data_3DR
# 
_chem_comp.id                                    3DR 
_chem_comp.name                                  "1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C5 H11 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ABASIC DIDEOXYRIBOSE" 
_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                         ? 
_chem_comp.formula_weight                        198.111 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     3DR 
_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        1QUM 
_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 
3DR "O5'"  O5*  O 0 1 N N N 112.167 6.416  10.589 -0.442 0.550  -0.918 "O5'"  3DR 1  
3DR P      P    P 0 1 N N N 112.629 4.952  10.119 -0.015 -0.051 -2.349 P      3DR 2  
3DR OP1    O1P  O 0 1 N N N 114.115 4.865  10.298 -0.290 -1.505 -2.375 OP1    3DR 3  
3DR OP2    O2P  O 0 1 N N N 111.840 3.992  10.990 -0.861 0.675  -3.510 OP2    3DR 4  
3DR OP3    O3P  O 0 1 N Y N 112.197 4.879  8.655  1.556  0.202  -2.590 OP3    3DR 5  
3DR "C2'"  C2*  C 0 1 N N N 111.338 8.596  14.187 -0.260 -0.503 3.709  "C2'"  3DR 6  
3DR "C5'"  C5*  C 0 1 N N N 112.570 6.867  11.902 0.338  -0.131 0.065  "C5'"  3DR 7  
3DR "C4'"  C4*  C 0 1 N N R 112.284 8.336  12.033 -0.020 0.396  1.456  "C4'"  3DR 8  
3DR "O4'"  O4*  O 0 1 N N N 110.865 8.573  11.860 -1.415 0.144  1.745  "O4'"  3DR 9  
3DR "C1'"  C1*  C 0 1 N N N 110.237 8.649  13.126 -1.525 0.209  3.184  "C1'"  3DR 10 
3DR "C3'"  C3*  C 0 1 N N S 112.551 8.990  13.382 0.751  -0.377 2.548  "C3'"  3DR 11 
3DR "O3'"  O3*  O 0 1 N N N 112.665 10.395 13.264 1.902  0.360  2.965  "O3'"  3DR 12 
3DR HOP2   2HOP H 0 0 N N N 112.113 3.125  10.711 -0.575 0.287  -4.349 HOP2   3DR 13 
3DR HOP3   3HOP H 0 0 N N N 112.470 4.012  8.376  1.691  1.159  -2.566 HOP3   3DR 14 
3DR "H2'"  1H2* H 0 1 N N N 111.151 9.211  15.097 -0.471 -1.552 3.918  "H2'"  3DR 15 
3DR "H2''" 2H2* H 0 0 N N N 111.424 7.628  14.734 0.117  -0.004 4.601  "H2''" 3DR 16 
3DR "H5'"  1H5* H 0 1 N N N 112.097 6.270  12.716 1.397  0.042  -0.126 "H5'"  3DR 17 
3DR "H5''" 2H5* H 0 0 N N N 113.635 6.622  12.124 0.130  -1.200 0.017  "H5''" 3DR 18 
3DR "H4'1" 1H4* H 0 0 N N N 112.973 8.768  11.270 0.194  1.462  1.524  "H4'1" 3DR 19 
3DR "H1'1" 1H1* H 0 0 N N N 109.454 7.868  13.271 -2.422 -0.312 3.519  "H1'1" 3DR 20 
3DR "H1'2" 2H1* H 0 0 N N N 109.574 9.539  13.230 -1.542 1.246  3.517  "H1'2" 3DR 21 
3DR "H3'"  H3*  H 0 1 N N N 113.511 8.666  13.847 1.041  -1.363 2.185  "H3'"  3DR 22 
3DR "HO3'" HO3* H 0 0 N Y N 113.429 10.643 12.756 2.325  -0.154 3.665  "HO3'" 3DR 23 
# 
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 
3DR "O5'" P      SING N N 1  
3DR "O5'" "C5'"  SING N N 2  
3DR P     OP1    DOUB N N 3  
3DR P     OP2    SING N N 4  
3DR P     OP3    SING N N 5  
3DR OP2   HOP2   SING N N 6  
3DR OP3   HOP3   SING N N 7  
3DR "C2'" "C1'"  SING N N 8  
3DR "C2'" "C3'"  SING N N 9  
3DR "C2'" "H2'"  SING N N 10 
3DR "C2'" "H2''" SING N N 11 
3DR "C5'" "C4'"  SING N N 12 
3DR "C5'" "H5'"  SING N N 13 
3DR "C5'" "H5''" SING N N 14 
3DR "C4'" "O4'"  SING N N 15 
3DR "C4'" "C3'"  SING N N 16 
3DR "C4'" "H4'1" SING N N 17 
3DR "O4'" "C1'"  SING N N 18 
3DR "C1'" "H1'1" SING N N 19 
3DR "C1'" "H1'2" SING N N 20 
3DR "C3'" "O3'"  SING N N 21 
3DR "C3'" "H3'"  SING N N 22 
3DR "O3'" "HO3'" SING N N 23 
# 
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 
3DR SMILES           ACDLabs              10.04 "O=P(OCC1OCCC1O)(O)O"                                                                        
3DR InChI            InChI                1.02b "InChI=1/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1/f/h7-8H" 
3DR InChIKey         InChI                1.02b BVOBPNSQIRMLCA-QHDGACPZDZ                                                                    
3DR SMILES_CANONICAL CACTVS               3.341 "O[C@H]1CCO[C@@H]1CO[P](O)(O)=O"                                                             
3DR SMILES           CACTVS               3.341 "O[CH]1CCO[CH]1CO[P](O)(O)=O"                                                                
3DR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CO[C@@H]([C@H]1O)COP(=O)(O)O"                                                             
3DR SMILES           "OpenEye OEToolkits" 1.5.0 "C1COC(C1O)COP(=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 
3DR "SYSTEMATIC NAME" ACDLabs              10.04 1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol        
3DR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate" 
# 
