data_BPM
# 
_chem_comp.id                                    BPM 
_chem_comp.name                                  4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        360.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPM 
_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        1AAX 
_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 
BPM C0   C0   C 0 1 N N N 47.564 8.124  2.378  -0.200 1.914  0.000  C0   BPM 1  
BPM C1A  C1A  C 0 1 Y N N 48.624 7.302  3.107  -0.100 1.050  1.230  C1A  BPM 2  
BPM C2A  C2A  C 0 1 Y N N 48.190 6.414  4.088  1.135  0.792  1.794  C2A  BPM 3  
BPM C3A  C3A  C 0 1 Y N N 49.146 5.669  4.784  1.230  0.000  2.922  C3A  BPM 4  
BPM C5A  C5A  C 0 1 Y N N 50.951 6.684  3.530  -1.154 -0.280 2.918  C5A  BPM 5  
BPM C6A  C6A  C 0 1 Y N N 49.997 7.425  2.836  -1.244 0.516  1.794  C6A  BPM 6  
BPM C4A  C4A  C 0 1 Y N N 50.505 5.803  4.516  0.083  -0.536 3.489  C4A  BPM 7  
BPM O1A  O1A  O 0 1 N N N 51.361 5.046  5.342  0.173  -1.315 4.599  O1A  BPM 8  
BPM PA   PA   P 0 1 N N N 52.757 4.782  4.999  0.059  -0.331 5.869  PA   BPM 9  
BPM O2A  O2A  O 0 1 N N N 52.896 4.085  3.733  1.161  0.655  5.829  O2A  BPM 10 
BPM O3A  O3A  O 0 1 N N N 53.664 5.894  5.082  0.159  -1.192 7.225  O3A  BPM 11 
BPM O4A  O4A  O 0 1 N N N 53.091 3.816  6.013  -1.353 0.439  5.825  O4A  BPM 12 
BPM C1B  C1B  C 0 1 Y N N 48.071 8.545  1.036  -0.100 1.050  -1.230 C1B  BPM 13 
BPM C2B  C2B  C 0 1 Y N N 48.191 7.555  0.057  -1.244 0.516  -1.793 C2B  BPM 14 
BPM C3B  C3B  C 0 1 Y N N 48.800 7.859  -1.140 -1.155 -0.276 -2.921 C3B  BPM 15 
BPM C5B  C5B  C 0 1 Y N N 49.137 10.153 -0.353 1.230  0.000  -2.922 C5B  BPM 16 
BPM C6B  C6B  C 0 1 Y N N 48.526 9.841  0.845  1.135  0.796  -1.797 C6B  BPM 17 
BPM C4B  C4B  C 0 1 Y N N 49.263 9.154  -1.315 0.083  -0.536 -3.489 C4B  BPM 18 
BPM O1B  O1B  O 0 1 N N N 49.864 9.437  -2.536 0.173  -1.315 -4.599 O1B  BPM 19 
BPM PB   PB   P 0 1 N N N 48.889 10.124 -3.388 0.059  -0.331 -5.868 PB   BPM 20 
BPM O2B  O2B  O 0 1 N N N 47.469 9.825  -3.087 1.161  0.655  -5.828 O2B  BPM 21 
BPM O3B  O3B  O 0 1 N N N 49.130 11.565 -3.189 0.159  -1.192 -7.225 O3B  BPM 22 
BPM O4B  O4B  O 0 1 N N N 49.120 9.762  -4.793 -1.353 0.439  -5.824 O4B  BPM 23 
BPM HC01 1HC0 H 0 0 N N N 46.592 7.581  2.305  -1.156 2.437  0.000  HC01 BPM 24 
BPM HC02 2HC0 H 0 0 N N N 47.220 8.993  2.985  0.611  2.642  0.000  HC02 BPM 25 
BPM H2A  H2A  H 0 1 N N N 47.114 6.303  4.308  2.028  1.210  1.352  H2A  BPM 26 
BPM H3A  H3A  H 0 1 N N N 48.820 4.958  5.562  2.195  -0.200 3.362  H3A  BPM 27 
BPM H5A  H5A  H 0 1 N N N 52.025 6.791  3.305  -2.048 -0.698 3.358  H5A  BPM 28 
BPM H6A  H6A  H 0 1 N N N 50.336 8.125  2.054  -2.208 0.719  1.351  H6A  BPM 29 
BPM HOA3 3HOA H 0 0 N N N 54.571 5.722  4.859  0.086  -0.567 7.959  HOA3 BPM 30 
BPM HOA4 4HOA H 0 0 N N N 53.998 3.644  5.790  -2.042 -0.238 5.853  HOA4 BPM 31 
BPM H2B  H2B  H 0 1 N N N 47.805 6.535  0.228  -2.208 0.719  -1.351 H2B  BPM 32 
BPM H3B  H3B  H 0 1 N N N 48.912 7.095  -1.927 -2.049 -0.693 -3.361 H3B  BPM 33 
BPM H5B  H5B  H 0 1 N N N 49.514 11.173 -0.536 2.195  -0.200 -3.362 H5B  BPM 34 
BPM H6B  H6B  H 0 1 N N N 48.404 10.607 1.629  2.027  1.215  -1.355 H6B  BPM 35 
BPM HOB3 3HOB H 0 0 N N N 48.498 12.010 -3.741 0.086  -0.567 -7.959 HOB3 BPM 36 
BPM HOB4 4HOB H 0 0 N N N 48.488 10.207 -5.345 -2.042 -0.238 -5.852 HOB4 BPM 37 
# 
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 
BPM C0  C1A  SING N N 1  
BPM C0  C1B  SING N N 2  
BPM C0  HC01 SING N N 3  
BPM C0  HC02 SING N N 4  
BPM C1A C2A  DOUB Y N 5  
BPM C1A C6A  SING Y N 6  
BPM C2A C3A  SING Y N 7  
BPM C2A H2A  SING N N 8  
BPM C3A C4A  DOUB Y N 9  
BPM C3A H3A  SING N N 10 
BPM C5A C6A  DOUB Y N 11 
BPM C5A C4A  SING Y N 12 
BPM C5A H5A  SING N N 13 
BPM C6A H6A  SING N N 14 
BPM C4A O1A  SING N N 15 
BPM O1A PA   SING N N 16 
BPM PA  O2A  DOUB N N 17 
BPM PA  O3A  SING N N 18 
BPM PA  O4A  SING N N 19 
BPM O3A HOA3 SING N N 20 
BPM O4A HOA4 SING N N 21 
BPM C1B C2B  DOUB Y N 22 
BPM C1B C6B  SING Y N 23 
BPM C2B C3B  SING Y N 24 
BPM C2B H2B  SING N N 25 
BPM C3B C4B  DOUB Y N 26 
BPM C3B H3B  SING N N 27 
BPM C5B C6B  DOUB Y N 28 
BPM C5B C4B  SING Y N 29 
BPM C5B H5B  SING N N 30 
BPM C6B H6B  SING N N 31 
BPM C4B O1B  SING N N 32 
BPM O1B PB   SING N N 33 
BPM PB  O2B  DOUB N N 34 
BPM PB  O3B  SING N N 35 
BPM PB  O4B  SING N N 36 
BPM O3B HOB3 SING N N 37 
BPM O4B HOB4 SING N N 38 
# 
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 
BPM SMILES           ACDLabs              10.04 O=P(Oc1ccc(cc1)Cc2ccc(OP(=O)(O)O)cc2)(O)O                                                                                                  
BPM InChI            InChI                1.02b InChI=1/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)/f/h14-15,17-18H 
BPM InChIKey         InChI                1.02b LGSCVLKUKMBYNC-HBLLTEBHCX                                                                                                                  
BPM SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc2)cc1                                                                                              
BPM SMILES           CACTVS               3.341 O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc2)cc1                                                                                              
BPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=O)(O)O                                                                                                  
BPM SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=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 
BPM "SYSTEMATIC NAME" ACDLabs              10.04 "methanediyldibenzene-4,1-diyl bis[dihydrogen (phosphate)]"     
BPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(4-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate" 
# 
