data_4SU
# 
_chem_comp.id                                    4SU 
_chem_comp.name                                  "4-THIOURIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H13 N2 O8 P S" 
_chem_comp.mon_nstd_parent_comp_id               U 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         S4U 
_chem_comp.formula_weight                        340.247 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     4SU 
_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        1C0A 
_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 
4SU N1     N1   N 0 1 N N N 63.154 13.727 18.838 0.383  0.505  2.126  N1     4SU 1  
4SU C2     C2   C 0 1 N N N 64.392 13.288 19.235 -0.353 -0.614 2.243  C2     4SU 2  
4SU N3     N3   N 0 1 N N N 65.444 13.734 18.479 -1.082 -0.849 3.350  N3     4SU 3  
4SU C4     C4   C 0 1 N N N 65.393 14.561 17.376 -1.093 0.043  4.359  C4     4SU 4  
4SU C5     C5   C 0 1 N N N 64.064 14.981 17.022 -0.328 1.228  4.248  C5     4SU 5  
4SU C6     C6   C 0 1 N N N 63.015 14.557 17.746 0.398  1.438  3.130  C6     4SU 6  
4SU O2     O2   O 0 1 N N N 64.547 12.555 20.187 -0.353 -1.429 1.341  O2     4SU 7  
4SU S4     S4   S 0 1 N N N 66.471 14.892 16.753 -2.026 -0.252 5.764  S4     4SU 8  
4SU "C1'"  C1*  C 0 1 N N R 61.999 13.272 19.625 1.171  0.732  0.912  "C1'"  4SU 9  
4SU "C2'"  C2*  C 0 1 N N R 61.785 14.056 20.917 2.207  -0.397 0.724  "C2'"  4SU 10 
4SU "O2'"  O2*  O 0 1 N N N 61.255 13.167 21.876 3.490  0.011  1.201  "O2'"  4SU 11 
4SU "C3'"  C3*  C 0 1 N N S 60.724 15.065 20.500 2.244  -0.622 -0.803 "C3'"  4SU 12 
4SU "C4'"  C4*  C 0 1 N N R 59.879 14.273 19.518 1.225  0.396  -1.361 "C4'"  4SU 13 
4SU "O3'"  O3*  O 0 1 N N N 59.926 15.428 21.608 3.551  -0.356 -1.317 "O3'"  4SU 14 
4SU "O4'"  O4*  O 0 1 N N N 60.827 13.409 18.838 0.328  0.658  -0.258 "O4'"  4SU 15 
4SU "C5'"  C5*  C 0 1 N N N 59.164 15.117 18.500 0.458  -0.200 -2.542 "C5'"  4SU 16 
4SU "O5'"  O5*  O 0 1 N N N 60.122 15.869 17.763 -0.525 0.734  -2.991 "O5'"  4SU 17 
4SU P      P    P 0 1 N N N 59.736 17.216 17.019 -1.291 0.045  -4.229 P      4SU 18 
4SU OP1    O1P  O 0 1 N N N 61.010 17.801 16.545 -1.928 -1.211 -3.777 OP1    4SU 19 
4SU OP2    O2P  O 0 1 N N N 58.830 18.014 17.876 -2.420 1.048  -4.787 OP2    4SU 20 
4SU OP3    O3P  O 0 1 N Y N 58.930 16.738 15.732 -0.235 -0.279 -5.400 OP3    4SU 21 
4SU HN3    HN3  H 0 1 N N N 66.368 13.414 18.769 -1.604 -1.664 3.420  HN3    4SU 22 
4SU H5     H5   H 0 1 N N N 63.843 15.647 16.171 -0.325 1.954  5.047  H5     4SU 23 
4SU H6     H6   H 0 1 N N N 62.013 14.899 17.435 0.988  2.336  3.027  H6     4SU 24 
4SU "H1'"  H1*  H 0 1 N N N 62.207 12.213 19.905 1.669  1.700  0.959  "H1'"  4SU 25 
4SU "H2'"  H2*  H 0 1 N N N 62.698 14.527 21.348 1.881  -1.303 1.235  "H2'"  4SU 26 
4SU "HO2'" *HO2 H 0 0 N N N 61.121 13.655 22.680 4.105  -0.708 1.002  "HO2'" 4SU 27 
4SU "H3'"  H3*  H 0 1 N N N 61.154 16.005 20.082 1.939  -1.640 -1.047 "H3'"  4SU 28 
4SU "H4'"  H4*  H 0 1 N N N 59.071 13.735 20.067 1.733  1.312  -1.663 "H4'"  4SU 29 
4SU "HO3'" *HO3 H 0 0 N Y N 59.263 16.057 21.347 4.147  -1.001 -0.913 "HO3'" 4SU 30 
4SU "H5'"  1H5* H 0 1 N N N 58.500 14.512 17.839 1.151  -0.415 -3.355 "H5'"  4SU 31 
4SU "H5''" 2H5* H 0 0 N N N 58.380 15.763 18.960 -0.032 -1.121 -2.229 "H5''" 4SU 32 
4SU HOP2   2HOP H 0 0 N N N 58.598 18.820 17.430 -2.853 0.598  -5.525 HOP2   4SU 33 
4SU HOP3   3HOP H 0 0 N N N 58.698 17.544 15.286 0.156  0.564  -5.665 HOP3   4SU 34 
# 
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 
4SU N1    C2     SING N N 1  
4SU N1    C6     SING N N 2  
4SU N1    "C1'"  SING N N 3  
4SU C2    N3     SING N N 4  
4SU C2    O2     DOUB N N 5  
4SU N3    C4     SING N N 6  
4SU N3    HN3    SING N N 7  
4SU C4    C5     SING N N 8  
4SU C4    S4     DOUB N N 9  
4SU C5    C6     DOUB N N 10 
4SU C5    H5     SING N N 11 
4SU C6    H6     SING N N 12 
4SU "C1'" "C2'"  SING N N 13 
4SU "C1'" "O4'"  SING N N 14 
4SU "C1'" "H1'"  SING N N 15 
4SU "C2'" "O2'"  SING N N 16 
4SU "C2'" "C3'"  SING N N 17 
4SU "C2'" "H2'"  SING N N 18 
4SU "O2'" "HO2'" SING N N 19 
4SU "C3'" "C4'"  SING N N 20 
4SU "C3'" "O3'"  SING N N 21 
4SU "C3'" "H3'"  SING N N 22 
4SU "C4'" "O4'"  SING N N 23 
4SU "C4'" "C5'"  SING N N 24 
4SU "C4'" "H4'"  SING N N 25 
4SU "O3'" "HO3'" SING N N 26 
4SU "C5'" "O5'"  SING N N 27 
4SU "C5'" "H5'"  SING N N 28 
4SU "C5'" "H5''" SING N N 29 
4SU "O5'" P      SING N N 30 
4SU P     OP1    DOUB N N 31 
4SU P     OP2    SING N N 32 
4SU P     OP3    SING N N 33 
4SU OP2   HOP2   SING N N 34 
4SU OP3   HOP3   SING N N 35 
# 
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 
4SU SMILES           ACDLabs              10.04 "S=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O"                                                                                                                       
4SU InChI            InChI                1.02b "InChI=1/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1/f/h10,15-16H" 
4SU InChIKey         InChI                1.02b CKTAUHRBDDXUDJ-UXSWHZTODX                                                                                                                                         
4SU SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O"                                                                                                    
4SU SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O"                                                                                                           
4SU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                                   
4SU SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=S)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 
4SU "SYSTEMATIC NAME" ACDLabs              10.04 "1-(5-O-phosphono-beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one"                               
4SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
