data_U36
# 
_chem_comp.id                                    U36 
_chem_comp.name                                  "2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H19 N2 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               U 
_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                        382.260 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     U36 
_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 
U36 P      P    P 0 1 N N N 17.660 -10.221 8.719 -0.027 0.224  -4.837 P      U36 1  
U36 O1P    O1P  O 0 1 N N N 18.046 -11.630 8.532 0.530  1.550  -4.489 O1P    U36 2  
U36 O2P    O2P  O 0 1 N N N 18.275 -9.413  9.809 0.903  -0.475 -5.948 O2P    U36 3  
U36 O3P    O3P  O 0 1 N Y N 16.073 -10.206 8.879 -1.516 0.405  -5.422 O3P    U36 4  
U36 "O5'"  O5*  O 0 1 N N N 17.926 -9.415  7.380 -0.077 -0.698 -3.519 "O5'"  U36 5  
U36 "C5'"  C5*  C 0 1 N N N 17.301 -9.794  6.158 -0.914 -0.027 -2.575 "C5'"  U36 6  
U36 "C4'"  C4*  C 0 1 N N R 17.386 -8.663  5.177 -1.005 -0.856 -1.293 "C4'"  U36 7  
U36 "O4'"  O4*  O 0 1 N N N 16.638 -7.533  5.674 0.297  -0.987 -0.699 "O4'"  U36 8  
U36 "C3'"  C3*  C 0 1 N N R 18.760 -8.074  4.968 -1.906 -0.141 -0.268 "C3'"  U36 9  
U36 "O3'"  O3*  O 0 1 N N N 19.556 -8.889  4.124 -3.028 -0.957 0.070  "O3'"  U36 10 
U36 "C2'"  C2*  C 0 1 N N R 18.421 -6.721  4.359 -0.992 0.062  0.963  "C2'"  U36 11 
U36 "O2'"  O2*  O 0 1 N N N 18.065 -6.848  2.996 -1.704 -0.194 2.175  "O2'"  U36 12 
U36 "C1'"  C1*  C 0 1 N N R 17.187 -6.340  5.159 0.108  -1.003 0.732  "C1'"  U36 13 
U36 N1     N1   N 0 1 N N N 17.536 -5.464  6.275 1.347  -0.630 1.420  N1     U36 14 
U36 C2     C2   C 0 1 N N N 17.696 -4.127  6.006 1.918  0.561  1.165  C2     U36 15 
U36 O2     O2   O 0 1 N N N 17.547 -3.655  4.893 1.396  1.318  0.369  O2     U36 16 
U36 N3     N3   N 0 1 N N N 18.052 -3.357  7.083 3.053  0.931  1.786  N3     U36 17 
U36 C4     C4   C 0 1 N N N 18.259 -3.785  8.381 3.644  0.103  2.671  C4     U36 18 
U36 O4     O4   O 0 1 N N N 18.561 -2.960  9.243 4.674  0.435  3.230  O4     U36 19 
U36 C5     C5   C 0 1 N N N 18.071 -5.186  8.580 3.057  -1.155 2.945  C5     U36 20 
U36 C6     C6   C 0 1 N N N 17.716 -5.960  7.538 1.915  -1.498 2.311  C6     U36 21 
U36 "CA'"  CA*  C 0 1 N N N 17.572 -5.613  2.439 -2.198 1.063  2.639  "CA'"  U36 22 
U36 "CB'"  CB*  C 0 1 N N N 16.207 -5.692  1.751 -2.975 0.858  3.941  "CB'"  U36 23 
U36 "CD'"  CD*  C 0 1 N N N 14.065 -4.898  2.493 -2.889 0.125  6.114  "CD'"  U36 24 
U36 "OC'"  OC*  O 0 1 N N N 15.041 -5.971  2.597 -2.110 0.292  4.928  "OC'"  U36 25 
U36 H2P    H2P  H 0 1 N N N 18.026 -8.504  9.929 0.906  0.108  -6.718 H2P    U36 26 
U36 H3P    H3P  H 0 1 N N N 15.824 -9.297  8.999 -1.842 -0.479 -5.635 H3P    U36 27 
U36 "H5'1" 1H5* H 0 0 N N N 16.252 -10.139 6.312 -1.911 0.097  -2.998 "H5'1" U36 28 
U36 "H5'2" 2H5* H 0 0 N N N 17.723 -10.741 5.746 -0.492 0.950  -2.346 "H5'2" U36 29 
U36 "H4'"  H4*  H 0 1 N N N 16.966 -8.987  4.196 -1.410 -1.843 -1.517 "H4'"  U36 30 
U36 "H3'"  H3*  H 0 1 N N N 19.268 -7.933  5.951 -2.239 0.820  -0.659 "H3'"  U36 31 
U36 HA     HA   H 0 1 N N N 20.421 -8.518  3.993 -3.560 -1.050 -0.731 HA     U36 32 
U36 "H2'"  H2*  H 0 1 N N N 19.247 -5.986  4.502 -0.566 1.066  0.970  "H2'"  U36 33 
U36 "H1'"  H1*  H 0 1 N N N 16.445 -5.835  4.497 -0.232 -1.984 1.063  "H1'"  U36 34 
U36 H3     H3   H 0 1 N N N 18.178 -2.360  6.907 3.449  1.795  1.594  H3     U36 35 
U36 H5     H5   H 0 1 N N N 18.215 -5.630  9.579 3.516  -1.831 3.651  H5     U36 36 
U36 H6     H6   H 0 1 N N N 17.564 -7.039  7.709 1.453  -2.454 2.507  H6     U36 37 
U36 "HA'1" 1HA* H 0 0 N N N 18.326 -5.184  1.739 -2.857 1.495  1.887  "HA'1" U36 38 
U36 "HA'2" 2HA* H 0 0 N N N 17.557 -4.821  3.224 -1.361 1.738  2.818  "HA'2" U36 39 
U36 "HB'1" 1HB* H 0 0 N N N 16.252 -6.440  0.925 -3.812 0.183  3.762  "HB'1" U36 40 
U36 "HB'2" 2HB* H 0 0 N N N 16.029 -4.755  1.174 -3.351 1.818  4.295  "HB'2" U36 41 
U36 "HD'1" 1HD* H 0 0 N N N 13.179 -5.110  3.136 -2.268 -0.305 6.899  "HD'1" U36 42 
U36 "HD'2" 2HD* H 0 0 N N N 13.772 -4.706  1.434 -3.267 1.094  6.440  "HD'2" U36 43 
U36 "HD'3" 3HD* H 0 0 N N N 14.516 -3.905  2.724 -3.727 -0.540 5.907  "HD'3" U36 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 
U36 P     O1P    DOUB N N 1  
U36 P     O2P    SING N N 2  
U36 P     O3P    SING N N 3  
U36 P     "O5'"  SING N N 4  
U36 O2P   H2P    SING N N 5  
U36 O3P   H3P    SING N N 6  
U36 "O5'" "C5'"  SING N N 7  
U36 "C5'" "C4'"  SING N N 8  
U36 "C5'" "H5'1" SING N N 9  
U36 "C5'" "H5'2" SING N N 10 
U36 "C4'" "O4'"  SING N N 11 
U36 "C4'" "C3'"  SING N N 12 
U36 "C4'" "H4'"  SING N N 13 
U36 "O4'" "C1'"  SING N N 14 
U36 "C3'" "O3'"  SING N N 15 
U36 "C3'" "C2'"  SING N N 16 
U36 "C3'" "H3'"  SING N N 17 
U36 "O3'" HA     SING N N 18 
U36 "C2'" "O2'"  SING N N 19 
U36 "C2'" "C1'"  SING N N 20 
U36 "C2'" "H2'"  SING N N 21 
U36 "O2'" "CA'"  SING N N 22 
U36 "C1'" N1     SING N N 23 
U36 "C1'" "H1'"  SING N N 24 
U36 N1    C2     SING N N 25 
U36 N1    C6     SING N N 26 
U36 C2    O2     DOUB N N 27 
U36 C2    N3     SING N N 28 
U36 N3    C4     SING N N 29 
U36 N3    H3     SING N N 30 
U36 C4    O4     DOUB N N 31 
U36 C4    C5     SING N N 32 
U36 C5    C6     DOUB N N 33 
U36 C5    H5     SING N N 34 
U36 C6    H6     SING N N 35 
U36 "CA'" "CB'"  SING N N 36 
U36 "CA'" "HA'1" SING N N 37 
U36 "CA'" "HA'2" SING N N 38 
U36 "CB'" "OC'"  SING N N 39 
U36 "CB'" "HB'1" SING N N 40 
U36 "CB'" "HB'2" SING N N 41 
U36 "CD'" "OC'"  SING N N 42 
U36 "CD'" "HD'1" SING N N 43 
U36 "CD'" "HD'2" SING N N 44 
U36 "CD'" "HD'3" 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 
U36 SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2OCCOC)COP(=O)(O)O"                                                                                                                                       
U36 InChI            InChI                1.02b "InChI=1/C12H19N2O10P/c1-21-4-5-22-10-9(16)7(6-23-25(18,19)20)24-11(10)14-3-2-8(15)13-12(14)17/h2-3,7,9-11,16H,4-6H2,1H3,(H,13,15,17)(H2,18,19,20)/t7-,9-,10-,11-/m1/s1/f/h13,18-19H" 
U36 InChIKey         InChI                1.02b LOGKNOMZHBMDQP-RTHJDRMJDA                                                                                                                                                             
U36 SMILES_CANONICAL CACTVS               3.341 "COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O"                                                                                                                     
U36 SMILES           CACTVS               3.341 "COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O"                                                                                                                           
U36 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O"                                                                                                                       
U36 SMILES           "OpenEye OEToolkits" 1.5.0 "COCCOC1C(C(OC1N2C=CC(=O)NC2=O)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 
U36 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-O-(2-methoxyethyl)uridine 5'-(dihydrogen phosphate)
;
U36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
