O 0 1 N N N 43.148 27.105 26.258 -1.000 0.753  -0.103 "O5'"  DCP 16 
DCP PA     PA   P 0 1 N N R 44.282 25.926 26.202 -0.750 -0.030 1.280  PA     DCP 17 
DCP O1A    O1A  O 0 1 N N N 44.252 25.271 24.864 -2.039 -0.543 1.796  O1A    DCP 18 
DCP O2A    O2A  O 0 1 N N N 45.586 26.418 26.729 0.254  -1.262 1.025  O2A    DCP 19 
DCP O3A    O3A  O 0 1 N N N 43.606 24.912 27.241 -0.103 0.975  2.358  O3A    DCP 20 
DCP PB     PB   P 0 1 N N S 43.713 24.966 28.862 0.118  0.129  3.709  PB     DCP 21 
DCP O1B    O1B  O 0 1 N N N 44.267 26.271 29.346 -1.183 -0.386 4.188  O1B    DCP 22 
DCP O2B    O2B  O 0 1 N N N 42.423 24.441 29.388 1.109  -1.104 3.413  O2B    DCP 23 
DCP O3B    O3B  O 0 1 N N N 44.877 23.842 28.945 0.766  1.079  4.836  O3B    DCP 24 
DCP PG     PG   P 0 1 N N N 45.013 22.576 29.922 0.960  0.173  6.153  PG     DCP 25 
DCP O1G    O1G  O 0 1 N N N 46.222 22.944 30.715 1.857  -0.961 5.843  O1G    DCP 26 
DCP O2G    O2G  O 0 1 N N N 43.755 22.479 30.716 1.608  1.064  7.327  O2G    DCP 27 
DCP O3G    O3G  O 0 1 N N N 45.215 21.481 28.941 -0.470 -0.388 6.633  O3G    DCP 28 
DCP H5     H5   H 0 1 N N N 44.004 24.311 19.718 2.454  1.809  -7.420 H5     DCP 29 
DCP H6     H6   H 0 1 N N N 44.839 25.686 21.504 0.494  2.511  -6.131 H6     DCP 30 
DCP HN41   1HN4 H 0 0 N N N 42.295 24.137 17.943 3.893  -1.513 -7.180 HN41   DCP 31 
DCP HN42   2HN4 H 0 0 N N N 41.987 25.598 17.225 3.995  -0.005 -7.913 HN42   DCP 32 
DCP "H1'"  H1*  H 0 1 N N N 45.104 27.633 22.272 -1.118 2.072  -4.611 "H1'"  DCP 33 
DCP "H2'1" 1H2* H 0 0 N N N 45.144 29.954 21.945 -2.889 0.711  -5.128 "H2'1" DCP 34 
DCP "H2'2" 2H2* H 0 0 N N N 43.522 30.093 21.640 -1.767 -0.652 -5.430 "H2'2" DCP 35 
DCP "H3'"  H3*  H 0 1 N N N 42.988 30.469 23.997 -2.020 -1.493 -3.251 "H3'"  DCP 36 
DCP "H4'"  H4*  H 0 1 N N N 45.043 28.236 24.687 -2.486 1.362  -2.223 "H4'"  DCP 37 
DCP "HO3'" *HO3 H 0 0 N N N 44.773 31.014 25.316 -4.211 -1.118 -3.933 "HO3'" DCP 38 
DCP "H5'1" 1H5* H 0 0 N N N 43.909 29.041 26.605 -2.511 -0.562 -0.606 "H5'1" DCP 39 
DCP "H5'2" 2H5* H 0 0 N N N 42.381 29.033 25.878 -0.882 -1.018 -1.159 "H5'2" DCP 40 
DCP HOA2   2HOA H 0 0 N N N 46.244 25.733 26.696 1.079  -0.885 0.690  HOA2   DCP 41 
DCP HOB2   2HOB H 0 0 N N N 42.485 24.472 30.335 1.943  -0.725 3.105  HOB2   DCP 42 
DCP HOG2   2HOG H 0 0 N N N 43.835 21.729 31.294 1.706  0.486  8.095  HOG2   DCP 43 
DCP HOG3   3HOG H 0 0 N N N 45.295 20.731 29.519 -1.023 0.381  6.824  HOG3   DCP 44 
# 
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 
DCP N1    C2     SING N N 1  
DCP N1    C6     SING N N 2  
DCP N1    "C1'"  SING N N 3  
DCP C2    N3     SING N N 4  
DCP C2    O2     DOUB N N 5  
DCP N3    C4     DOUB N N 6  
DCP C4    C5     SING N N 7  
DCP C4    N4     SING N N 8  
DCP C5    C6     DOUB N N 9  
DCP C5    H5     SING N N 10 
DCP C6    H6     SING N N 11 
DCP N4    HN41   SING N N 12 
DCP N4    HN42   SING N N 13 
DCP "C1'" "C2'"  SING N N 14 
DCP "C1'" "O4'"  SING N N 15 
DCP "C1'" "H1'"  SING N N 16 
DCP "C2'" "C3'"  SING N N 17 
DCP "C2'" "H2'1" SING N N 18 
DCP "C2'" "H2'2" SING N N 19 
DCP "C3'" "C4'"  SING N N 20 
DCP "C3'" "O3'"  SING N N 21 
DCP "C3'" "H3'"  SING N N 22 
DCP "C4'" "O4'"  SING N N 23 
DCP "C4'" "C5'"  SING N N 24 
DCP "C4'" "H4'"  SING N N 25 
DCP "O3'" "HO3'" SING N N 26 
DCP "C5'" "O5'"  SING N N 27 
DCP "C5'" "H5'1" SING N N 28 
DCP "C5'" "H5'2" SING N N 29 
DCP "O5'" PA     SING N N 30 
DCP PA    O1A    DOUB N N 31 
DCP PA    O2A    SING N N 32 
DCP PA    O3A    SING N N 33 
DCP O2A   HOA2   SING N N 34 
DCP O3A   PB     SING N N 35 
DCP PB    O1B    DOUB N N 36 
DCP PB    O2B    SING N N 37 
DCP PB    O3B    SING N N 38 
DCP O2B   HOB2   SING N N 39 
DCP O3B   PG     SING N N 40 
DCP PG    O1G    DOUB N N 41 
DCP PG    O2G    SING N N 42 
DCP PG    O3G    SING N N 43 
DCP O2G   HOG2   SING N N 44 
DCP O3G   HOG3   SING N N 45 
# 
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 
DCP SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O                                                                                                                                                    
DCP InChI            InChI                1.02b InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16,18,20H,10H2 
DCP InChIKey         InChI                1.02b RGWHQCVHVJXOKC-LCKPOGBRDR                                                                                                                                                                                   
DCP SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2                                                                                                                             
DCP SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2                                                                                                                                   
DCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O                                                                                                                               
DCP SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)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 
DCP "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
;
DCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" 
# 
