data_2MU
# 
_chem_comp.id                                    2MU 
_chem_comp.name                                  "2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H17 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                     2000-08-09 
_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                        352.234 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     2MU 
_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        1FIR 
_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 
2MU N1     N1   N 0 1 N N N -17.758 54.422 19.313 -0.089 -0.362 -2.107 N1     2MU 1  
2MU C2     C2   C 0 1 N N N -16.446 54.101 19.165 -0.777 0.789  -2.002 C2     2MU 2  
2MU N3     N3   N 0 1 N N N -16.131 53.512 17.972 -1.628 1.177  -2.969 N3     2MU 3  
2MU C4     C4   C 0 1 N N N -16.995 53.193 16.956 -1.813 0.408  -4.061 C4     2MU 4  
2MU C5     C5   C 0 1 N N N -18.375 53.479 17.216 -1.100 -0.808 -4.182 C5     2MU 5  
2MU C5M    C5M  C 0 1 N N N -19.398 53.098 16.195 -1.288 -1.687 -5.392 C5M    2MU 6  
2MU C6     C6   C 0 1 N N N -18.688 54.075 18.368 -0.248 -1.171 -3.199 C6     2MU 7  
2MU O2     O2   O 0 1 N N N -15.622 54.313 20.034 -0.620 1.493  -1.023 O2     2MU 8  
2MU O4     O4   O 0 1 N N N -16.567 52.717 15.921 -2.587 0.756  -4.935 O4     2MU 9  
2MU "C1'"  C1*  C 0 1 N N R -18.116 55.208 20.497 0.833  -0.756 -1.040 "C1'"  2MU 10 
2MU "C2'"  C2*  C 0 1 N N R -17.881 56.691 20.189 1.884  0.353  -0.784 "C2'"  2MU 11 
2MU "O2'"  O2*  O 0 1 N N N -17.512 57.446 21.321 3.000  0.213  -1.665 "O2'"  2MU 12 
2MU "C3'"  C3*  C 0 1 N N R -19.242 57.095 19.663 2.299  0.076  0.681  "C3'"  2MU 13 
2MU "C4'"  C4*  C 0 1 N N R -20.180 56.313 20.562 1.128  -0.743 1.256  "C4'"  2MU 14 
2MU "O3'"  O3*  O 0 1 N N N -19.419 58.478 19.821 3.510  -0.680 0.723  "O3'"  2MU 15 
2MU "O4'"  O4*  O 0 1 N N N -19.504 55.048 20.747 0.138  -0.860 0.220  "O4'"  2MU 16 
2MU "C5'"  C5*  C 0 1 N N N -21.556 56.056 20.003 0.534  -0.022 2.468  "C5'"  2MU 17 
2MU "O5'"  O5*  O 0 1 N N N -21.465 55.436 18.726 -0.550 -0.788 2.995  "O5'"  2MU 18 
2MU "C6'"  C6*  C 0 1 N N N -16.359 56.736 21.756 3.559  1.517  -1.834 "C6'"  2MU 19 
2MU P      P    P 0 1 N N N -22.787 54.959 17.973 -1.123 0.024  4.260  P      2MU 20 
2MU OP1    O1P  O 0 1 N N N -22.439 54.402 16.630 -1.588 1.358  3.820  OP1    2MU 21 
2MU OP2    O2P  O 0 1 N N N -23.798 56.047 18.085 -2.355 -0.786 4.906  OP2    2MU 22 
2MU OP3    O3P  O 0 1 N Y N -23.294 53.721 18.843 0.040  0.197  5.359  OP3    2MU 23 
2MU HN3    HN3  H 0 1 N N N -15.147 53.286 17.824 -2.113 2.012  -2.879 HN3    2MU 24 
2MU HM51   1HM5 H 0 0 N N N -20.471 53.320 16.397 -2.010 -1.226 -6.067 HM51   2MU 25 
2MU HM52   2HM5 H 0 0 N N N -19.115 53.551 15.216 -0.335 -1.807 -5.906 HM52   2MU 26 
2MU HM53   3HM5 H 0 0 N N N -19.292 52.011 15.969 -1.657 -2.664 -5.078 HM53   2MU 27 
2MU H6     H6   H 0 1 N N N -19.755 54.288 18.545 0.304  -2.096 -3.274 H6     2MU 28 
2MU "H1'"  H1*  H 0 1 N N N -17.507 54.874 21.369 1.323  -1.698 -1.287 "H1'"  2MU 29 
2MU "H2'"  H2*  H 0 1 N N N -17.034 56.868 19.485 1.436  1.342  -0.880 "H2'"  2MU 30 
2MU "H3'"  H3*  H 0 1 N N N -19.400 56.886 18.579 2.416  1.011  1.228  "H3'"  2MU 31 
2MU "H4'"  H4*  H 0 1 N N N -20.372 56.900 21.489 1.476  -1.733 1.549  "H4'"  2MU 32 
2MU "HO3'" *HO3 H 0 0 N Y N -20.273 58.731 19.490 3.719  -0.822 1.656  "HO3'" 2MU 33 
2MU "H5'"  1H5* H 0 1 N N N -22.186 55.464 20.707 1.302  0.094  3.233  "H5'"  2MU 34 
2MU "H5''" 2H5* H 0 0 N N N -22.171 56.985 19.970 0.171  0.960  2.165  "H5''" 2MU 35 
2MU "H6'1" 1H6* H 0 0 N N N -16.067 57.333 22.651 4.418  1.460  -2.503 "H6'1" 2MU 36 
2MU "H6'2" 2H6* H 0 0 N N N -16.506 55.645 21.934 2.809  2.181  -2.263 "H6'2" 2MU 37 
2MU "H6'3" 3H6* H 0 0 N N N -15.561 56.601 20.988 3.877  1.904  -0.866 "H6'3" 2MU 38 
2MU HOP2   2HOP H 0 0 N N N -24.585 55.762 17.636 -2.668 -0.266 5.659  HOP2   2MU 39 
2MU HOP3   3HOP H 0 0 N N N -24.081 53.436 18.394 0.313  -0.692 5.619  HOP3   2MU 40 
# 
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 
2MU N1    C2     SING N N 1  
2MU N1    C6     SING N N 2  
2MU N1    "C1'"  SING N N 3  
2MU C2    N3     SING N N 4  
2MU C2    O2     DOUB N N 5  
2MU N3    C4     SING N N 6  
2MU N3    HN3    SING N N 7  
2MU C4    C5     SING N N 8  
2MU C4    O4     DOUB N N 9  
2MU C5    C5M    SING N N 10 
2MU C5    C6     DOUB N N 11 
2MU C5M   HM51   SING N N 12 
2MU C5M   HM52   SING N N 13 
2MU C5M   HM53   SING N N 14 
2MU C6    H6     SING N N 15 
2MU "C1'" "C2'"  SING N N 16 
2MU "C1'" "O4'"  SING N N 17 
2MU "C1'" "H1'"  SING N N 18 
2MU "C2'" "O2'"  SING N N 19 
2MU "C2'" "C3'"  SING N N 20 
2MU "C2'" "H2'"  SING N N 21 
2MU "O2'" "C6'"  SING N N 22 
2MU "C3'" "C4'"  SING N N 23 
2MU "C3'" "O3'"  SING N N 24 
2MU "C3'" "H3'"  SING N N 25 
2MU "C4'" "O4'"  SING N N 26 
2MU "C4'" "C5'"  SING N N 27 
2MU "C4'" "H4'"  SING N N 28 
2MU "O3'" "HO3'" SING N N 29 
2MU "C5'" "O5'"  SING N N 30 
2MU "C5'" "H5'"  SING N N 31 
2MU "C5'" "H5''" SING N N 32 
2MU "O5'" P      SING N N 33 
2MU "C6'" "H6'1" SING N N 34 
2MU "C6'" "H6'2" SING N N 35 
2MU "C6'" "H6'3" SING N N 36 
2MU P     OP1    DOUB N N 37 
2MU P     OP2    SING N N 38 
2MU P     OP3    SING N N 39 
2MU OP2   HOP2   SING N N 40 
2MU OP3   HOP3   SING N N 41 
# 
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 
2MU SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OC)COP(=O)(O)O"                                                                                                                              
2MU InChI            InChI                1.02b "InChI=1/C11H17N2O9P/c1-5-3-13(11(16)12-9(5)15)10-8(20-2)7(14)6(22-10)4-21-23(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8-,10-/m1/s1/f/h12,17-18H" 
2MU InChIKey         InChI                1.02b AMKCISYJIZUJJQ-APOMZENIDR                                                                                                                                                  
2MU SMILES_CANONICAL CACTVS               3.341 "CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O"                                                                                                          
2MU SMILES           CACTVS               3.341 "CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O"                                                                                                                
2MU 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)OC"                                                                                                          
2MU SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OC"                                                                                                                            
# 
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 
2MU "SYSTEMATIC NAME" ACDLabs              10.04 
;5-methyl-2'-O-methyluridine 5'-(dihydrogen phosphate)
;
2MU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
