data_ASU
# 
_chem_comp.id                                    ASU 
_chem_comp.name                                  "4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 O6 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-20 
_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                        230.176 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     ASU 
_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        1EMJ 
_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 
ASU P      P    P 0 1 N N N 19.759 2.196 14.281 0.174  0.081  -2.821 P      ASU 1  
ASU OP1    O1P  O 0 1 N N N 20.934 2.980 14.718 0.673  1.470  -2.707 OP1    ASU 2  
ASU OP2    O2P  O 0 1 N N N 19.955 0.885 13.620 1.070  -0.725 -3.888 OP2    ASU 3  
ASU OP3    O3P  O 0 1 N Y N 18.796 1.970 15.552 -1.358 0.101  -3.313 OP3    ASU 4  
ASU "O5'"  O5*  O 0 1 N N N 18.923 3.142 13.315 0.267  -0.641 -1.386 "O5'"  ASU 5  
ASU "S4'"  S4*  S 0 1 N N N 17.731 5.005 11.220 1.184  -0.382 1.633  "S4'"  ASU 6  
ASU "O1'"  O1*  O 0 1 N N N 15.716 6.161 10.115 1.512  0.058  4.286  "O1'"  ASU 7  
ASU "C2'"  C2*  C 0 1 N N N 15.758 3.714 10.126 -0.739 0.227  3.303  "C2'"  ASU 8  
ASU "C5'"  C5*  C 0 1 N N N 17.712 2.697 12.721 -0.543 0.117  -0.487 "C5'"  ASU 9  
ASU "C4'"  C4*  C 0 1 N N R 16.857 3.885 12.350 -0.498 -0.520 0.902  "C4'"  ASU 10 
ASU "C1'"  C1*  C 0 1 N N S 16.535 5.008 9.897  0.775  0.553  3.166  "C1'"  ASU 11 
ASU "C3'"  C3*  C 0 1 N N S 15.543 3.532 11.638 -1.369 0.279  1.901  "C3'"  ASU 12 
ASU "O3'"  O3*  O 0 1 N N N 14.493 4.350 12.147 -2.679 -0.289 1.948  "O3'"  ASU 13 
ASU HOP2   2HOP H 0 0 N N N 19.200 0.381 13.339 0.986  -0.260 -4.732 HOP2   ASU 14 
ASU HOP3   3HOP H 0 0 N N N 18.041 1.466 15.271 -1.644 -0.820 -3.374 HOP3   ASU 15 
ASU "HO'1" 1HO* H 0 0 N N N 15.078 6.162 9.410  2.445  0.241  4.108  "HO'1" ASU 16 
ASU "H2'"  1H2* H 0 1 N N N 14.802 3.681 9.551  -0.865 -0.768 3.727  "H2'"  ASU 17 
ASU "H2''" 2H2* H 0 0 N N N 16.250 2.831 9.655  -1.217 0.964  3.948  "H2''" ASU 18 
ASU "H5'"  1H5* H 0 1 N N N 17.894 2.023 11.851 -1.572 0.128  -0.848 "H5'"  ASU 19 
ASU "H5''" 2H5* H 0 0 N N N 17.166 1.975 13.372 -0.166 1.138  -0.431 "H5''" ASU 20 
ASU "H4'"  H4*  H 0 1 N N N 16.631 4.353 13.336 -0.817 -1.561 0.859  "H4'"  ASU 21 
ASU "H1'"  H1*  H 0 1 N N N 16.942 5.051 8.860  0.937  1.622  3.031  "H1'"  ASU 22 
ASU "H3'"  H3*  H 0 1 N N N 15.246 2.473 11.824 -1.436 1.316  1.573  "H3'"  ASU 23 
ASU "HO'3" 3HO* H 0 0 N N N 14.360 4.237 13.080 -3.198 0.253  2.557  "HO'3" ASU 24 
# 
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 
ASU P     OP1    DOUB N N 1  
ASU P     OP2    SING N N 2  
ASU P     OP3    SING N N 3  
ASU P     "O5'"  SING N N 4  
ASU OP2   HOP2   SING N N 5  
ASU OP3   HOP3   SING N N 6  
ASU "O5'" "C5'"  SING N N 7  
ASU "S4'" "C4'"  SING N N 8  
ASU "S4'" "C1'"  SING N N 9  
ASU "O1'" "C1'"  SING N N 10 
ASU "O1'" "HO'1" SING N N 11 
ASU "C2'" "C1'"  SING N N 12 
ASU "C2'" "C3'"  SING N N 13 
ASU "C2'" "H2'"  SING N N 14 
ASU "C2'" "H2''" SING N N 15 
ASU "C5'" "C4'"  SING N N 16 
ASU "C5'" "H5'"  SING N N 17 
ASU "C5'" "H5''" SING N N 18 
ASU "C4'" "C3'"  SING N N 19 
ASU "C4'" "H4'"  SING N N 20 
ASU "C1'" "H1'"  SING N N 21 
ASU "C3'" "O3'"  SING N N 22 
ASU "C3'" "H3'"  SING N N 23 
ASU "O3'" "HO'3" SING N N 24 
# 
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 
ASU SMILES           ACDLabs              10.04 "O=P(OCC1SC(O)CC1O)(O)O"                                                                             
ASU InChI            InChI                1.02b "InChI=1/C5H11O6PS/c6-3-1-5(7)13-4(3)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1/f/h8-9H" 
ASU InChIKey         InChI                1.02b LISKFBQBDFDUEX-RKYSHWLBDU                                                                            
ASU SMILES_CANONICAL CACTVS               3.341 "O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)S1"                                                           
ASU SMILES           CACTVS               3.341 "O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)S1"                                                                
ASU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](S[C@@H]1O)COP(=O)(O)O)O"                                                             
ASU SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(SC1O)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 
ASU "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-5-O-phosphono-4-thio-alpha-D-erythro-pentofuranose          
ASU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5S)-3,5-dihydroxythiolan-2-yl]methyl dihydrogen phosphate" 
# 
