data_CM0
# 
_chem_comp.id                                    CM0 
_chem_comp.name                                  
;5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE
;
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H15 N2 O12 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-21 
_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                        398.217 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     CM0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
CM0 P      P    P 0 1 N N N 202.275 104.585 7.132  3.360  -0.126 -4.293 P      CM0 1  
CM0 "O5'"  O5*  O 0 1 N N N 200.942 104.116 7.830  3.063  0.476  -2.819 "O5'"  CM0 2  
CM0 O3P    O3P  O 0 1 N Y N 202.275 103.708 5.778  3.999  -1.575 -3.970 O3P    CM0 3  
CM0 "C3'"  C3*  C 0 1 N N S 199.056 102.582 9.216  1.940  -0.742 0.560  "C3'"  CM0 4  
CM0 N1     N1   N 0 1 N N N 197.246 103.626 6.690  0.452  2.524  0.177  N1     CM0 5  
CM0 "C5'"  C5*  C 0 1 N N N 200.560 104.588 9.125  2.282  -0.292 -1.921 "C5'"  CM0 6  
CM0 O1P    O1P  O 0 1 N N N 202.166 106.017 6.731  4.194  0.752  -5.179 O1P    CM0 7  
CM0 O2P    O2P  O 0 1 N N N 203.398 104.119 8.016  1.890  -0.486 -4.863 O2P    CM0 8  
CM0 "C4'"  C4*  C 0 1 N N R 199.188 104.068 9.454  2.725  0.023  -0.498 "C4'"  CM0 9  
CM0 C2     C2   C 0 1 N N N 196.249 102.897 6.078  -0.285 3.323  1.081  C2     CM0 10 
CM0 C5     C5   C 0 1 N N N 198.336 104.214 4.581  -0.547 3.573  -1.748 C5     CM0 11 
CM0 "O4'"  O4*  O 0 1 N N N 198.226 104.666 8.553  2.470  1.422  -0.246 "O4'"  CM0 12 
CM0 "C2'"  C2*  C 0 1 N N R 197.580 102.401 8.898  0.748  0.163  0.786  "C2'"  CM0 13 
CM0 O2     O2   O 0 1 N N N 195.343 102.343 6.693  -0.190 3.234  2.307  O2     CM0 14 
CM0 N3     N3   N 0 1 N N N 196.345 102.835 4.709  -1.155 4.247  0.489  N3     CM0 15 
CM0 C4     C4   C 0 1 N N N 197.306 103.411 3.876  -1.357 4.448  -0.868 C4     CM0 16 
CM0 O4     O4   O 0 1 N N N 197.181 103.176 2.686  -2.137 5.275  -1.332 O4     CM0 17 
CM0 C6     C6   C 0 1 N N N 198.216 104.252 5.928  0.286  2.687  -1.194 C6     CM0 18 
CM0 C7     C7   C 0 1 N N N 199.695 104.905 2.412  0.116  2.842  -3.846 C7     CM0 19 
CM0 C8     C8   C 0 1 N N N 198.900 104.216 1.337  -0.090 3.072  -5.318 C8     CM0 20 
CM0 O5     O5   O 0 1 N N N 199.298 104.811 3.885  -0.699 3.721  -3.107 O5     CM0 21 
CM0 O8     O8   O 0 1 N N N 197.859 104.826 0.682  0.714  2.250  -6.038 O8     CM0 22 
CM0 "C1'"  C1*  C 0 1 N N R 197.254 103.709 8.166  1.373  1.543  0.675  "C1'"  CM0 23 
CM0 "O2'"  O2*  O 0 1 N N N 196.798 102.271 10.067 0.137  -0.058 2.041  "O2'"  CM0 24 
CM0 O9     O9   O 0 1 N N N 199.193 103.063 1.046  -0.863 3.877  -5.814 O9     CM0 25 
CM0 "O3'"  O3*  O 0 1 N N N 199.484 101.861 10.334 2.742  -0.809 1.739  "O3'"  CM0 26 
CM0 H2P    H2P  H 0 1 N N N 204.189 104.021 7.499  1.805  -0.809 -5.786 H2P    CM0 27 
CM0 H3P    H3P  H 0 1 N N N 202.275 104.287 5.025  4.354  -2.113 -4.710 H3P    CM0 28 
CM0 "H5'1" 1H5* H 0 0 N N N 201.280 104.229 9.875  1.229  -0.035 -2.051 "H5'1" CM0 29 
CM0 "H5'2" 2H5* H 0 0 N N N 200.550 105.688 9.130  2.428  -1.352 -2.133 "H5'2" CM0 30 
CM0 "H4'"  H4*  H 0 1 N N N 199.018 104.306 10.514 3.804  -0.139 -0.410 "H4'"  CM0 31 
CM0 "H3'"  H3*  H 0 1 N N N 199.686 102.201 8.399  1.675  -1.764 0.277  "H3'"  CM0 32 
CM0 "H1'"  H1*  H 0 1 N N N 196.226 103.978 8.452  1.754  1.910  1.633  "H1'"  CM0 33 
CM0 "H2'"  H2*  H 0 1 N N N 197.368 101.490 8.319  -0.000 0.004  -0.000 "H2'"  CM0 34 
CM0 H6     H6   H 0 1 N N N 198.954 104.831 6.464  0.894  2.032  -1.811 H6     CM0 35 
CM0 H3     H3   H 0 1 N N N 195.632 102.307 4.248  -1.695 4.832  1.120  H3     CM0 36 
CM0 H7C1   1H7C H 0 0 N N N 200.708 104.480 2.350  1.160  3.045  -3.590 H7C1   CM0 37 
CM0 H7C2   2H7C H 0 0 N N N 199.540 105.970 2.185  -0.143 1.812  -3.586 H7C2   CM0 38 
CM0 H8     H8   H 0 1 N N N 197.486 104.223 0.049  0.600  2.380  -7.003 H8     CM0 39 
CM0 HA     HA   H 0 1 N N N 197.367 102.242 10.827 -0.481 0.678  2.194  HA     CM0 40 
CM0 HB     HB   H 0 1 N N N 199.581 100.945 10.102 3.448  -0.154 1.628  HB     CM0 41 
# 
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 
CM0 P     "O5'"  SING N N 1  
CM0 P     O3P    SING N N 2  
CM0 "O5'" "C5'"  SING N N 3  
CM0 P     O1P    DOUB N N 4  
CM0 P     O2P    SING N N 5  
CM0 "C3'" "C4'"  SING N N 6  
CM0 "C5'" "C4'"  SING N N 7  
CM0 N1    C2     SING N N 8  
CM0 "C4'" "O4'"  SING N N 9  
CM0 "C3'" "C2'"  SING N N 10 
CM0 C2    O2     DOUB N N 11 
CM0 C2    N3     SING N N 12 
CM0 C5    C4     SING N N 13 
CM0 N3    C4     SING N N 14 
CM0 C4    O4     DOUB N N 15 
CM0 C5    C6     DOUB N N 16 
CM0 N1    C6     SING N N 17 
CM0 C7    C8     SING N N 18 
CM0 C5    O5     SING N N 19 
CM0 C7    O5     SING N N 20 
CM0 C8    O8     SING N N 21 
CM0 N1    "C1'"  SING N N 22 
CM0 "C2'" "C1'"  SING N N 23 
CM0 "O4'" "C1'"  SING N N 24 
CM0 "C2'" "O2'"  SING N N 25 
CM0 C8    O9     DOUB N N 26 
CM0 "C3'" "O3'"  SING N N 27 
CM0 O2P   H2P    SING N N 28 
CM0 O3P   H3P    SING N N 29 
CM0 "C5'" "H5'1" SING N N 30 
CM0 "C5'" "H5'2" SING N N 31 
CM0 "C4'" "H4'"  SING N N 32 
CM0 "C3'" "H3'"  SING N N 33 
CM0 "C1'" "H1'"  SING N N 34 
CM0 "C2'" "H2'"  SING N N 35 
CM0 C6    H6     SING N N 36 
CM0 N3    H3     SING N N 37 
CM0 C7    H7C1   SING N N 38 
CM0 C7    H7C2   SING N N 39 
CM0 O8    H8     SING N N 40 
CM0 "O2'" HA     SING N N 41 
CM0 "O3'" HB     SING N N 42 
# 
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 
CM0 SMILES           ACDLabs              10.04 "O=C(O)COC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O"                                                                                                                                            
CM0 InChI            InChI                1.02b "InChI=1/C11H15N2O12P/c14-6(15)3-23-4-1-13(11(19)12-9(4)18)10-8(17)7(16)5(25-10)2-24-26(20,21)22/h1,5,7-8,10,16-17H,2-3H2,(H,14,15)(H,12,18,19)(H2,20,21,22)/t5-,7-,8-,10-/m1/s1/f/h12,14,20-21H" 
CM0 InChIKey         InChI                1.02b FRVLMVWBMGVDIG-YEHRPTQRDP                                                                                                                                                                         
CM0 SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O"                                                                                                                          
CM0 SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O"                                                                                                                                 
CM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)OCC(=O)O"                                                                                                                         
CM0 SMILES           "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)OCC(=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 
CM0 "SYSTEMATIC NAME" ACDLabs              10.04 
;5-(carboxymethoxy)uridine 5'-(dihydrogen phosphate)
;
CM0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxo-pyrimidin-5-yl]oxyethanoic acid" 
# 
