data_C46
# 
_chem_comp.id                                    C46 
_chem_comp.name                                  "6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTIDINE)-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N3 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               DC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-04-22 
_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                        349.234 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C46 
_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        417D 
_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 
C46 P      P    P 0 1 N N N 2.967  -7.445 9.395  -1.267 0.106  -4.584 P      C46 1  
C46 O1P    O1P  O 0 1 N N N 2.117  -8.602 9.837  -2.508 1.035  -5.017 O1P    C46 2  
C46 O2P    O2P  O 0 1 N N N 2.393  -6.564 8.338  -1.763 -1.239 -4.217 O2P    C46 3  
C46 O3P    O3P  O 0 1 N Y N 4.390  -8.004 8.928  -0.236 -0.019 -5.814 O3P    C46 4  
C46 "O5'"  O5*  O 0 1 N N N 3.271  -6.576 10.733 -0.518 0.765  -3.321 "O5'"  C46 5  
C46 "C5'"  C5*  C 0 1 N N N 2.451  -6.328 11.825 0.567  -0.101 -2.986 "C5'"  C46 6  
C46 "C4'"  C4*  C 0 1 N N R 2.404  -4.894 12.161 1.325  0.469  -1.786 "C4'"  C46 7  
C46 "O4'"  O4*  O 0 1 N N N 3.664  -4.451 12.599 0.454  0.554  -0.634 "O4'"  C46 8  
C46 "C3'"  C3*  C 0 1 N N S 2.131  -3.964 10.960 2.458  -0.486 -1.351 "C3'"  C46 9  
C46 "O3'"  O3*  O 0 1 N N N 1.293  -2.902 11.433 3.710  -0.053 -1.886 "O3'"  C46 10 
C46 "C2'"  C2*  C 0 1 N N N 3.435  -3.469 10.566 2.464  -0.389 0.190  "C2'"  C46 11 
C46 "C1'"  C1*  C 0 1 N N R 4.133  -3.309 11.890 1.335  0.616  0.507  "C1'"  C46 12 
C46 N1     N1   N 0 1 N N N 5.615  -3.429 11.809 0.624  0.217  1.725  N1     C46 13 
C46 C2     C2   C 0 1 N N N 6.380  -2.319 11.495 0.002  -0.974 1.775  C2     C46 14 
C46 O2     O2   O 0 1 N N N 5.727  -1.260 11.317 0.038  -1.711 0.803  O2     C46 15 
C46 N3     N3   N 0 1 N N N 7.731  -2.484 11.428 -0.644 -1.370 2.872  N3     C46 16 
C46 C4     C4   C 0 1 N N N 8.213  -3.725 11.666 -0.698 -0.587 3.938  C4     C46 17 
C46 N4     N4   N 0 1 N N N 9.577  -3.938 11.605 -1.364 -0.984 5.076  N4     C46 18 
C46 C5     C5   C 0 1 N N N 7.375  -4.836 11.973 -0.064 0.671  3.913  C5     C46 19 
C46 C6     C6   C 0 1 N N N 6.071  -4.687 12.040 0.593  1.058  2.798  C6     C46 20 
C46 CM5    CM5  C 0 1 N N N 7.996  -6.203 12.352 -0.131 1.565  5.123  CM5    C46 21 
C46 O4     O4   O 0 1 N N N 10.115 -5.153 11.840 -1.111 -0.308 6.297  O4     C46 22 
C46 C7     C7   C 0 1 N N N 9.188  -6.147 11.480 -1.265 1.088  6.036  C7     C46 23 
C46 H1P    H1P  H 0 1 N N N 2.482  -9.163 10.510 -2.928 0.606  -5.775 H1P    C46 24 
C46 H3P    H3P  H 0 1 N N N 4.927  -7.272 8.648  0.062  0.876  -6.021 H3P    C46 25 
C46 "H5'1" 1H5* H 0 0 N N N 2.752  -6.941 12.706 1.243  -0.183 -3.837 "H5'1" C46 26 
C46 "H5'2" 2H5* H 0 0 N N N 1.428  -6.741 11.666 0.179  -1.089 -2.734 "H5'2" C46 27 
C46 "H4'"  H4*  H 0 1 N N N 1.643  -4.717 12.957 1.731  1.452  -2.028 "H4'"  C46 28 
C46 "H3'"  H3*  H 0 1 N N N 1.643  -4.519 10.125 2.240  -1.505 -1.669 "H3'"  C46 29 
C46 HA     HA   H 0 1 N N N 1.125  -2.329 10.694 4.381  -0.667 -1.558 HA     C46 30 
C46 "H2'1" 1H2* H 0 0 N N N 3.417  -2.553 9.931  2.247  -1.360 0.635  "H2'1" C46 31 
C46 "H2'2" 2H2* H 0 0 N N N 3.974  -4.104 9.825  3.423  -0.010 0.545  "H2'2" C46 32 
C46 "H1'"  H1*  H 0 1 N N N 3.829  -2.364 12.397 1.742  1.621  0.619  "H1'"  C46 33 
C46 H4     H4   H 0 1 N N N 10.193 -3.157 11.377 -1.999 -1.717 5.042  H4     C46 34 
C46 H6     H6   H 0 1 N N N 5.393  -5.527 12.268 1.087  2.017  2.758  H6     C46 35 
C46 HM51   1HM5 H 0 0 N N N 7.339  -7.096 12.239 0.814  1.519  5.663  HM51   C46 36 
C46 HM52   2HM5 H 0 0 N N N 8.181  -6.382 13.437 -0.323 2.591  4.809  HM52   C46 37 
C46 H7C1   1H7C H 0 0 N N N 9.684  -7.145 11.431 -1.231 1.639  6.975  H7C1   C46 38 
C46 H7C2   2H7C H 0 0 N N N 8.887  -6.033 10.413 -2.223 1.263  5.546  H7C2   C46 39 
# 
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 
C46 P     O1P    SING N N 1  
C46 P     O2P    DOUB N N 2  
C46 P     O3P    SING N N 3  
C46 P     "O5'"  SING N N 4  
C46 O1P   H1P    SING N N 5  
C46 O3P   H3P    SING N N 6  
C46 "O5'" "C5'"  SING N N 7  
C46 "C5'" "C4'"  SING N N 8  
C46 "C5'" "H5'1" SING N N 9  
C46 "C5'" "H5'2" SING N N 10 
C46 "C4'" "O4'"  SING N N 11 
C46 "C4'" "C3'"  SING N N 12 
C46 "C4'" "H4'"  SING N N 13 
C46 "O4'" "C1'"  SING N N 14 
C46 "C3'" "O3'"  SING N N 15 
C46 "C3'" "C2'"  SING N N 16 
C46 "C3'" "H3'"  SING N N 17 
C46 "O3'" HA     SING N N 18 
C46 "C2'" "C1'"  SING N N 19 
C46 "C2'" "H2'1" SING N N 20 
C46 "C2'" "H2'2" SING N N 21 
C46 "C1'" N1     SING N N 22 
C46 "C1'" "H1'"  SING N N 23 
C46 N1    C2     SING N N 24 
C46 N1    C6     SING N N 25 
C46 C2    O2     DOUB N N 26 
C46 C2    N3     SING N N 27 
C46 N3    C4     DOUB N N 28 
C46 C4    N4     SING N N 29 
C46 C4    C5     SING N N 30 
C46 N4    O4     SING N N 31 
C46 N4    H4     SING N N 32 
C46 C5    C6     DOUB N N 33 
C46 C5    CM5    SING N N 34 
C46 C6    H6     SING N N 35 
C46 CM5   C7     SING N N 36 
C46 CM5   HM51   SING N N 37 
C46 CM5   HM52   SING N N 38 
C46 O4    C7     SING N N 39 
C46 C7    H7C1   SING N N 40 
C46 C7    H7C2   SING N N 41 
# 
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 
C46 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(N1C=C2C(=NC1=O)NOCC2)CC3O"                                                                                                                         
C46 InChI            InChI                1.02b "InChI=1/C11H16N3O8P/c15-7-3-9(22-8(7)5-21-23(17,18)19)14-4-6-1-2-20-13-10(6)12-11(14)16/h4,7-9,15H,1-3,5H2,(H,12,13,16)(H2,17,18,19)/t7-,8+,9+/m0/s1/f/h13,17-18H" 
C46 InChIKey         InChI                1.02b XJTHSWZLLXTCDX-AHZYWFTMDD                                                                                                                                           
C46 SMILES_CANONICAL CACTVS               3.341 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O"                                                                                                           
C46 SMILES           CACTVS               3.341 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O"                                                                                                                
C46 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CONC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O"                                                                                                        
C46 SMILES           "OpenEye OEToolkits" 1.5.0 "C1CONC2=NC(=O)N(C=C21)C3CC(C(O3)COP(=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 
C46 "SYSTEMATIC NAME" ACDLabs              10.04 "6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4,6-dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one"           
C46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c][1,2]oxazin-6-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
