data_0KX
# 
_chem_comp.id                                    0KX 
_chem_comp.name                                  "2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H17 N4 O12 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-06 
_chem_comp.pdbx_modified_date                    2012-05-04 
_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                        466.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0KX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4DL2 
_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 
0KX PG    PG    P 0 1 N N N 54.987 2.589  7.209 5.387  1.955  -0.387 PG    0KX 1  
0KX O1G   O1G   O 0 1 N N N 54.705 1.700  8.382 6.000  1.561  -1.823 O1G   0KX 2  
0KX O2G   O2G   O 0 1 N N N 54.845 1.780  5.983 6.322  1.533  0.680  O2G   0KX 3  
0KX O3G   O3G   O 0 1 N N N 56.356 3.058  7.312 5.173  3.549  -0.314 O3G   0KX 4  
0KX PB    PB    P 0 1 N N N 52.843 4.118  6.233 3.542  -0.277 0.244  PB    0KX 5  
0KX O1B   O1B   O 0 1 N N N 52.211 5.423  6.660 4.144  -1.335 -0.810 O1B   0KX 6  
0KX O2B   O2B   O 0 1 N N N 53.325 4.307  4.871 4.070  -0.572 1.595  O2B   0KX 7  
0KX O3B   O3B   O 0 1 N N N 54.033 3.832  7.233 3.973  1.213  -0.186 O3B   0KX 8  
0KX PA    PA    P 0 1 N N N 51.341 2.051  4.940 1.371  -1.940 0.706  PA    0KX 9  
0KX O1A   O1A   O 0 1 N N N 52.715 1.761  4.122 1.906  -2.926 -0.259 O1A   0KX 10 
0KX O2A   O2A   O 0 1 N N N 50.789 0.631  5.310 1.926  -2.276 2.180  O2A   0KX 11 
0KX N3A   N3A   N 0 1 N N N 51.708 2.890  6.363 1.864  -0.394 0.260  N3A   0KX 12 
0KX "O5'" "O5'" O 0 1 N N N 50.357 2.885  4.008 -0.238 -2.011 0.709  "O5'" 0KX 13 
0KX "C5'" "C5'" C 0 1 N N N 50.810 3.931  3.182 -1.016 -2.072 -0.487 "C5'" 0KX 14 
0KX "C4'" "C4'" C 0 1 N N R 49.955 5.079  3.129 -2.502 -2.129 -0.126 "C4'" 0KX 15 
0KX "O4'" "O4'" O 0 1 N N N 48.630 4.631  2.742 -2.935 -0.865 0.422  "O4'" 0KX 16 
0KX "C3'" "C3'" C 0 1 N N S 49.803 5.596  4.494 -3.358 -2.322 -1.398 "C3'" 0KX 17 
0KX "O3'" "O3'" O 0 1 N N N 50.704 6.549  4.749 -3.715 -3.696 -1.558 "O3'" 0KX 18 
0KX "C2'" "C2'" C 0 1 N N N 48.437 6.133  4.527 -4.615 -1.462 -1.139 "C2'" 0KX 19 
0KX "C1'" "C1'" C 0 1 N N R 47.687 5.280  3.566 -4.370 -0.852 0.259  "C1'" 0KX 20 
0KX N1    N1    N 0 1 N N N 46.849 4.382  4.318 -4.877 0.522  0.312  N1    0KX 21 
0KX C2    C2    C 0 1 N N N 45.557 4.671  4.546 -4.356 1.459  -0.502 C2    0KX 22 
0KX N3    N3    N 0 1 N N N 44.769 3.840  5.230 -4.797 2.715  -0.475 N3    0KX 23 
0KX C4    C4    C 0 1 N N N 45.244 2.679  5.722 -5.765 3.076  0.358  C4    0KX 24 
0KX C5    C5    C 0 1 N N N 46.574 2.362  5.497 -6.332 2.118  1.223  C5    0KX 25 
0KX C6    C6    C 0 1 N N N 47.377 3.242  4.778 -5.877 0.843  1.180  C6    0KX 26 
0KX O2    O2    O 0 1 N N N 45.105 5.657  4.133 -3.464 1.153  -1.276 O2    0KX 27 
0KX N4    N4    N 0 1 N N N 44.432 1.819  6.439 -6.212 4.376  0.377  N4    0KX 28 
0KX H1    H1    H 0 1 N N N 54.500 0.825  8.075 5.440  1.809  -2.571 H1    0KX 29 
0KX H2    H2    H 0 1 N N N 56.856 2.741  6.569 5.986  4.061  -0.428 H2    0KX 30 
0KX H3    H3    H 0 1 N N N 52.274 6.053  5.952 3.840  -1.201 -1.718 H3    0KX 31 
0KX H4    H4    H 0 1 N N N 51.377 -0.035 4.974 1.615  -1.669 2.865  H4    0KX 32 
0KX H5    H5    H 0 1 N N N 50.860 3.295  6.705 1.474  -0.134 -0.634 H5    0KX 33 
0KX H6    H6    H 0 1 N N N 50.915 3.537  2.160 -0.823 -1.186 -1.092 H6    0KX 34 
0KX H7    H7    H 0 1 N N N 51.794 4.256  3.552 -0.745 -2.964 -1.052 H7    0KX 35 
0KX H8    H8    H 0 1 N N N 50.341 5.850  2.446 -2.689 -2.936 0.582  H8    0KX 36 
0KX H9    H9    H 0 1 N N N 49.885 4.765  5.210 -2.822 -1.960 -2.277 H9    0KX 37 
0KX H10   H10   H 0 1 N N N 50.586 6.868  5.636 -4.253 -3.874 -2.342 H10   0KX 38 
0KX H11   H11   H 0 1 N N N 48.424 7.185  4.207 -4.701 -0.676 -1.889 H11   0KX 39 
0KX H12   H12   H 0 1 N N N 48.010 6.051  5.537 -5.509 -2.085 -1.135 H12   0KX 40 
0KX H13   H13   H 0 1 N N N 47.050 5.931  2.949 -4.845 -1.460 1.029  H13   0KX 41 
0KX H14   H14   H 0 1 N N N 46.985 1.438  5.877 -7.121 2.395  1.907  H14   0KX 42 
0KX H15   H15   H 0 1 N N N 48.415 3.007  4.593 -6.298 0.090  1.829  H15   0KX 43 
0KX H16   H16   H 0 1 N N N 43.474 2.054  6.600 -5.819 5.033  -0.219 H16   0KX 44 
0KX H17   H17   H 0 1 N N N 44.803 0.962  6.796 -6.920 4.637  0.987  H17   0KX 45 
# 
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 
0KX "O4'" "C4'" SING N N 1  
0KX "O4'" "C1'" SING N N 2  
0KX "C4'" "C5'" SING N N 3  
0KX "C4'" "C3'" SING N N 4  
0KX "C5'" "O5'" SING N N 5  
0KX "C1'" N1    SING N N 6  
0KX "C1'" "C2'" SING N N 7  
0KX "O5'" PA    SING N N 8  
0KX O1A   PA    DOUB N N 9  
0KX O2    C2    DOUB N N 10 
0KX N1    C2    SING N N 11 
0KX N1    C6    SING N N 12 
0KX "C3'" "C2'" SING N N 13 
0KX "C3'" "O3'" SING N N 14 
0KX C2    N3    SING N N 15 
0KX C6    C5    DOUB N N 16 
0KX O2B   PB    DOUB N N 17 
0KX PA    O2A   SING N N 18 
0KX PA    N3A   SING N N 19 
0KX N3    C4    DOUB N N 20 
0KX C5    C4    SING N N 21 
0KX C4    N4    SING N N 22 
0KX O2G   PG    DOUB N N 23 
0KX PB    N3A   SING N N 24 
0KX PB    O1B   SING N N 25 
0KX PB    O3B   SING N N 26 
0KX PG    O3B   SING N N 27 
0KX PG    O3G   SING N N 28 
0KX PG    O1G   SING N N 29 
0KX O1G   H1    SING N N 30 
0KX O3G   H2    SING N N 31 
0KX O1B   H3    SING N N 32 
0KX O2A   H4    SING N N 33 
0KX N3A   H5    SING N N 34 
0KX "C5'" H6    SING N N 35 
0KX "C5'" H7    SING N N 36 
0KX "C4'" H8    SING N N 37 
0KX "C3'" H9    SING N N 38 
0KX "O3'" H10   SING N N 39 
0KX "C2'" H11   SING N N 40 
0KX "C2'" H12   SING N N 41 
0KX "C1'" H13   SING N N 42 
0KX C5    H14   SING N N 43 
0KX C6    H15   SING N N 44 
0KX N4    H16   SING N N 45 
0KX N4    H17   SING N N 46 
# 
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 
0KX SMILES           ACDLabs              12.01 "O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O"                                                                                                                                 
0KX InChI            InChI                1.03  "InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1" 
0KX InChIKey         InChI                1.03  STYMTWKSQLVXJN-SHYZEUOFSA-N                                                                                                                                                                
0KX SMILES_CANONICAL CACTVS               3.370 "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2"                                                                                                            
0KX SMILES           CACTVS               3.370 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2"                                                                                                                
0KX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O"                                                                                                                    
0KX SMILES           "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(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 
0KX "SYSTEMATIC NAME" ACDLabs              12.01 "2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine"                                                      
0KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-N-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0KX "Create component" 2012-02-06 RCSB 
# 
