data_C45
# 
_chem_comp.id                                    C45 
_chem_comp.name                                  "N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 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                     1993-07-15 
_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                        337.223 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C45 
_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        1DA2 
_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 
C45 N1     N1   N 0 1 N N N 16.731 11.907 46.553 -0.992 -0.744 1.792  N1     C45 1  
C45 C2     C2   C 0 1 N N N 17.274 13.285 46.579 -0.239 0.347  2.015  C2     C45 2  
C45 N3     N3   N 0 1 N N N 18.586 13.358 46.434 0.409  0.512  3.167  N3     C45 3  
C45 C4     C4   C 0 1 N N N 19.524 12.366 46.346 0.329  -0.401 4.126  C4     C45 4  
C45 C5     C5   C 0 1 N N N 19.002 10.939 46.359 -0.447 -1.559 3.922  C5     C45 5  
C45 C6     C6   C 0 1 N N N 17.661 10.811 46.522 -1.106 -1.709 2.748  C6     C45 6  
C45 O2     O2   O 0 1 N N N 16.646 14.221 46.597 -0.149 1.201  1.149  O2     C45 7  
C45 N4     N4   N 0 1 N N N 20.790 12.542 46.285 1.004  -0.220 5.311  N4     C45 8  
C45 "C1'"  C1*  C 0 1 N N R 15.317 11.540 46.627 -1.695 -0.897 0.516  "C1'"  C45 9  
C45 "C2'"  C2*  C 0 1 N N N 14.527 11.260 45.362 -2.670 0.277  0.311  "C2'"  C45 10 
C45 CM2    CM2  C 0 1 N N N 22.400 14.078 46.122 2.355  0.839  6.817  CM2    C45 11 
C45 "C3'"  C3*  C 0 1 N N S 13.520 10.386 45.867 -2.207 0.928  -1.014 "C3'"  C45 12 
C45 "C4'"  C4*  C 0 1 N N R 14.084 9.630  47.128 -1.411 -0.222 -1.680 "C4'"  C45 13 
C45 "O4'"  O4*  O 0 1 N N N 15.319 10.250 47.352 -0.751 -0.867 -0.567 "O4'"  C45 14 
C45 "O3'"  O3*  O 0 1 N N N 12.259 11.033 46.364 -3.328 1.305  -1.817 "O3'"  C45 15 
C45 "C5'"  C5*  C 0 1 N N N 14.354 8.142  47.058 -0.386 0.334  -2.670 "C5'"  C45 16 
C45 "O5'"  O5*  O 0 1 N N N 15.217 8.243  45.700 0.332  -0.745 -3.269 "O5'"  C45 17 
C45 P      P    P 0 1 N N N 15.110 7.007  44.694 1.388  -0.091 -4.294 P      C45 18 
C45 O1P    O1P  O 0 1 N N N 15.054 5.559  45.432 2.237  -1.257 -5.008 O1P    C45 19 
C45 O2P    O2P  O 0 1 N N N 13.798 7.028  43.772 0.596  0.756  -5.410 O2P    C45 20 
C45 O      O    O 0 1 N N N 20.928 13.926 46.254 1.788  0.941  5.509  O      C45 21 
C45 O3P    O3P  O 0 1 N Y N 16.478 7.022  43.895 2.305  0.803  -3.553 O3P    C45 22 
C45 H5     H5   H 0 1 N N N 19.667 10.067 46.244 -0.523 -2.312 4.693  H5     C45 23 
C45 H6     H6   H 0 1 N N N 17.255 9.792  46.639 -1.710 -2.586 2.569  H6     C45 24 
C45 H4     H4   H 0 1 N N N 21.524 11.835 46.264 0.944  -0.890 6.010  H4     C45 25 
C45 "H1'"  H1*  H 0 1 N N N 14.774 12.300 47.236 -2.242 -1.839 0.505  "H1'"  C45 26 
C45 "H2'1" 1H2* H 0 0 N N N 14.155 12.159 44.818 -3.693 -0.087 0.220  "H2'1" C45 27 
C45 "H2'2" 2H2* H 0 0 N N N 15.118 10.867 44.502 -2.590 0.988  1.133  "H2'2" C45 28 
C45 HM21   1HM2 H 0 0 N N N 22.511 15.187 46.097 2.970  1.716  7.016  HM21   C45 29 
C45 HM22   2HM2 H 0 0 N N N 22.858 13.536 45.262 1.556  0.780  7.556  HM22   C45 30 
C45 HM23   3HM2 H 0 0 N N N 23.003 13.558 46.903 2.972  -0.057 6.876  HM23   C45 31 
C45 "H3'"  H3*  H 0 1 N N N 13.260 9.639  45.081 -1.563 1.786  -0.822 "H3'"  C45 32 
C45 "H4'"  H4*  H 0 1 N N N 13.417 9.834  47.998 -2.086 -0.917 -2.179 "H4'"  C45 33 
C45 HA     HA   H 0 1 N N N 11.919 11.489 45.603 -3.831 1.955  -1.307 HA     C45 34 
C45 "H5'1" 1H5* H 0 0 N N N 14.819 7.648  47.943 -0.900 0.901  -3.446 "H5'1" C45 35 
C45 "H5'2" 2H5* H 0 0 N N N 13.483 7.446  47.079 0.310  0.986  -2.144 "H5'2" C45 36 
C45 H1P    H1P  H 0 1 N N N 14.990 4.823  44.833 2.855  -0.823 -5.612 H1P    C45 37 
C45 H2P    H2P  H 0 1 N N N 13.734 6.292  43.173 0.011  0.138  -5.869 H2P    C45 38 
# 
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 
C45 N1    C2     SING N N 1  
C45 N1    C6     SING N N 2  
C45 N1    "C1'"  SING N N 3  
C45 C2    N3     SING N N 4  
C45 C2    O2     DOUB N N 5  
C45 N3    C4     DOUB N N 6  
C45 C4    C5     SING N N 7  
C45 C4    N4     SING N N 8  
C45 C5    C6     DOUB N N 9  
C45 C5    H5     SING N N 10 
C45 C6    H6     SING N N 11 
C45 N4    O      SING N N 12 
C45 N4    H4     SING N N 13 
C45 "C1'" "C2'"  SING N N 14 
C45 "C1'" "O4'"  SING N N 15 
C45 "C1'" "H1'"  SING N N 16 
C45 "C2'" "C3'"  SING N N 17 
C45 "C2'" "H2'1" SING N N 18 
C45 "C2'" "H2'2" SING N N 19 
C45 CM2   O      SING N N 20 
C45 CM2   HM21   SING N N 21 
C45 CM2   HM22   SING N N 22 
C45 CM2   HM23   SING N N 23 
C45 "C3'" "C4'"  SING N N 24 
C45 "C3'" "O3'"  SING N N 25 
C45 "C3'" "H3'"  SING N N 26 
C45 "C4'" "O4'"  SING N N 27 
C45 "C4'" "C5'"  SING N N 28 
C45 "C4'" "H4'"  SING N N 29 
C45 "O3'" HA     SING N N 30 
C45 "C5'" "O5'"  SING N N 31 
C45 "C5'" "H5'1" SING N N 32 
C45 "C5'" "H5'2" SING N N 33 
C45 "O5'" P      SING N N 34 
C45 P     O1P    SING N N 35 
C45 P     O2P    SING N N 36 
C45 P     O3P    DOUB N N 37 
C45 O1P   H1P    SING N N 38 
C45 O2P   H2P    SING N N 39 
# 
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 
C45 SMILES           ACDLabs              10.04 "O=C1N=C(NOC)C=CN1C2OC(C(O)C2)COP(=O)(O)O"                                                                                                                          
C45 InChI            InChI                1.02b "InChI=1/C10H16N3O8P/c1-19-12-8-2-3-13(10(15)11-8)9-4-6(14)7(21-9)5-20-22(16,17)18/h2-3,6-7,9,14H,4-5H2,1H3,(H,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1/f/h12,16-17H" 
C45 InChIKey         InChI                1.02b GCOHQLVAXYZLMM-SSSGDVMHDF                                                                                                                                           
C45 SMILES_CANONICAL CACTVS               3.341 "CONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2"                                                                                                         
C45 SMILES           CACTVS               3.341 "CONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2"                                                                                                             
C45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CONC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O"                                                                                                           
C45 SMILES           "OpenEye OEToolkits" 1.5.0 "CONC1=NC(=O)N(C=C1)C2CC(C(O2)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 
C45 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-methoxycytidine 5'-(dihydrogen phosphate)
;
C45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[4-(methoxyamino)-2-oxo-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate" 
# 
