data_3MU
# 
_chem_comp.id                                    3MU 
_chem_comp.name                                  
;3-methyluridine 5'-(dihydrogen phosphate)
;
_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               U 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-18 
_chem_comp.pdbx_modified_date                    2011-12-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      UR3 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        338.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3MU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3IZV 
_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 
3MU P      P      P 0 1 N N N -0.106 -0.118 -0.040 4.414  -1.069 -0.109 P      3MU 1  
3MU N1     N1     N 0 1 N N N 5.708  -1.238 -2.783 -2.085 -0.018 -0.013 N1     3MU 2  
3MU C2     C2     C 0 1 N N N 7.050  -1.494 -2.984 -3.239 -0.020 -0.705 C2     3MU 3  
3MU O2     O2     O 0 1 N N N 7.901  -0.729 -2.463 -3.405 0.791  -1.595 O2     3MU 4  
3MU N3     N3     N 0 1 N N N 7.479  -2.563 -3.745 -4.211 -0.908 -0.426 N3     3MU 5  
3MU C4     C4     C 0 1 N N N 6.550  -3.411 -4.297 -4.042 -1.815 0.558  C4     3MU 6  
3MU O4     O4     O 0 1 N N N 6.868  -4.423 -4.969 -4.921 -2.619 0.811  O4     3MU 7  
3MU C5     C5     C 0 1 N N N 5.180  -3.174 -4.125 -2.833 -1.824 1.294  C5     3MU 8  
3MU C6     C6     C 0 1 N N N 4.786  -2.067 -3.365 -1.874 -0.922 0.993  C6     3MU 9  
3MU "C1'"  "C1'"  C 0 1 N N R 5.250  -0.090 -2.005 -1.043 0.956  -0.344 "C1'"  3MU 10 
3MU C10    C10    C 0 1 N N N 8.893  -2.818 -3.946 -5.459 -0.889 -1.194 C10    3MU 11 
3MU "C2'"  "C2'"  C 0 1 N N R 5.044  1.159  -2.886 -0.816 1.935  0.837  "C2'"  3MU 12 
3MU "O2'"  "O2'"  O 0 1 N N N 6.272  1.812  -3.200 -1.726 3.034  0.770  "O2'"  3MU 13 
3MU "C3'"  "C3'"  C 0 1 N N S 4.083  2.028  -2.055 0.638  2.406  0.593  "C3'"  3MU 14 
3MU "O3'"  "O3'"  O 0 1 N N N 4.760  3.084  -1.371 0.649  3.665  -0.082 "O3'"  3MU 15 
3MU "C4'"  "C4'"  C 0 1 N N R 3.450  1.026  -1.050 1.246  1.309  -0.303 "C4'"  3MU 16 
3MU "O4'"  "O4'"  O 0 1 N N N 3.971  -0.274 -1.370 0.237  0.303  -0.490 "O4'"  3MU 17 
3MU "C5'"  "C5'"  C 0 1 N N N 1.903  1.019  -1.103 2.470  0.697  0.382  "C5'"  3MU 18 
3MU "O5'"  "O5'"  O 0 1 N N N 1.381  0.159  -0.218 3.094  -0.235 -0.503 "O5'"  3MU 19 
3MU OP1    OP1    O 0 1 N N N -0.806 1.116  0.374  4.174  -1.808 1.150  OP1    3MU 20 
3MU OP2    OP2    O 0 1 N N N -0.677 -0.611 -1.350 4.761  -2.112 -1.286 OP2    3MU 21 
3MU H5     H5     H 0 1 N N N 4.445  -3.830 -4.568 -2.679 -2.542 2.085  H5     3MU 22 
3MU H6     H6     H 0 1 N N N 3.734  -1.862 -3.235 -0.945 -0.914 1.543  H6     3MU 23 
3MU "H1'"  "H1'"  H 0 1 N N N 6.005  0.152  -1.242 -1.303 1.503  -1.250 "H1'"  3MU 24 
3MU H10    H10    H 0 1 N N N 9.019  -3.710 -4.577 -5.362 -1.542 -2.061 H10    3MU 25 
3MU H10A   H10A   H 0 0 N N N 9.355  -1.951 -4.440 -6.278 -1.239 -0.565 H10A   3MU 26 
3MU H10B   H10B   H 0 0 N N N 9.377  -2.987 -2.973 -5.665 0.128  -1.526 H10B   3MU 27 
3MU "H2'"  "H2'"  H 0 1 N N N 4.531  0.854  -3.810 -0.902 1.418  1.793  "H2'"  3MU 28 
3MU "HO2'" "HO2'" H 0 0 N N N 6.097  2.573  -3.742 -1.624 3.674  1.488  "HO2'" 3MU 29 
3MU "H3'"  "H3'"  H 0 1 N N N 3.295  2.427  -2.710 1.181  2.475  1.536  "H3'"  3MU 30 
3MU "HO3'" "HO3'" H 0 0 N N N 4.132  3.593  -0.873 0.226  4.381  0.412  "HO3'" 3MU 31 
3MU "H4'"  "H4'"  H 0 1 N N N 3.761  1.313  -0.035 1.530  1.732  -1.266 "H4'"  3MU 32 
3MU "H5'"  "H5'"  H 0 1 N N N 1.534  2.030  -0.878 3.177  1.487  0.635  "H5'"  3MU 33 
3MU "H5'A" "H5'A" H 0 0 N N N 1.582  0.729  -2.114 2.158  0.183  1.291  "H5'A" 3MU 34 
3MU O9     O9     O 0 1 N N N -0.290 -1.184 1.013  5.649  -0.055 0.090  O9     3MU 35 
3MU H14    H14    H 0 1 N N N -1.368 -0.025 -1.635 5.547  -2.649 -1.116 H14    3MU 36 
3MU H15    H15    H 0 1 N N N -0.818 -0.840 1.724  5.863  0.464  -0.697 H15    3MU 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 
3MU P     "O5'"  SING N N 1  
3MU P     OP1    DOUB N N 2  
3MU P     OP2    SING N N 3  
3MU N1    C2     SING N N 4  
3MU N1    C6     SING N N 5  
3MU N1    "C1'"  SING N N 6  
3MU C2    O2     DOUB N N 7  
3MU C2    N3     SING N N 8  
3MU N3    C4     SING N N 9  
3MU N3    C10    SING N N 10 
3MU C4    O4     DOUB N N 11 
3MU C4    C5     SING N N 12 
3MU C5    C6     DOUB N N 13 
3MU C5    H5     SING N N 14 
3MU C6    H6     SING N N 15 
3MU "C1'" "C2'"  SING N N 16 
3MU "C1'" "O4'"  SING N N 17 
3MU "C1'" "H1'"  SING N N 18 
3MU C10   H10    SING N N 19 
3MU C10   H10A   SING N N 20 
3MU C10   H10B   SING N N 21 
3MU "C2'" "O2'"  SING N N 22 
3MU "C2'" "C3'"  SING N N 23 
3MU "C2'" "H2'"  SING N N 24 
3MU "O2'" "HO2'" SING N N 25 
3MU "C3'" "O3'"  SING N N 26 
3MU "C3'" "C4'"  SING N N 27 
3MU "C3'" "H3'"  SING N N 28 
3MU "O3'" "HO3'" SING N N 29 
3MU "C4'" "O4'"  SING N N 30 
3MU "C4'" "C5'"  SING N N 31 
3MU "C4'" "H4'"  SING N N 32 
3MU "C5'" "O5'"  SING N N 33 
3MU "C5'" "H5'"  SING N N 34 
3MU "C5'" "H5'A" SING N N 35 
3MU P     O9     SING N N 36 
3MU OP2   H14    SING N N 37 
3MU O9    H15    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 
3MU SMILES           ACDLabs              12.01 "O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C=C1)C)C(O)C2O"                                                                                                   
3MU InChI            InChI                1.03  "InChI=1S/C10H15N2O9P/c1-11-6(13)2-3-12(10(11)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H2,17,18,19)/t5-,7-,8-,9-/m1/s1" 
3MU InChIKey         InChI                1.03  KZSHODFDDQCIMT-ZOQUXTDFSA-N                                                                                                                      
3MU SMILES_CANONICAL CACTVS               3.370 "CN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O"                                                                                 
3MU SMILES           CACTVS               3.370 "CN1C(=O)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O"                                                                                       
3MU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                 
3MU SMILES           "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=CN(C1=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 
3MU "SYSTEMATIC NAME" ACDLabs              12.01 
;3-methyluridine 5'-(dihydrogen phosphate)
;
3MU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3MU "Create component"   2011-01-18 RCSB 
3MU "Modify descriptor"  2011-06-04 RCSB 
3MU "Obsolete component" 2011-12-06 RCSB 
# 
