data_C43
# 
_chem_comp.id                                    C43 
_chem_comp.name                                  "2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H20 N3 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               C 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-05-12 
_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                        381.276 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C43 
_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        468D 
_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 
C43 P      P    P 0 1 N N N 16.306 4.002  21.558 -4.867 -0.085 0.205  P      C43 1  
C43 O1P    O1P  O 0 1 N N N 17.387 3.751  22.562 -6.064 0.631  -0.598 O1P    C43 2  
C43 O2P    O2P  O 0 1 N N N 15.631 5.390  21.980 -4.534 0.757  1.536  O2P    C43 3  
C43 O3P    O3P  O 0 1 N Y N 16.633 3.936  20.106 -5.274 -1.458 0.578  O3P    C43 4  
C43 "O5'"  O5*  O 0 1 N N N 15.154 2.941  21.811 -3.557 -0.150 -0.730 "O5'"  C43 5  
C43 "C5'"  C5*  C 0 1 N N N 14.677 2.670  23.122 -2.573 -0.896 -0.011 "C5'"  C43 6  
C43 "C4'"  C4*  C 0 1 N N R 13.606 1.628  23.050 -1.296 -0.995 -0.848 "C4'"  C43 7  
C43 "O4'"  O4*  O 0 1 N N N 12.390 2.215  22.505 -0.695 0.303  -0.984 "O4'"  C43 8  
C43 "C3'"  C3*  C 0 1 N N R 13.893 0.488  22.092 -0.273 -1.902 -0.137 "C3'"  C43 9  
C43 "O3'"  O3*  O 0 1 N N N 14.754 -0.510 22.580 0.054  -3.028 -0.954 "O3'"  C43 10 
C43 "C2'"  C2*  C 0 1 N N R 12.498 -0.044 21.806 0.967  -0.996 0.058  "C2'"  C43 11 
C43 "O2'"  O2*  O 0 1 N N N 12.038 -0.850 22.871 2.172  -1.716 -0.206 "O2'"  C43 12 
C43 "C1'"  C1*  C 0 1 N N R 11.705 1.252  21.718 0.736  0.105  -1.008 "C1'"  C43 13 
C43 N1     N1   N 0 1 N N N 11.698 1.706  20.319 1.434  1.340  -0.641 N1     C43 14 
C43 C2     C2   C 0 1 N N N 10.742 1.168  19.438 1.119  1.971  0.505  C2     C43 15 
C43 O2     O2   O 0 1 N N N 9.894  0.361  19.875 0.257  1.504  1.230  O2     C43 16 
C43 N3     N3   N 0 1 N N N 10.764 1.544  18.133 1.742  3.092  0.866  N3     C43 17 
C43 C4     C4   C 0 1 N N N 11.672 2.427  17.706 2.683  3.622  0.096  C4     C43 18 
C43 N4     N4   N 0 1 N N N 11.660 2.772  16.411 3.316  4.783  0.476  N4     C43 19 
C43 C5     C5   C 0 1 N N N 12.641 2.998  18.589 3.032  2.988  -1.115 C5     C43 20 
C43 C6     C6   C 0 1 N N N 12.615 2.611  19.870 2.394  1.846  -1.465 C6     C43 21 
C43 "CA'"  CA*  C 0 1 N N N 10.700 -1.318 22.865 2.641  -2.211 1.050  "CA'"  C43 22 
C43 "CB'"  CB*  C 0 1 N N N 10.667 -2.495 23.787 3.936  -2.996 0.838  "CB'"  C43 23 
C43 "CD'"  CD*  C 0 1 N N N 9.197  -3.842 22.373 6.137  -2.901 0.195  "CD'"  C43 24 
C43 "OC'"  OC*  O 0 1 N N N 9.392  -3.205 23.681 4.959  -2.112 0.374  "OC'"  C43 25 
C43 H1P    H1P  H 0 1 N N N 17.787 2.926  22.311 -6.827 0.649  -0.005 H1P    C43 26 
C43 H2P    H2P  H 0 1 N N N 14.944 5.549  21.342 -4.274 1.643  1.249  H2P    C43 27 
C43 "H5'1" 1H5* H 0 0 N N N 14.336 3.592  23.647 -2.953 -1.897 0.193  "H5'1" C43 28 
C43 "H5'2" 2H5* H 0 0 N N N 15.498 2.386  23.821 -2.352 -0.393 0.931  "H5'2" C43 29 
C43 "H4'"  H4*  H 0 1 N N N 13.405 1.223  24.069 -1.530 -1.400 -1.832 "H4'"  C43 30 
C43 "H3'"  H3*  H 0 1 N N N 14.321 0.906  21.151 -0.660 -2.232 0.827  "H3'"  C43 31 
C43 HA     HA   H 0 1 N N N 14.934 -1.224 21.980 -0.752 -3.554 -1.041 HA     C43 32 
C43 "H2'"  H2*  H 0 1 N N N 12.469 -0.600 20.840 0.982  -0.569 1.061  "H2'"  C43 33 
C43 "H1'"  H1*  H 0 1 N N N 10.665 1.105  22.091 1.058  -0.239 -1.991 "H1'"  C43 34 
C43 H4N1   1H4N H 0 0 N N N 12.353 3.446  16.085 4.004  5.167  -0.089 H4N1   C43 35 
C43 H4N2   2H4N H 0 0 N N N 10.969 2.365  15.781 3.074  5.216  1.309  H4N2   C43 36 
C43 H5     H5   H 0 1 N N N 13.382 3.730  18.228 3.797  3.406  -1.752 H5     C43 37 
C43 H6     H6   H 0 1 N N N 13.350 3.032  20.577 2.644  1.342  -2.387 H6     C43 38 
C43 "HA'1" 1HA* H 0 0 N N N 10.313 -1.543 21.844 1.887  -2.865 1.487  "HA'1" C43 39 
C43 "HA'2" 2HA* H 0 0 N N N 9.953  -0.531 23.123 2.830  -1.374 1.723  "HA'2" C43 40 
C43 "HB'1" 1HB* H 0 0 N N N 10.888 -2.200 24.839 3.769  -3.779 0.097  "HB'1" C43 41 
C43 "HB'2" 2HB* H 0 0 N N N 11.533 -3.176 23.617 4.246  -3.448 1.780  "HB'2" C43 42 
C43 "HD'1" 1HD* H 0 0 N N N 8.225  -4.383 22.292 6.949  -2.266 -0.160 "HD'1" C43 43 
C43 "HD'2" 2HD* H 0 0 N N N 10.050 -4.517 22.128 6.419  -3.354 1.146  "HD'2" C43 44 
C43 "HD'3" 3HD* H 0 0 N N N 9.309  -3.100 21.548 5.942  -3.685 -0.537 "HD'3" C43 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 
C43 P     O1P    SING N N 1  
C43 P     O2P    SING N N 2  
C43 P     O3P    DOUB N N 3  
C43 P     "O5'"  SING N N 4  
C43 O1P   H1P    SING N N 5  
C43 O2P   H2P    SING N N 6  
C43 "O5'" "C5'"  SING N N 7  
C43 "C5'" "C4'"  SING N N 8  
C43 "C5'" "H5'1" SING N N 9  
C43 "C5'" "H5'2" SING N N 10 
C43 "C4'" "O4'"  SING N N 11 
C43 "C4'" "C3'"  SING N N 12 
C43 "C4'" "H4'"  SING N N 13 
C43 "O4'" "C1'"  SING N N 14 
C43 "C3'" "O3'"  SING N N 15 
C43 "C3'" "C2'"  SING N N 16 
C43 "C3'" "H3'"  SING N N 17 
C43 "O3'" HA     SING N N 18 
C43 "C2'" "O2'"  SING N N 19 
C43 "C2'" "C1'"  SING N N 20 
C43 "C2'" "H2'"  SING N N 21 
C43 "O2'" "CA'"  SING N N 22 
C43 "C1'" N1     SING N N 23 
C43 "C1'" "H1'"  SING N N 24 
C43 N1    C2     SING N N 25 
C43 N1    C6     SING N N 26 
C43 C2    O2     DOUB N N 27 
C43 C2    N3     SING N N 28 
C43 N3    C4     DOUB N N 29 
C43 C4    N4     SING N N 30 
C43 C4    C5     SING N N 31 
C43 N4    H4N1   SING N N 32 
C43 N4    H4N2   SING N N 33 
C43 C5    C6     DOUB N N 34 
C43 C5    H5     SING N N 35 
C43 C6    H6     SING N N 36 
C43 "CA'" "CB'"  SING N N 37 
C43 "CA'" "HA'1" SING N N 38 
C43 "CA'" "HA'2" SING N N 39 
C43 "CB'" "OC'"  SING N N 40 
C43 "CB'" "HB'1" SING N N 41 
C43 "CB'" "HB'2" SING N N 42 
C43 "CD'" "OC'"  SING N N 43 
C43 "CD'" "HD'1" SING N N 44 
C43 "CD'" "HD'2" SING N N 45 
C43 "CD'" "HD'3" 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 
C43 SMILES           ACDLabs              10.04 "O=C1N=C(N)C=CN1C2OC(C(O)C2OCCOC)COP(=O)(O)O"                                                                                                                                           
C43 InChI            InChI                1.02b "InChI=1/C12H20N3O9P/c1-21-4-5-22-10-9(16)7(6-23-25(18,19)20)24-11(10)15-3-2-8(13)14-12(15)17/h2-3,7,9-11,16H,4-6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t7-,9-,10-,11-/m1/s1/f/h18-19H,13H2" 
C43 InChIKey         InChI                1.02b XQYCHAUACFLMBW-NDDWRAOBDW                                                                                                                                                               
C43 SMILES_CANONICAL CACTVS               3.341 "COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N"                                                                                                                       
C43 SMILES           CACTVS               3.341 "COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N"                                                                                                                             
C43 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O"                                                                                                                         
C43 SMILES           "OpenEye OEToolkits" 1.5.0 "COCCOC1C(C(OC1N2C=CC(=NC2=O)N)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 
C43 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-O-(2-methoxyethyl)cytidine 5'-(dihydrogen phosphate)
;
C43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
