data_0U1
# 
_chem_comp.id                                    0U1 
_chem_comp.name                                  "2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "L-RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N2 O8 P Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-23 
_chem_comp.pdbx_modified_date                    2015-04-24 
_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                        401.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0U1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4R8I 
_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 
0U1 P      P      P  0 1 N N N 18.096 -44.446 -45.632 -4.820 0.193  -0.139 P      0U1 1  
0U1 "O5'"  "O5'"  O  0 1 N N N 16.545 -44.715 -46.026 -3.359 -0.138 0.450  "O5'"  0U1 2  
0U1 "C5'"  "C5'"  C  0 1 N N N 16.110 -45.539 -47.125 -2.380 -0.886 -0.273 "C5'"  0U1 3  
0U1 "C4'"  "C4'"  C  0 1 N N S 14.616 -45.282 -47.388 -1.111 -1.016 0.572  "C4'"  0U1 4  
0U1 "O4'"  "O4'"  O  0 1 N N N 14.444 -43.845 -47.555 -0.494 0.273  0.729  "O4'"  0U1 5  
0U1 "C3'"  "C3'"  C  0 1 N N S 13.792 -45.641 -46.149 -0.095 -1.926 -0.144 "C3'"  0U1 6  
0U1 "O3'"  "O3'"  O  0 1 N N N 13.314 -47.018 -46.185 0.210  -3.067 0.661  "O3'"  0U1 7  
0U1 "C2'"  "C2'"  C  0 1 N N S 12.628 -44.617 -46.156 1.157  -1.033 -0.319 "C2'"  0U1 8  
0U1 "C1'"  "C1'"  C  0 1 N N S 13.257 -43.375 -46.803 0.933  0.056  0.761  "C1'"  0U1 9  
0U1 N1     N1     N  0 1 N N N 13.487 -42.304 -45.783 1.650  1.285  0.411  N1     0U1 10 
0U1 C2     C2     C  0 1 N N N 12.515 -41.390 -45.525 0.957  2.408  0.149  C2     0U1 11 
0U1 O2     O2     O  0 1 N N N 11.439 -41.423 -46.126 -0.257 2.391  0.205  O2     0U1 12 
0U1 N3     N3     N  0 1 N N N 12.729 -40.384 -44.555 1.590  3.551  -0.175 N3     0U1 13 
0U1 C4     C4     C  0 1 N N N 13.957 -40.310 -43.855 2.936  3.588  -0.241 C4     0U1 14 
0U1 O4     O4     O  0 1 N N N 14.146 -39.432 -43.010 3.509  4.622  -0.534 O4     0U1 15 
0U1 C5     C5     C  0 1 N N N 14.959 -41.250 -44.119 3.677  2.413  0.033  C5     0U1 16 
0U1 C6     C6     C  0 1 N N N 14.718 -42.237 -45.080 3.017  1.281  0.360  C6     0U1 17 
0U1 OP1    OP1    O  0 1 N N N 18.149 -43.941 -44.253 -5.489 -1.066 -0.537 OP1    0U1 18 
0U1 OP2    OP2    O  0 1 N N N 18.934 -45.579 -46.045 -5.699 0.934  0.989  OP2    0U1 19 
0U1 SE     SE     SE 0 0 N N N 10.998 -45.092 -47.200 2.796  -2.047 0.038  SE     0U1 20 
0U1 CSE    CSE    C  0 1 N N N 11.515 -44.433 -48.987 2.691  -3.428 -1.349 CSE    0U1 21 
0U1 "H5'"  "H5'"  H  0 1 N N N 16.262 -46.599 -46.873 -2.772 -1.878 -0.495 "H5'"  0U1 22 
0U1 "H5''" "H5''" H  0 0 N N N 16.691 -45.289 -48.025 -2.144 -0.372 -1.205 "H5''" 0U1 23 
0U1 "H4'"  "H4'"  H  0 1 N N N 14.270 -45.845 -48.268 -1.357 -1.433 1.549  "H4'"  0U1 24 
0U1 "H3'"  "H3'"  H  0 1 N N N 14.404 -45.477 -45.250 -0.480 -2.237 -1.115 "H3'"  0U1 25 
0U1 "HO3'" "HO3'" H  0 0 N Y N 12.809 -47.199 -45.401 -0.553 -3.630 0.849  "HO3'" 0U1 26 
0U1 "H2'"  "H2'"  H  0 1 N N N 12.285 -44.403 -45.133 1.184  -0.592 -1.316 "H2'"  0U1 27 
0U1 "H1'"  "H1'"  H  0 1 N N N 12.530 -42.988 -47.532 1.245  -0.306 1.741  "H1'"  0U1 28 
0U1 H3     H3     H  0 1 N N N 12.007 -39.719 -44.362 1.075  4.352  -0.362 H3     0U1 29 
0U1 H5     H5     H  0 1 N N N 15.900 -41.214 -43.591 4.756  2.423  -0.016 H5     0U1 30 
0U1 H6     H6     H  0 1 N N N 15.487 -42.965 -45.292 3.566  0.377  0.577  H6     0U1 31 
0U1 HOP2   HOP2   H  0 0 N N N 19.454 -45.874 -45.307 -6.593 1.164  0.702  HOP2   0U1 32 
0U1 HC1    HC1    H  0 1 N N N 10.699 -44.625 -49.699 3.557  -4.085 -1.274 HC1    0U1 33 
0U1 HC2    HC2    H  0 1 N N N 11.710 -43.352 -48.937 1.780  -4.011 -1.213 HC2    0U1 34 
0U1 HC3    HC3    H  0 1 N N N 12.424 -44.955 -49.321 2.677  -2.956 -2.331 HC3    0U1 35 
0U1 OP3    OP3    O  0 1 N Y N ?      ?       ?       -4.676 1.153  -1.424 OP3    0U1 36 
0U1 HOP3   HOP3   H  0 0 N Y N ?      ?       ?       -4.246 1.999  -1.237 HOP3   0U1 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 
0U1 CSE   SE     SING N N 1  
0U1 "O4'" "C4'"  SING N N 2  
0U1 "O4'" "C1'"  SING N N 3  
0U1 "C4'" "C5'"  SING N N 4  
0U1 "C4'" "C3'"  SING N N 5  
0U1 SE    "C2'"  SING N N 6  
0U1 "C5'" "O5'"  SING N N 7  
0U1 "C1'" "C2'"  SING N N 8  
0U1 "C1'" N1     SING N N 9  
0U1 "O3'" "C3'"  SING N N 10 
0U1 "C2'" "C3'"  SING N N 11 
0U1 O2    C2     DOUB N N 12 
0U1 OP2   P      SING N N 13 
0U1 "O5'" P      SING N N 14 
0U1 N1    C2     SING N N 15 
0U1 N1    C6     SING N N 16 
0U1 P     OP1    DOUB N N 17 
0U1 C2    N3     SING N N 18 
0U1 C6    C5     DOUB N N 19 
0U1 N3    C4     SING N N 20 
0U1 C5    C4     SING N N 21 
0U1 C4    O4     DOUB N N 22 
0U1 "C5'" "H5'"  SING N N 23 
0U1 "C5'" "H5''" SING N N 24 
0U1 "C4'" "H4'"  SING N N 25 
0U1 "C3'" "H3'"  SING N N 26 
0U1 "O3'" "HO3'" SING N N 27 
0U1 "C2'" "H2'"  SING N N 28 
0U1 "C1'" "H1'"  SING N N 29 
0U1 N3    H3     SING N N 30 
0U1 C5    H5     SING N N 31 
0U1 C6    H6     SING N N 32 
0U1 OP2   HOP2   SING N N 33 
0U1 CSE   HC1    SING N N 34 
0U1 CSE   HC2    SING N N 35 
0U1 CSE   HC3    SING N N 36 
0U1 P     OP3    SING N N 37 
0U1 OP3   HOP3   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 
0U1 SMILES           ACDLabs              12.01 "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C([Se]C)C2O"                                                                                                             
0U1 InChI            InChI                1.03  "InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1" 
0U1 InChIKey         InChI                1.03  PADIGPKUSVFCBC-ZITKLIBNSA-N                                                                                                                                 
0U1 SMILES_CANONICAL CACTVS               3.385 "C[Se][C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=O)NC2=O"                                                                                           
0U1 SMILES           CACTVS               3.385 "C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O"                                                                                                 
0U1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[Se][C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O"                                                                                             
0U1 SMILES           "OpenEye OEToolkits" 1.7.6 "C[Se]C1C(C(OC1N2C=CC(=O)NC2=O)COP(=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 
0U1 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione"                                     
0U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3S,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-methylselanyl-3-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 
0U1 "Create component" 2014-10-23 RCSB 
0U1 "Initial release"  2015-04-29 RCSB 
# 
