data_DXN
# 
_chem_comp.id                                    DXN 
_chem_comp.name                                  "(1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C6 H13 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-12 
_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                        212.138 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     DXN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
DXN P      P    P 0 1 N N N -1.296 6.916  17.265 1.755  3.925  -1.042 P      DXN 1  
DXN OP1    O1P  O 0 1 N N N -1.669 8.268  17.741 2.705  4.578  -0.082 OP1    DXN 2  
DXN OP2    O2P  O 0 1 N N N -0.595 5.976  18.169 0.189  4.242  -0.789 OP2    DXN 3  
DXN "O5'"  O5*  O 0 1 N N N -2.609 6.188  16.685 1.819  2.308  -1.075 "O5'"  DXN 4  
DXN "C5'"  C5*  C 0 1 N N N -3.244 6.674  15.491 0.952  1.614  -1.956 "C5'"  DXN 5  
DXN "C4'"  C4*  C 0 1 N N R -4.484 5.795  15.039 1.197  0.121  -1.806 "C4'"  DXN 6  
DXN "C1'"  C1*  C 0 1 N N S -4.838 3.600  16.242 0.860  -1.899 -0.577 "C1'"  DXN 7  
DXN "C6'"  C6*  C 0 1 N N N -4.290 4.221  14.957 0.950  -0.388 -0.388 "C6'"  DXN 8  
DXN "O6'"  O6*  O 0 1 N N N -6.167 3.214  15.912 2.168  -2.463 -0.581 "O6'"  DXN 9  
DXN "C2'"  C2*  C 0 1 N N N -4.933 4.747  17.251 0.233  -2.107 -1.959 "C2'"  DXN 10 
DXN "C3'"  C3*  C 0 1 N N S -5.519 5.879  16.361 0.236  -0.731 -2.635 "C3'"  DXN 11 
DXN "O3'"  O3*  O 0 1 N N N -6.859 5.615  15.905 0.675  -0.815 -3.979 "O3'"  DXN 12 
DXN OP3    O3P  O 0 1 N Y N ?      ?      ?      1.969  4.326  -2.594 OP3    DXN 13 
DXN HOP2   2HOP H 0 0 N N N -0.356 5.109  17.864 -0.092 5.173  -0.662 HOP2   DXN 14 
DXN "H5'1" 1H5* H 0 0 N N N -2.446 6.875  14.776 -0.082 1.854  -1.702 "H5'1" DXN 15 
DXN "H5'2" 2H5* H 0 0 N N N -3.648 7.667  15.688 1.158  1.929  -2.981 "H5'2" DXN 16 
DXN "H4'"  H4*  H 0 1 N N N -4.645 6.100  14.005 2.233  -0.081 -2.107 "H4'"  DXN 17 
DXN "H1'"  H1*  H 0 1 N N N -4.390 2.651  16.536 0.289  -2.385 0.220  "H1'"  DXN 18 
DXN "H6'1" 1H6* H 0 0 N N N -4.964 3.729  14.256 1.758  -0.094 0.288  "H6'1" DXN 19 
DXN "H6'2" 2H6* H 0 0 N N N -3.327 3.826  14.633 0.001  0.003  -0.002 "H6'2" DXN 20 
DXN "H7'"  H7*  H 0 1 N N N -6.621 4.014  15.637 2.101  -3.316 -1.038 "H7'"  DXN 21 
DXN "H2'1" 1H2* H 0 0 N N N -5.547 4.553  18.130 0.765  -2.860 -2.551 "H2'1" DXN 22 
DXN "H2'2" 2H2* H 0 0 N N N -3.920 4.950  17.599 -0.805 -2.444 -1.851 "H2'2" DXN 23 
DXN "H3'"  H3*  H 0 1 N N N -5.689 6.685  17.076 -0.775 -0.307 -2.630 "H3'"  DXN 24 
DXN "HO3'" H3T  H 0 0 N Y N -7.444 5.663  16.652 1.311  -1.550 -4.025 "HO3'" DXN 25 
DXN HOP3   3HOP H 0 0 N N N 0.239  -0.867 -0.305 2.063  5.273  -2.831 HOP3   DXN 26 
# 
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 
DXN P     OP1    DOUB N N 1  
DXN P     OP2    SING N N 2  
DXN P     "O5'"  SING N N 3  
DXN P     OP3    SING N N 4  
DXN OP2   HOP2   SING N N 5  
DXN "O5'" "C5'"  SING N N 6  
DXN "C5'" "C4'"  SING N N 7  
DXN "C5'" "H5'1" SING N N 8  
DXN "C5'" "H5'2" SING N N 9  
DXN "C4'" "C6'"  SING N N 10 
DXN "C4'" "C3'"  SING N N 11 
DXN "C4'" "H4'"  SING N N 12 
DXN "C1'" "C6'"  SING N N 13 
DXN "C1'" "O6'"  SING N N 14 
DXN "C1'" "C2'"  SING N N 15 
DXN "C1'" "H1'"  SING N N 16 
DXN "C6'" "H6'1" SING N N 17 
DXN "C6'" "H6'2" SING N N 18 
DXN "O6'" "H7'"  SING N N 19 
DXN "C2'" "C3'"  SING N N 20 
DXN "C2'" "H2'1" SING N N 21 
DXN "C2'" "H2'2" SING N N 22 
DXN "C3'" "O3'"  SING N N 23 
DXN "C3'" "H3'"  SING N N 24 
DXN "O3'" "HO3'" SING N N 25 
DXN OP3   HOP3   SING N N 26 
# 
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 
DXN SMILES           ACDLabs              10.04 "O=P(OCC1CC(O)CC1O)(O)O"                                                                              
DXN InChI            InChI                1.02b "InChI=1/C6H13O6P/c7-5-1-4(6(8)2-5)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+,6+/m1/s1/f/h9-10H" 
DXN InChIKey         InChI                1.02b BSAJVOLDMHTVPM-RSYUNOELDY                                                                             
DXN SMILES_CANONICAL CACTVS               3.341 "O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1"                                                            
DXN SMILES           CACTVS               3.341 "O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)C1"                                                                 
DXN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](C[C@@H]([C@H]1COP(=O)(O)O)O)O"                                                              
DXN SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(CC(C1COP(=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 
DXN "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R,2S,4S)-2,4-dihydroxycyclopentyl]methyl dihydrogen phosphate" 
DXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,4S)-2,4-dihydroxycyclopentyl]methyl dihydrogen phosphate" 
# 
