data_B1P
# 
_chem_comp.id                                    B1P 
_chem_comp.name                                  2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C5 H11 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ABASIC DEOXYRIBOSE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-03 
_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                        214.110 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     B1P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
B1P OP3    O3P  O 0 1 N Y N -6.387  5.212  16.261 -3.781 -5.873 -0.325 OP3    B1P 1  
B1P P      P    P 0 1 N N N -6.846  5.359  17.786 -4.111 -4.956 -1.615 P      B1P 2  
B1P OP1    O1P  O 0 1 N N N -5.905  4.549  18.676 -4.133 -5.689 -2.925 OP1    B1P 3  
B1P OP2    O2P  O 0 1 N N N -7.028  6.828  18.051 -5.495 -4.226 -1.209 OP2    B1P 4  
B1P "O5'"  O5*  O 0 1 N N N -8.134  4.526  17.666 -3.008 -3.775 -1.511 "O5'"  B1P 5  
B1P "C5'"  C5*  C 0 1 N N N -8.117  3.089  17.427 -2.923 -3.034 -0.307 "C5'"  B1P 6  
B1P "C4'"  C4*  C 0 1 N N R -9.514  2.494  17.164 -1.826 -1.995 -0.453 "C4'"  B1P 7  
B1P "O4'"  O4*  O 0 1 N N N -10.058 2.864  15.937 -2.147 -1.100 -1.531 "O4'"  B1P 8  
B1P "C1'"  C1*  C 0 1 N N R -10.129 1.593  15.100 -1.838 0.241  -1.119 "C1'"  B1P 9  
B1P "O1'"  O1*  O 0 1 N N N -9.744  1.773  13.750 -3.028 1.007  -0.963 "O1'"  B1P 10 
B1P "C2'"  C2*  C 0 1 N N N -9.099  0.614  15.702 -1.072 0.136  0.188  "C2'"  B1P 11 
B1P "C3'"  C3*  C 0 1 N N S -9.304  0.930  17.181 -1.651 -1.128 0.784  "C3'"  B1P 12 
B1P "O3'"  O3*  O 0 1 N N N -10.564 0.434  17.663 -0.778 -1.730 1.717  "O3'"  B1P 13 
B1P HOP2   2HOP H 0 0 N N N -7.066  6.979  18.988 -6.333 -4.732 -1.265 HOP2   B1P 14 
B1P HOP3   3HOP H 0 0 N N N -7.154  5.183  15.701 -4.262 -6.721 -0.209 HOP3   B1P 15 
B1P "H5'"  1H5* H 0 1 N N N -7.697  2.598  18.318 -3.879 -2.545 -0.118 "H5'"  B1P 16 
B1P "H5''" 2H5* H 0 0 N N N -7.513  2.916  16.524 -2.690 -3.712 0.515  "H5''" B1P 17 
B1P "H4'"  H4*  H 0 1 N N N -10.219 2.862  17.924 -0.892 -2.508 -0.711 "H4'"  B1P 18 
B1P "H1'"  H1*  H 0 1 N N N -11.173 1.247  15.115 -1.238 0.721  -1.897 "H1'"  B1P 19 
B1P "HO1'" HO1* H 0 0 N N N -10.519 1.813  13.202 -3.180 1.469  -1.804 "HO1'" B1P 20 
B1P "H2'"  1H2* H 0 1 N N N -9.305  -0.437 15.452 -1.197 1.003  0.844  "H2'"  B1P 21 
B1P "H2''" 2H2* H 0 0 N N N -8.069  0.733  15.335 0.000  0.002  0.002  "H2''" B1P 22 
B1P "H3'"  H3*  H 0 1 N N N -8.483  0.518  17.786 -2.611 -0.919 1.271  "H3'"  B1P 23 
B1P "HO3'" H3T  H 0 0 N Y N -10.522 0.325  18.606 -0.953 -1.307 2.572  "HO3'" B1P 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 
B1P OP3   P      SING N N 1  
B1P OP3   HOP3   SING N N 2  
B1P P     OP1    DOUB N N 3  
B1P P     "O5'"  SING N N 4  
B1P P     OP2    SING N N 5  
B1P OP2   HOP2   SING N N 6  
B1P "O5'" "C5'"  SING N N 7  
B1P "C5'" "H5''" SING N N 8  
B1P "C5'" "C4'"  SING N N 9  
B1P "C5'" "H5'"  SING N N 10 
B1P "C4'" "O4'"  SING N N 11 
B1P "C4'" "C3'"  SING N N 12 
B1P "C4'" "H4'"  SING N N 13 
B1P "O4'" "C1'"  SING N N 14 
B1P "C1'" "O1'"  SING N N 15 
B1P "C1'" "H1'"  SING N N 16 
B1P "C1'" "C2'"  SING N N 17 
B1P "O1'" "HO1'" SING N N 18 
B1P "C2'" "H2'"  SING N N 19 
B1P "C2'" "H2''" SING N N 20 
B1P "C2'" "C3'"  SING N N 21 
B1P "C3'" "O3'"  SING N N 22 
B1P "C3'" "H3'"  SING N N 23 
B1P "O3'" "HO3'" 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 
B1P SMILES           ACDLabs              10.04 "O=P(OCC1OC(O)CC1O)(O)O"                                                                            
B1P InChI            InChI                1.02b "InChI=1/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1/f/h8-9H" 
B1P InChIKey         InChI                1.02b KKZFLSZAWCYPOC-JGQNVVOSDV                                                                           
B1P SMILES_CANONICAL CACTVS               3.341 "O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1"                                                           
B1P SMILES           CACTVS               3.341 "O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1"                                                               
B1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)O)O"                                                             
B1P SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1O)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 
B1P "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose                 
B1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate" 
# 
