data_DCT
# 
_chem_comp.id                                    DCT 
_chem_comp.name                                  
;2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H16 N3 O12 P3" 
_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                    2011-06-04 
_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                        451.158 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     DCT 
_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        1BPY 
_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 
DCT N1     N1   N 0 1 N N N 7.162  7.704 10.234 0.018  0.584  -5.300 N1     DCT 1  
DCT C2     C2   C 0 1 N N N 7.982  8.132 9.273  0.566  -0.638 -5.179 C2     DCT 2  
DCT N3     N3   N 0 1 N N N 9.294  8.140 9.424  1.626  -0.991 -5.905 N3     DCT 3  
DCT C4     C4   C 0 1 N N N 9.825  7.680 10.544 2.168  -0.143 -6.769 C4     DCT 4  
DCT C5     C5   C 0 1 N N N 9.017  7.157 11.571 1.620  1.147  -6.916 C5     DCT 5  
DCT C6     C6   C 0 1 N N N 7.700  7.166 11.356 0.540  1.489  -6.175 C6     DCT 6  
DCT O2     O2   O 0 1 N N N 7.498  8.562 8.210  0.086  -1.436 -4.392 O2     DCT 7  
DCT N4     N4   N 0 1 N N N 11.150 7.697 10.651 3.263  -0.518 -7.513 N4     DCT 8  
DCT "C1'"  C1*  C 0 1 N N R 5.815  7.559 9.988  -1.146 0.943  -4.488 "C1'"  DCT 9  
DCT "C2'"  C2*  C 0 1 N N N 5.442  6.098 9.755  -2.311 -0.019 -4.787 "C2'"  DCT 10 
DCT "C3'"  C3*  C 0 1 N N N 3.983  6.075 10.091 -2.639 -0.656 -3.415 "C3'"  DCT 11 
DCT "C4'"  C4*  C 0 1 N N S 3.853  7.149 11.202 -2.033 0.372  -2.427 "C4'"  DCT 12 
DCT "O4'"  O4*  O 0 1 N N N 5.053  7.976 11.022 -0.828 0.813  -3.092 "O4'"  DCT 13 
DCT "C5'"  C5*  C 0 1 N N N 3.747  6.584 12.617 -1.701 -0.294 -1.090 "C5'"  DCT 14 
DCT "O5'"  O5*  O 0 1 N N N 5.064  6.292 13.141 -1.145 0.674  -0.199 "O5'"  DCT 15 
DCT PA     PA   P 0 1 N N S 5.334  5.276 14.392 -0.822 -0.092 1.178  PA     DCT 16 
DCT O1A    O1A  O 0 1 N N N 4.183  5.328 15.412 0.143  -1.184 0.920  O1A    DCT 17 
DCT O2A    O2A  O 0 1 N N N 6.688  5.440 14.799 -2.181 -0.709 1.781  O2A    DCT 18 
DCT O3A    O3A  O 0 1 N N N 5.360  3.841 13.666 -0.189 0.944  2.234  O3A    DCT 19 
DCT PB     PB   P 0 1 N N R 4.272  2.742 13.418 0.107  0.115  3.581  PB     DCT 20 
DCT O1B    O1B  O 0 1 N N N 4.415  2.180 11.967 1.058  -0.980 3.286  O1B    DCT 21 
DCT O2B    O2B  O 0 1 N N N 2.937  3.290 13.829 -1.267 -0.505 4.144  O2B    DCT 22 
DCT O3B    O3B  O 0 1 N N N 4.807  1.693 14.410 0.745  1.096  4.687  O3B    DCT 23 
DCT PG     PG   P 0 1 N N N 4.477  1.488 15.955 1.015  0.205  6.000  PG     DCT 24 
DCT O1G    O1G  O 0 1 N N N 3.954  2.777 16.434 1.952  -0.891 5.668  O1G    DCT 25 
DCT O2G    O2G  O 0 1 N N N 3.602  0.301 16.084 1.656  1.128  7.152  O2G    DCT 26 
DCT O3G    O3G  O 0 1 N N N 5.965  1.242 16.383 -0.374 -0.416 6.522  O3G    DCT 27 
DCT H5     H5   H 0 1 N N N 9.405  6.750 12.519 2.050  1.849  -7.615 H5     DCT 28 
DCT H6     H6   H 0 1 N N N 7.042  6.719 12.121 0.100  2.471  -6.272 H6     DCT 29 
DCT HN41   1HN4 H 0 0 N N N 11.559 7.342 11.515 3.640  -1.406 -7.407 HN41   DCT 30 
DCT HN42   2HN4 H 0 0 N N N 11.489 8.644 10.482 3.655  0.102  -8.147 HN42   DCT 31 
DCT "H1'"  H1*  H 0 1 N N N 5.621  8.180 9.082  -1.448 1.968  -4.706 "H1'"  DCT 32 
DCT "H2'"  1H2* H 0 1 N N N 5.695  5.706 8.742  -3.172 0.529  -5.169 "H2'"  DCT 33 
DCT "H2''" 2H2* H 0 0 N N N 6.063  5.361 10.316 -2.000 -0.785 -5.498 "H2''" DCT 34 
DCT "H3'1" 1H3* H 0 0 N N N 3.305  6.227 9.219  -3.716 -0.743 -3.274 "H3'1" DCT 35 
DCT "H3'2" 2H3* H 0 0 N N N 3.588  5.070 10.370 -2.155 -1.627 -3.311 "H3'2" DCT 36 
DCT "H4'"  H4*  H 0 1 N N N 2.900  7.720 11.101 -2.715 1.209  -2.278 "H4'"  DCT 37 
DCT "H5'"  1H5* H 0 1 N N N 3.171  7.258 13.292 -2.611 -0.708 -0.655 "H5'"  DCT 38 
DCT "H5''" 2H5* H 0 0 N N N 3.075  5.694 12.660 -0.980 -1.095 -1.253 "H5''" DCT 39 
DCT HOA2   2HOA H 0 0 N N N 6.845  4.849 15.526 -2.781 0.033  1.934  HOA2   DCT 40 
DCT HOB2   2HOB H 0 0 N N N 2.277  2.623 13.678 -1.857 0.239  4.322  HOB2   DCT 41 
DCT HOG2   2HOG H 0 0 N N N 3.405  0.178 17.005 1.802  0.557  7.919  HOG2   DCT 42 
DCT HOG3   3HOG H 0 0 N N N 5.768  1.119 17.304 -0.955 0.329  6.727  HOG3   DCT 43 
# 
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 
DCT N1    C2     SING N N 1  
DCT N1    C6     SING N N 2  
DCT N1    "C1'"  SING N N 3  
DCT C2    N3     SING N N 4  
DCT C2    O2     DOUB N N 5  
DCT N3    C4     DOUB N N 6  
DCT C4    C5     SING N N 7  
DCT C4    N4     SING N N 8  
DCT C5    C6     DOUB N N 9  
DCT C5    H5     SING N N 10 
DCT C6    H6     SING N N 11 
DCT N4    HN41   SING N N 12 
DCT N4    HN42   SING N N 13 
DCT "C1'" "C2'"  SING N N 14 
DCT "C1'" "O4'"  SING N N 15 
DCT "C1'" "H1'"  SING N N 16 
DCT "C2'" "C3'"  SING N N 17 
DCT "C2'" "H2'"  SING N N 18 
DCT "C2'" "H2''" SING N N 19 
DCT "C3'" "C4'"  SING N N 20 
DCT "C3'" "H3'1" SING N N 21 
DCT "C3'" "H3'2" SING N N 22 
DCT "C4'" "O4'"  SING N N 23 
DCT "C4'" "C5'"  SING N N 24 
DCT "C4'" "H4'"  SING N N 25 
DCT "C5'" "O5'"  SING N N 26 
DCT "C5'" "H5'"  SING N N 27 
DCT "C5'" "H5''" SING N N 28 
DCT "O5'" PA     SING N N 29 
DCT PA    O1A    DOUB N N 30 
DCT PA    O2A    SING N N 31 
DCT PA    O3A    SING N N 32 
DCT O2A   HOA2   SING N N 33 
DCT O3A   PB     SING N N 34 
DCT PB    O1B    DOUB N N 35 
DCT PB    O2B    SING N N 36 
DCT PB    O3B    SING N N 37 
DCT O2B   HOB2   SING N N 38 
DCT O3B   PG     SING N N 39 
DCT PG    O1G    DOUB N N 40 
DCT PG    O2G    SING N N 41 
DCT PG    O3G    SING N N 42 
DCT O2G   HOG2   SING N N 43 
DCT O3G   HOG3   SING N N 44 
# 
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 
DCT SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2"                                                                                                     
DCT SMILES           CACTVS               3.341 "NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2"                                                                                                            
DCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H](O[C@@H]1CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N"                                                                                                          
DCT SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N"                                                                                                                          
DCT InChI            InChI                1.03  "InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1" 
DCT InChIKey         InChI                1.03  ARLKCWCREKRROD-POYBYMJQSA-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 
DCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DCT "Create component"  1999-07-08 RCSB 
DCT "Modify descriptor" 2011-06-04 RCSB 
# 
