data_U34
# 
_chem_comp.id                                    U34 
_chem_comp.name                                  
;URIDINE 5'-MONOMETHYLPHOSPHATE
;
_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                     2000-04-17 
_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                        338.208 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     U34 
_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        1B2M 
_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 
U34 OXT    OXT  O 0 1 N N N ?      ?      ?      2.463  0.184  -4.238 OXT    U34 1  
U34 O3P    O3P  O 0 1 N Y N 7.314  25.542 -0.545 4.800  -1.332 -3.711 O3P    U34 2  
U34 P      P    P 0 1 N N N 7.051  27.008 -0.395 4.765  0.182  -3.142 P      U34 3  
U34 O1P    O1P  O 0 1 N N N 8.012  27.942 -0.984 5.581  0.412  -1.905 O1P    U34 4  
U34 O2P    O2P  O 0 1 N N N 6.965  27.351 1.170  5.209  1.055  -4.429 O2P    U34 5  
U34 "C5'"  C5*  C 0 1 N N N 4.912  28.701 -1.349 2.282  -0.292 -1.921 "C5'"  U34 6  
U34 "C4'"  C4*  C 0 1 N N R 3.481  28.761 -1.784 2.725  0.023  -0.498 "C4'"  U34 7  
U34 "O4'"  O4*  O 0 1 N N N 2.934  30.076 -1.566 2.470  1.422  -0.246 "O4'"  U34 8  
U34 "C3'"  C3*  C 0 1 N N S 3.344  28.433 -3.277 1.940  -0.742 0.560  "C3'"  U34 9  
U34 "O3'"  O3*  O 0 1 N N N 2.509  27.278 -3.460 2.742  -0.809 1.739  "O3'"  U34 10 
U34 "C2'"  C2*  C 0 1 N N R 2.713  29.679 -3.896 0.748  0.163  0.786  "C2'"  U34 11 
U34 "O2'"  O2*  O 0 1 N N N 1.735  29.329 -4.862 0.137  -0.058 2.041  "O2'"  U34 12 
U34 "C1'"  C1*  C 0 1 N N R 2.110  30.406 -2.702 1.373  1.543  0.675  "C1'"  U34 13 
U34 N1     N1   N 0 1 N N N 2.045  31.860 -2.872 0.452  2.524  0.177  N1     U34 14 
U34 C2     C2   C 0 1 N N N 0.840  32.477 -2.573 -0.301 3.338  1.055  C2     U34 15 
U34 O2     O2   O 0 1 N N N -0.180 31.841 -2.326 -0.226 3.271  2.284  O2     U34 16 
U34 N3     N3   N 0 1 N N N 0.837  33.851 -2.596 -1.161 4.252  0.431  N3     U34 17 
U34 C4     C4   C 0 1 N N N 1.914  34.659 -2.895 -1.338 4.427  -0.933 C4     U34 18 
U34 O4     O4   O 0 1 N N N 1.807  35.873 -2.817 -2.105 5.242  -1.435 O4     U34 19 
U34 C5     C5   C 0 1 N N N 3.135  33.939 -3.216 -0.516 3.539  -1.779 C5     U34 20 
U34 C      C    C 0 1 N N S 5.489  27.349 -1.096 3.021  0.525  -2.971 C      U34 21 
U34 C6     C6   C 0 1 N N N 3.163  32.583 -3.195 0.308  2.664  -1.199 C6     U34 22 
U34 HXT    HXT  H 0 1 N N N -0.850 0.185  -0.381 2.901  0.739  -4.906 HXT    U34 23 
U34 H3P    H3P  H 0 1 N N N 6.690  24.935 -0.162 5.669  -1.764 -3.856 H3P    U34 24 
U34 H2P    H2P  H 0 1 N N N 6.798  28.281 1.265  6.151  1.052  -4.702 H2P    U34 25 
U34 "H5'1" 1H5* H 0 0 N N N 5.548  29.244 -2.087 2.420  -1.361 -2.111 "H5'1" U34 26 
U34 "H5'2" 2H5* H 0 0 N N N 5.053  29.340 -0.446 1.206  -0.105 -2.007 "H5'2" U34 27 
U34 "H4'"  H4*  H 0 1 N N N 2.891  28.021 -1.194 3.804  -0.139 -0.410 "H4'"  U34 28 
U34 "H3'"  H3*  H 0 1 N N N 4.350  28.252 -3.723 1.675  -1.764 0.277  "H3'"  U34 29 
U34 HA     HA   H 0 1 N N N 2.424  27.075 -4.384 3.447  -0.153 1.628  HA     U34 30 
U34 "H2'"  H2*  H 0 1 N N N 3.502  30.311 -4.366 -0.000 0.004  -0.000 "H2'"  U34 31 
U34 HB     HB   H 0 1 N N N 1.343  30.104 -5.247 -0.494 0.669  2.185  HB     U34 32 
U34 "H1'"  H1*  H 0 1 N N N 1.080  30.017 -2.526 1.754  1.910  1.633  "H1'"  U34 33 
U34 H3     H3   H 0 1 N N N -0.043 34.316 -2.371 -1.712 4.848  1.042  H3     U34 34 
U34 H5     H5   H 0 1 N N N 4.047  34.500 -3.479 -0.601 3.619  -2.856 H5     U34 35 
U34 H      H    H 0 1 N N N 4.741  26.800 -0.477 2.853  1.595  -2.810 H      U34 36 
U34 H6     H6   H 0 1 N N N 4.099  32.055 -3.441 0.921  2.002  -1.802 H6     U34 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 
U34 OXT   C      SING N N 1  
U34 OXT   HXT    SING N N 2  
U34 O3P   P      SING N N 3  
U34 O3P   H3P    SING N N 4  
U34 P     O1P    DOUB N N 5  
U34 P     O2P    SING N N 6  
U34 P     C      SING N N 7  
U34 O2P   H2P    SING N N 8  
U34 "C5'" "C4'"  SING N N 9  
U34 "C5'" C      SING N N 10 
U34 "C5'" "H5'1" SING N N 11 
U34 "C5'" "H5'2" SING N N 12 
U34 "C4'" "O4'"  SING N N 13 
U34 "C4'" "C3'"  SING N N 14 
U34 "C4'" "H4'"  SING N N 15 
U34 "O4'" "C1'"  SING N N 16 
U34 "C3'" "O3'"  SING N N 17 
U34 "C3'" "C2'"  SING N N 18 
U34 "C3'" "H3'"  SING N N 19 
U34 "O3'" HA     SING N N 20 
U34 "C2'" "O2'"  SING N N 21 
U34 "C2'" "C1'"  SING N N 22 
U34 "C2'" "H2'"  SING N N 23 
U34 "O2'" HB     SING N N 24 
U34 "C1'" N1     SING N N 25 
U34 "C1'" "H1'"  SING N N 26 
U34 N1    C2     SING N N 27 
U34 N1    C6     SING N N 28 
U34 C2    O2     DOUB N N 29 
U34 C2    N3     SING N N 30 
U34 N3    C4     SING N N 31 
U34 N3    H3     SING N N 32 
U34 C4    O4     DOUB N N 33 
U34 C4    C5     SING N N 34 
U34 C5    C6     DOUB N N 35 
U34 C5    H5     SING N N 36 
U34 C     H      SING N N 37 
U34 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 
U34 SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC(O)P(=O)(O)O"                                                                                                                         
U34 InChI            InChI                1.02b "InChI=1/C10H15N2O9P/c13-5-1-2-12(10(17)11-5)9-8(16)7(15)4(21-9)3-6(14)22(18,19)20/h1-2,4,6-9,14-16H,3H2,(H,11,13,17)(H2,18,19,20)/t4-,6+,7-,8-,9-/m1/s1/f/h11,18-19H" 
U34 InChIKey         InChI                1.02b FLYSTTLIYFQZMI-JIGQPURPDL                                                                                                                                              
U34 SMILES_CANONICAL CACTVS               3.341 "O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)[P](O)(O)=O"                                                                                                    
U34 SMILES           CACTVS               3.341 "O[CH](C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[P](O)(O)=O"                                                                                                          
U34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CC(O)P(=O)(O)O)O)O"                                                                                                     
U34 SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CC(O)P(=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 
U34 "SYSTEMATIC NAME" ACDLabs              10.04 "1-[(6S)-5-deoxy-6-C-phosphono-beta-D-ribo-hexofuranosyl]pyrimidine-2,4(1H,3H)-dione"                      
U34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]-1-hydroxy-ethyl]phosphonic acid" 
# 
