data_127
# 
_chem_comp.id                                    127 
_chem_comp.name                                  "2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H20 N3 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                     2001-02-09 
_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                        397.275 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     127 
_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        1I0F 
_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 
127 P      P    P 0 1 N N N -5.011 7.651  11.483 0.145  -0.109 -5.073 P      127 1  
127 OP1    O1P  O 0 1 N N N -6.407 8.279  11.487 0.766  1.228  -4.952 OP1    127 2  
127 OP2    O2P  O 0 1 N N N -4.877 6.189  11.660 1.053  -1.039 -6.022 OP2    127 3  
127 OP3    O3P  O 0 1 N Y N -4.220 8.487  12.608 -1.324 0.038  -5.714 OP3    127 4  
127 "O5'"  O5*  O 0 1 N N N -4.329 8.012  10.106 0.029  -0.781 -3.615 "O5'"  127 5  
127 "C5'"  C5*  C 0 1 N N N -4.276 9.334  9.620  -0.784 0.086  -2.823 "C5'"  127 6  
127 "C4'"  C4*  C 0 1 N N R -3.379 9.381  8.417  -0.934 -0.497 -1.417 "C4'"  127 7  
127 "O4'"  O4*  O 0 1 N N N -1.992 9.164  8.816  0.354  -0.602 -0.775 "O4'"  127 8  
127 "C3'"  C3*  C 0 1 N N R -3.612 8.280  7.380  -1.746 0.460  -0.518 "C3'"  127 9  
127 "O3'"  O3*  O 0 1 N N N -4.718 8.517  6.496  -3.112 0.045  -0.448 "O3'"  127 10 
127 "C2'"  C2*  C 0 1 N N R -2.301 8.345  6.615  -1.070 0.339  0.867  "C2'"  127 11 
127 "O2'"  O2*  O 0 1 N N N -2.266 9.513  5.813  -1.999 -0.151 1.836  "O2'"  127 12 
127 "C1'"  C1*  C 0 1 N N R -1.312 8.489  7.775  0.071  -0.675 0.638  "C1'"  127 13 
127 N1     N1   N 0 1 N N N -0.878 7.162  8.274  1.253  -0.296 1.416  N1     127 14 
127 C2     C2   C 0 1 N N N 0.168  6.571  7.609  1.822  0.907  1.220  C2     127 15 
127 O2     O2   O 0 1 N N N 0.695  7.072  6.621  1.347  1.668  0.400  O2     127 16 
127 N3     N3   N 0 1 N N N 0.566  5.359  8.129  2.908  1.280  1.921  N3     127 17 
127 C4     C4   C 0 1 N N N 0.015  4.693  9.211  3.444  0.450  2.839  C4     127 18 
127 O4     O4   O 0 1 N N N 0.498  3.636  9.581  4.427  0.787  3.473  O4     127 19 
127 C5     C5   C 0 1 N N N -1.108 5.355  9.846  2.859  -0.821 3.050  C5     127 20 
127 C5M    C5M  C 0 1 N N N -1.789 4.685  11.013 3.441  -1.769 4.067  C5M    127 21 
127 C6     C6   C 0 1 N N N -1.489 6.548  9.356  1.769  -1.170 2.334  C6     127 22 
127 "CA'"  CA*  C 0 1 N N N -1.186 9.610  4.860  -2.615 0.990  2.434  "CA'"  127 23 
127 "CB'"  CB*  C 0 1 N N N -1.162 10.911 4.203  -3.626 0.532  3.487  "CB'"  127 24 
127 "OC'"  OC*  O 0 1 N N N -2.173 11.051 3.189  -2.954 -0.228 4.493  "OC'"  127 25 
127 "ND'"  ND*  N 0 1 N N N -2.231 9.845  2.289  -3.970 -0.634 5.464  "ND'"  127 26 
127 HOP2   2HOP H 0 0 N N N -4.010 5.799  11.657 1.097  -0.601 -6.883 HOP2   127 27 
127 HOP3   3HOP H 0 0 N N N -3.353 8.097  12.605 -1.693 -0.853 -5.775 HOP3   127 28 
127 "H5'"  1H5* H 0 1 N N N -5.289 9.748  9.409  -1.767 0.182  -3.284 "H5'"  127 29 
127 "H5''" 2H5* H 0 0 N N N -3.968 10.062 10.406 -0.314 1.067  -2.760 "H5''" 127 30 
127 "H4'"  H4*  H 0 1 N N N -3.601 10.380 7.975  -1.416 -1.474 -1.462 "H4'"  127 31 
127 "H3'"  H3*  H 0 1 N N N -3.870 7.300  7.846  -1.678 1.483  -0.890 "H3'"  127 32 
127 "HO3'" H3T  H 0 0 N Y N -4.862 7.833  5.852  -3.462 0.083  -1.348 "HO3'" 127 33 
127 "H2'"  H2*  H 0 1 N N N -2.112 7.484  5.931  -0.666 1.302  1.181  "H2'"  127 34 
127 "H1'"  H1*  H 0 1 N N N -0.407 9.044  7.433  -0.254 -1.679 0.909  "H1'"  127 35 
127 H3     H3   H 0 1 N N N 1.352  4.906  7.663  3.306  2.152  1.768  H3     127 36 
127 H71    1H5M H 0 1 N N N -2.652 5.194  11.501 4.310  -1.310 4.537  H71    127 37 
127 H72    2H5M H 0 1 N N N -2.104 3.660  10.704 2.691  -1.992 4.827  H72    127 38 
127 H73    3H5M H 0 1 N N N -1.023 4.452  11.789 3.741  -2.693 3.571  H73    127 39 
127 H6     H6   H 0 1 N N N -2.335 7.042  9.861  1.306  -2.134 2.485  H6     127 40 
127 "HA'1" 1HA* H 0 0 N N N -0.204 9.375  5.333  -1.852 1.608  2.908  "HA'1" 127 41 
127 "HA'2" 2HA* H 0 0 N N N -1.223 8.779  4.116  -3.127 1.570  1.667  "HA'2" 127 42 
127 "HB'1" 1HB* H 0 0 N N N -1.232 11.734 4.950  -4.096 1.403  3.943  "HB'1" 127 43 
127 "HB'2" 2HB* H 0 0 N N N -0.150 11.127 3.787  -4.389 -0.085 3.013  "HB'2" 127 44 
127 "HD'1" 1HD* H 0 0 N N N -2.947 9.944  1.570  -3.494 -1.171 6.174  "HD'1" 127 45 
127 "HD'2" 2HD* H 0 0 N N N -2.358 8.986  2.825  -4.299 0.208  5.910  "HD'2" 127 46 
# 
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 
127 P     OP1    DOUB N N 1  
127 P     OP2    SING N N 2  
127 P     OP3    SING N N 3  
127 P     "O5'"  SING N N 4  
127 OP2   HOP2   SING N N 5  
127 OP3   HOP3   SING N N 6  
127 "O5'" "C5'"  SING N N 7  
127 "C5'" "C4'"  SING N N 8  
127 "C5'" "H5'"  SING N N 9  
127 "C5'" "H5''" SING N N 10 
127 "C4'" "O4'"  SING N N 11 
127 "C4'" "C3'"  SING N N 12 
127 "C4'" "H4'"  SING N N 13 
127 "O4'" "C1'"  SING N N 14 
127 "C3'" "O3'"  SING N N 15 
127 "C3'" "C2'"  SING N N 16 
127 "C3'" "H3'"  SING N N 17 
127 "O3'" "HO3'" SING N N 18 
127 "C2'" "O2'"  SING N N 19 
127 "C2'" "C1'"  SING N N 20 
127 "C2'" "H2'"  SING N N 21 
127 "O2'" "CA'"  SING N N 22 
127 "C1'" N1     SING N N 23 
127 "C1'" "H1'"  SING N N 24 
127 N1    C2     SING N N 25 
127 N1    C6     SING N N 26 
127 C2    O2     DOUB N N 27 
127 C2    N3     SING N N 28 
127 N3    C4     SING N N 29 
127 N3    H3     SING N N 30 
127 C4    O4     DOUB N N 31 
127 C4    C5     SING N N 32 
127 C5    C5M    SING N N 33 
127 C5    C6     DOUB N N 34 
127 C5M   H71    SING N N 35 
127 C5M   H72    SING N N 36 
127 C5M   H73    SING N N 37 
127 C6    H6     SING N N 38 
127 "CA'" "CB'"  SING N N 39 
127 "CA'" "HA'1" SING N N 40 
127 "CA'" "HA'2" SING N N 41 
127 "CB'" "OC'"  SING N N 42 
127 "CB'" "HB'1" SING N N 43 
127 "CB'" "HB'2" SING N N 44 
127 "OC'" "ND'"  SING N N 45 
127 "ND'" "HD'1" SING N N 46 
127 "ND'" "HD'2" SING N N 47 
# 
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 
127 SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCON)COP(=O)(O)O"                                                                                                                                          
127 InChI            InChI                1.02b "InChI=1/C12H20N3O10P/c1-6-4-15(12(18)14-10(6)17)11-9(22-2-3-23-13)8(16)7(25-11)5-24-26(19,20)21/h4,7-9,11,16H,2-3,5,13H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,11-/m1/s1/f/h14,19-20H" 
127 InChIKey         InChI                1.02b JDSWLJMCXJILRI-RGILDNGSDW                                                                                                                                                                 
127 SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCON)C(=O)NC1=O"                                                                                                                      
127 SMILES           CACTVS               3.341 "CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCCON)C(=O)NC1=O"                                                                                                                            
127 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCON"                                                                                                                      
127 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCON"                                                                                                                                        
# 
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 
127 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-O-[2-(aminooxy)ethyl]-5-methyluridine 5'-(dihydrogen phosphate)
;
127 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-4-(2-aminooxyethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
