data_RT
# 
_chem_comp.id                                    RT 
_chem_comp.name                                  "RIBOSYLTHYMINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               T 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-06-01 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      5MU 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        338.208 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     RT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
RT OP3    O3P  O 0 1 N Y N 7.693  154.577 25.292 1.198  0.588  -4.548 OP3    RT 1  
RT P      P    P 0 1 N N N 8.883  153.775 25.650 2.787  0.324  -4.407 P      RT 2  
RT OP1    O1P  O 0 1 N N N 8.797  152.787 26.748 3.659  1.172  -5.286 OP1    RT 3  
RT OP2    O2P  O 0 1 N N N ?      ?       ?      2.921  -1.270 -4.647 OP2    RT 4  
RT "O5'"  O5*  O 0 1 N N N 9.372  152.990 24.358 3.063  0.476  -2.819 "O5'"  RT 5  
RT "C5'"  C5*  C 0 1 N N N 9.508  153.659 23.104 2.282  -0.292 -1.921 "C5'"  RT 6  
RT "C4'"  C4*  C 0 1 N N R 9.563  152.648 22.000 2.725  0.023  -0.498 "C4'"  RT 7  
RT "O4'"  O4*  O 0 1 N N N 10.775 151.867 22.130 2.470  1.422  -0.246 "O4'"  RT 8  
RT "C3'"  C3*  C 0 1 N N S 8.445  151.625 22.034 1.940  -0.742 0.560  "C3'"  RT 9  
RT "O3'"  O3*  O 0 1 N N N 7.289  152.121 21.378 2.742  -0.809 1.739  "O3'"  RT 10 
RT "C2'"  C2*  C 0 1 N N R 9.061  150.443 21.300 0.748  0.163  0.786  "C2'"  RT 11 
RT "O2'"  O2*  O 0 1 N N N 9.007  150.599 19.898 0.137  -0.058 2.041  "O2'"  RT 12 
RT "C1'"  C1*  C 0 1 N N R 10.520 150.524 21.754 1.373  1.543  0.675  "C1'"  RT 13 
RT N1     N1   N 0 1 N N N 10.847 149.651 22.907 0.452  2.524  0.177  N1     RT 14 
RT C2     C2   C 0 1 N N N 11.315 148.376 22.650 -0.300 3.336  1.055  C2     RT 15 
RT O2     O2   O 0 1 N N N 11.455 147.929 21.522 -0.225 3.269  2.283  O2     RT 16 
RT N3     N3   N 0 1 N N N 11.615 147.640 23.773 -1.159 4.248  0.431  N3     RT 17 
RT C4     C4   C 0 1 N N N 11.492 148.038 25.095 -1.338 4.427  -0.932 C4     RT 18 
RT O4     O4   O 0 1 N N N 11.803 147.263 26.001 -2.112 5.251  -1.413 O4     RT 19 
RT C5     C5   C 0 1 N N N 10.988 149.383 25.290 -0.514 3.537  -1.792 C5     RT 20 
RT C5M    C5M  C 0 1 N N N 10.821 149.901 26.685 -0.651 3.669  -3.275 C5M    RT 21 
RT C6     C6   C 0 1 N N N 10.694 150.110 24.202 0.309  2.663  -1.199 C6     RT 22 
RT HOP3   3HOP H 0 0 N N N 6.937  154.006 25.215 0.799  0.616  -5.443 HOP3   RT 23 
RT HOP2   2HOP H 0 0 N N N 0.764  -0.515  0.230  2.886  -1.617 -5.563 HOP2   RT 24 
RT "H5'"  1H5* H 0 1 N N N 10.435 154.252 23.104 1.229  -0.035 -2.051 "H5'"  RT 25 
RT "H5''" 2H5* H 0 0 N N N 8.646  154.324 22.949 2.428  -1.352 -2.133 "H5''" RT 26 
RT "H4'"  H4*  H 0 1 N N N 9.494  153.237 21.073 3.804  -0.139 -0.410 "H4'"  RT 27 
RT "H3'"  H3*  H 0 1 N N N 8.102  151.366 23.047 1.675  -1.764 0.277  "H3'"  RT 28 
RT "HO3'" H3T  H 0 0 N Y N 6.589  152.232 22.010 3.447  -0.153 1.628  "HO3'" RT 29 
RT "H2'"  H2*  H 0 1 N N N 8.546  149.495 21.516 -0.000 0.004  -0.000 "H2'"  RT 30 
RT "HO2'" 2HO* H 0 0 N N N 8.100  150.634 19.618 -0.494 0.669  2.185  "HO2'" RT 31 
RT "H1'"  H1*  H 0 1 N N N 11.142 150.180 20.915 1.754  1.910  1.633  "H1'"  RT 32 
RT H3     H3   H 0 1 N N N 11.960 146.714 23.618 -1.709 4.843  1.045  H3     RT 33 
RT H71    1H5M H 0 1 N N N 10.228 149.185 27.273 -1.057 2.748  -3.690 H71    RT 34 
RT H72    2H5M H 0 1 N N N 10.302 150.871 26.656 0.324  3.866  -3.719 H72    RT 35 
RT H73    3H5M H 0 1 N N N 11.810 150.028 27.150 -1.320 4.497  -3.510 H73    RT 36 
RT H6     H6   H 0 1 N N N 10.316 151.111 24.346 0.928  1.995  -1.790 H6     RT 37 
# 
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 
RT OP3   P      SING N N 1  
RT OP3   HOP3   SING N N 2  
RT P     OP1    DOUB N N 3  
RT P     OP2    SING N N 4  
RT P     "O5'"  SING N N 5  
RT OP2   HOP2   SING N N 6  
RT "O5'" "C5'"  SING N N 7  
RT "C5'" "C4'"  SING N N 8  
RT "C5'" "H5'"  SING N N 9  
RT "C5'" "H5''" SING N N 10 
RT "C4'" "O4'"  SING N N 11 
RT "C4'" "C3'"  SING N N 12 
RT "C4'" "H4'"  SING N N 13 
RT "O4'" "C1'"  SING N N 14 
RT "C3'" "O3'"  SING N N 15 
RT "C3'" "C2'"  SING N N 16 
RT "C3'" "H3'"  SING N N 17 
RT "O3'" "HO3'" SING N N 18 
RT "C2'" "O2'"  SING N N 19 
RT "C2'" "C1'"  SING N N 20 
RT "C2'" "H2'"  SING N N 21 
RT "O2'" "HO2'" SING N N 22 
RT "C1'" N1     SING N N 23 
RT "C1'" "H1'"  SING N N 24 
RT N1    C2     SING N N 25 
RT N1    C6     SING N N 26 
RT C2    O2     DOUB N N 27 
RT C2    N3     SING N N 28 
RT N3    C4     SING N N 29 
RT N3    H3     SING N N 30 
RT C4    O4     DOUB N N 31 
RT C4    C5     SING N N 32 
RT C5    C5M    SING N N 33 
RT C5    C6     DOUB N N 34 
RT C5M   H71    SING N N 35 
RT C5M   H72    SING N N 36 
RT C5M   H73    SING N N 37 
RT C6    H6     SING N N 38 
# 
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 
RT SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O"                                                                                                                          
RT InChI            InChI                1.02b "InChI=1/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1/f/h11,17-18H" 
RT InChIKey         InChI                1.02b IGWHDMPTQKSDTL-KNTCMURSDW                                                                                                                                             
RT SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O"                                                                                                      
RT SMILES           CACTVS               3.341 "CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O"                                                                                                            
RT 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)O"                                                                                                      
RT SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(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 
RT "SYSTEMATIC NAME" ACDLabs              10.04 
;5-methyluridine 5'-(dihydrogen phosphate)
;
RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
