data_CH1
# 
_chem_comp.id                                    CH1 
_chem_comp.name                                  "3'-DEOXY-CYTIDINE-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                     2002-10-24 
_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                     CH1 
_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        1N35 
_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 
CH1 N1     N1   N 0 1 N N N -7.290  89.726 19.059 -4.869 0.429  0.443  N1     CH1 1  
CH1 C2     C2   C 0 1 N N N -7.564  88.365 19.260 -4.537 1.166  -0.632 C2     CH1 2  
CH1 N3     N3   N 0 1 N N N -8.405  87.924 20.212 -5.105 2.349  -0.857 N3     CH1 3  
CH1 C4     C4   C 0 1 N N N -9.041  88.802 21.039 -6.017 2.832  -0.024 C4     CH1 4  
CH1 C5     C5   C 0 1 N N N -8.830  90.184 20.916 -6.384 2.087  1.115  C5     CH1 5  
CH1 C6     C6   C 0 1 N N N -7.943  90.598 19.907 -5.802 0.883  1.328  C6     CH1 6  
CH1 O2     O2   O 0 1 N N N -7.043  87.456 18.571 -3.700 0.744  -1.413 O2     CH1 7  
CH1 N4     N4   N 0 1 N N N -9.862  88.288 21.958 -6.597 4.056  -0.267 N4     CH1 8  
CH1 "C1'"  C1*  C 0 1 N N R -6.328  90.194 17.974 -4.227 -0.869 0.665  "C1'"  CH1 9  
CH1 "C2'"  C2*  C 0 1 N N R -6.959  90.216 16.579 -4.577 -1.844 -0.480 "C2'"  CH1 10 
CH1 "O2'"  O2*  O 0 1 N N N -7.028  88.896 16.072 -5.643 -2.716 -0.096 "O2'"  CH1 11 
CH1 "C3'"  C3*  C 0 1 N N N -6.052  91.120 15.805 -3.273 -2.647 -0.700 "C3'"  CH1 12 
CH1 "C4'"  C4*  C 0 1 N N S -5.363  91.972 16.877 -2.293 -2.063 0.341  "C4'"  CH1 13 
CH1 "O4'"  O4*  O 0 1 N N N -5.889  91.538 18.143 -2.790 -0.734 0.611  "O4'"  CH1 14 
CH1 "C5'"  C5*  C 0 1 N N N -5.687  93.405 16.507 -0.877 -1.995 -0.236 "C5'"  CH1 15 
CH1 "O5'"  O5*  O 0 1 N N N -6.467  94.050 17.489 0.019  -1.493 0.758  "O5'"  CH1 16 
CH1 PA     PA   P 0 1 N N S -7.681  95.119 17.133 1.481  -1.449 0.086  PA     CH1 17 
CH1 O1A    O1A  O 0 1 N N N -7.036  96.501 16.806 1.427  -0.655 -1.162 O1A    CH1 18 
CH1 O2A    O2A  O 0 1 N N N -8.538  95.214 18.414 1.963  -2.948 -0.252 O2A    CH1 19 
CH1 O3A    O3A  O 0 1 N N N -8.484  94.455 15.815 2.522  -0.768 1.109  O3A    CH1 20 
CH1 PB     PB   P 0 1 N N R -8.772  95.357 14.453 3.778  -0.272 0.234  PB     CH1 21 
CH1 O1B    O1B  O 0 1 N N N -9.526  94.400 13.458 3.291  0.410  -0.986 O1B    CH1 22 
CH1 O2B    O2B  O 0 1 N N N -7.419  95.829 13.818 4.676  -1.542 -0.184 O2B    CH1 23 
CH1 O3B    O3B  O 0 1 N N N -9.826  96.613 14.822 4.667  0.752  1.102  O3B    CH1 24 
CH1 PG     PG   P 0 1 N N N -9.918  97.994 13.917 5.554  1.599  0.059  PG     CH1 25 
CH1 O1G    O1G  O 0 1 N N N -8.782  98.493 12.967 4.704  2.034  -1.071 O1G    CH1 26 
CH1 O2G    O2G  O 0 1 N N N -10.988 99.042 14.455 6.165  2.891  0.800  O2G    CH1 27 
CH1 O3G    O3G  O 0 1 N N N -8.927  98.527 15.019 6.754  0.680  -0.495 O3G    CH1 28 
CH1 H5     H5   H 0 1 N N N -9.324  90.893 21.564 -7.126 2.466  1.803  H5     CH1 29 
CH1 H6     H6   H 0 1 N N N -7.763  91.656 19.789 -6.069 0.292  2.191  H6     CH1 30 
CH1 HN41   1HN4 H 0 0 N N N -10.388 88.817 22.624 -6.340 4.568  -1.049 HN41   CH1 31 
CH1 HN42   2HN4 H 0 0 N N N -9.869  87.291 21.876 -7.267 4.404  0.342  HN42   CH1 32 
CH1 "H1'"  H1*  H 0 1 N N N -5.507  89.467 18.064 -4.533 -1.284 1.625  "H1'"  CH1 33 
CH1 "H2'"  H2*  H 0 1 N N N -7.996  90.582 16.541 -4.842 -1.293 -1.382 "H2'"  CH1 34 
CH1 "HO2'" *HO2 H 0 0 N N N -7.043  88.921 15.122 -5.772 -3.337 -0.825 "HO2'" CH1 35 
CH1 "H3'2" 2H3* H 0 0 N N N -6.597  91.732 15.071 -2.894 -2.494 -1.710 "H3'2" CH1 36 
CH1 "H3'"  H3*  H 0 1 N N N -5.319  90.544 15.221 -3.443 -3.707 -0.511 "H3'"  CH1 37 
CH1 "H4'"  H4*  H 0 1 N N N -4.269  91.878 16.944 -2.302 -2.663 1.251  "H4'"  CH1 38 
CH1 "H5'1" 1H5* H 0 0 N N N -6.267  93.389 15.572 -0.561 -2.993 -0.540 "H5'1" CH1 39 
CH1 "H5'2" 2H5* H 0 0 N N N -4.743  93.958 16.392 -0.869 -1.332 -1.101 "H5'2" CH1 40 
CH1 HOA2   2HOA H 0 0 N N N -7.970  95.234 19.175 1.984  -3.429 0.587  HOA2   CH1 41 
CH1 HOB2   2HOB H 0 0 N N N -7.526  95.924 12.879 4.973  -1.956 0.638  HOB2   CH1 42 
CH1 HOG2   2HOG H 0 0 N N N -10.799 99.251 15.362 6.688  3.369  0.142  HOG2   CH1 43 
CH1 HOG3   3HOG H 0 0 N N N -8.062  98.634 14.642 7.282  0.418  0.272  HOG3   CH1 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 
CH1 N1    C2     SING N N 1  
CH1 N1    C6     SING N N 2  
CH1 N1    "C1'"  SING N N 3  
CH1 C2    N3     SING N N 4  
CH1 C2    O2     DOUB N N 5  
CH1 N3    C4     DOUB N N 6  
CH1 C4    C5     SING N N 7  
CH1 C4    N4     SING N N 8  
CH1 C5    C6     DOUB N N 9  
CH1 C5    H5     SING N N 10 
CH1 C6    H6     SING N N 11 
CH1 N4    HN41   SING N N 12 
CH1 N4    HN42   SING N N 13 
CH1 "C1'" "C2'"  SING N N 14 
CH1 "C1'" "O4'"  SING N N 15 
CH1 "C1'" "H1'"  SING N N 16 
CH1 "C2'" "O2'"  SING N N 17 
CH1 "C2'" "C3'"  SING N N 18 
CH1 "C2'" "H2'"  SING N N 19 
CH1 "O2'" "HO2'" SING N N 20 
CH1 "C3'" "C4'"  SING N N 21 
CH1 "C3'" "H3'2" SING N N 22 
CH1 "C3'" "H3'"  SING N N 23 
CH1 "C4'" "O4'"  SING N N 24 
CH1 "C4'" "C5'"  SING N N 25 
CH1 "C4'" "H4'"  SING N N 26 
CH1 "C5'" "O5'"  SING N N 27 
CH1 "C5'" "H5'1" SING N N 28 
CH1 "C5'" "H5'2" SING N N 29 
CH1 "O5'" PA     SING N N 30 
CH1 PA    O1A    DOUB N N 31 
CH1 PA    O2A    SING N N 32 
CH1 PA    O3A    SING N N 33 
CH1 O2A   HOA2   SING N N 34 
CH1 O3A   PB     SING N N 35 
CH1 PB    O1B    DOUB N N 36 
CH1 PB    O2B    SING N N 37 
CH1 PB    O3B    SING N N 38 
CH1 O2B   HOB2   SING N N 39 
CH1 O3B   PG     SING N N 40 
CH1 PG    O1G    DOUB N N 41 
CH1 PG    O2G    SING N N 42 
CH1 PG    O3G    SING N N 43 
CH1 O2G   HOG2   SING N N 44 
CH1 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 
CH1 SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2                                                                                                                                                  
CH1 InChI            InChI                1.02b InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(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 
CH1 InChIKey         InChI                1.02b CHKFLBOLYREYDO-LCKPOGBRDJ                                                                                                                                                                                   
CH1 SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O                                                                                                                             
CH1 SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]2O                                                                                                                                     
CH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O                                                                                                                                 
CH1 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(OC(C1O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=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 
CH1 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-deoxycytidine 5'-(tetrahydrogen triphosphate)
;
CH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" 
# 
