data_B5F
# 
_chem_comp.id                                    B5F 
_chem_comp.name                                  
;BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 O20 P5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-27 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        634.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B5F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4A9C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
B5F C1    C1    C 0 1 Y N N 1.229  52.345 -49.057 0.896  -0.441 0.285  C1    B5F 1  
B5F C2    C2    C 0 1 Y N N 1.483  53.740 -49.045 1.831  -1.356 -0.208 C2    B5F 2  
B5F O2    O2    O 0 1 N N N 1.161  54.496 -50.155 1.415  -2.448 -0.900 O2    B5F 3  
B5F P2    P2    P 0 1 N N N 1.725  56.030 -50.316 1.495  -3.822 -0.065 P2    B5F 4  
B5F C3    C3    C 0 1 Y N N 1.967  54.337 -47.869 3.183  -1.146 0.009  C3    B5F 5  
B5F C4    C4    C 0 1 Y N N 2.240  53.579 -46.731 3.609  -0.031 0.715  C4    B5F 6  
B5F O4    O4    O 0 1 N N N 2.793  54.188 -45.637 4.937  0.171  0.925  O4    B5F 7  
B5F P4    P4    P 0 1 N N N 1.807  54.290 -44.358 5.659  1.030  -0.229 P4    B5F 8  
B5F C5    C5    C 0 1 Y N N 2.039  52.197 -46.768 2.686  0.881  1.207  C5    B5F 9  
B5F C6    C6    C 0 1 Y N N 1.568  51.569 -47.928 1.332  0.681  0.996  C6    B5F 10 
B5F O6    O6    O 0 1 N N N 1.268  50.232 -47.909 0.429  1.574  1.479  O6    B5F 11 
B5F P6    P6    P 0 1 N N N 2.430  49.170 -47.509 0.357  2.949  0.645  P6    B5F 12 
B5F "C1'" "C1'" C 0 1 Y N N 0.769  51.711 -50.229 -0.551 -0.657 0.051  "C1'" B5F 13 
B5F "C2'" "C2'" C 0 1 Y N N -0.477 52.026 -50.791 -1.404 -0.900 1.126  "C2'" B5F 14 
B5F O21   O21   O 0 1 N N N 1.356  56.407 -51.825 2.872  -4.010 0.445  O21   B5F 15 
B5F O22   O22   O 0 1 N N N 0.804  56.988 -49.401 0.468  -3.758 1.174  O22   B5F 16 
B5F O23   O23   O 0 1 N N N 3.179  56.199 -50.074 1.104  -5.056 -1.023 O23   B5F 17 
B5F "C3'" "C3'" C 0 1 Y N N -0.919 51.410 -51.969 -2.757 -1.101 0.903  "C3'" B5F 18 
B5F "O3'" "O3'" O 0 1 N N N -2.128 51.836 -52.469 -3.589 -1.338 1.951  "O3'" B5F 19 
B5F "P3'" "P3'" P 0 1 N N N -3.038 50.834 -53.377 -4.228 -0.007 2.593  "P3'" B5F 20 
B5F O31   O31   O 0 1 N N N -4.377 51.409 -53.640 -5.086 -0.399 3.898  O31   B5F 21 
B5F O32   O32   O 0 1 N N N -2.255 50.595 -54.765 -3.144 0.925  2.977  O32   B5F 22 
B5F O33   O33   O 0 1 N N N -3.102 49.411 -52.617 -5.188 0.703  1.513  O33   B5F 23 
B5F "C4'" "C4'" C 0 1 Y N N -0.073 50.489 -52.614 -3.262 -1.061 -0.388 "C4'" B5F 24 
B5F O41   O41   O 0 1 N N N 2.566  55.238 -43.305 7.242  1.091  0.059  O41   B5F 25 
B5F O42   O42   O 0 1 N N N 0.456  54.787 -44.694 5.420  0.392  -1.543 O42   B5F 26 
B5F O43   O43   O 0 1 N N N 1.793  52.822 -43.687 5.058  2.524  -0.241 O43   B5F 27 
B5F "C5'" "C5'" C 0 1 Y N N 1.156  50.125 -52.049 -2.416 -0.819 -1.461 "C5'" B5F 28 
B5F "O5'" "O5'" O 0 1 N N N 1.976  49.240 -52.699 -2.915 -0.780 -2.724 "O5'" B5F 29 
B5F "P5'" "P5'" P 0 1 N N N 1.931  47.709 -52.140 -3.393 0.683  -3.195 "P5'" B5F 30 
B5F O51   O51   O 0 1 N N N 2.680  46.814 -53.246 -2.276 1.642  -3.036 O51   B5F 31 
B5F O52   O52   O 0 1 N N N 2.905  47.670 -50.861 -3.839 0.631  -4.741 O52   B5F 32 
B5F O53   O53   O 0 1 N N N 0.571  47.200 -51.864 -4.639 1.157  -2.292 O53   B5F 33 
B5F "C6'" "C6'" C 0 1 Y N N 1.590  50.777 -50.889 -1.063 -0.613 -1.245 "C6'" B5F 34 
B5F O61   O61   O 0 1 N N N 3.861  49.789 -47.918 -0.182 2.647  -0.841 O61   B5F 35 
B5F O62   O62   O 0 1 N N N 2.368  49.065 -45.908 -0.644 3.972  1.382  O62   B5F 36 
B5F O63   O63   O 0 1 N N N 2.204  47.846 -48.122 1.708  3.550  0.567  O63   B5F 37 
B5F H3    H3    H 0 1 N N N 2.131  55.404 -47.846 3.906  -1.852 -0.372 H3    B5F 38 
B5F H5    H5    H 0 1 N N N 2.250  51.605 -45.890 3.024  1.747  1.757  H5    B5F 39 
B5F "H2'" "H2'" H 0 1 N N N -1.107 52.757 -50.307 -1.012 -0.932 2.131  "H2'" B5F 40 
B5F HO22  HO22  H 0 0 N N N 0.269  57.540 -49.959 -0.455 -3.636 0.913  HO22  B5F 41 
B5F HO23  HO23  H 0 0 N N N 3.600  56.499 -50.871 1.131  -5.918 -0.585 HO23  B5F 42 
B5F HO31  HO31  H 0 0 N N N -4.497 51.518 -54.576 -5.501 0.355  4.338  HO31  B5F 43 
B5F HO33  HO33  H 0 0 N N N -2.670 48.750 -53.145 -5.923 0.149  1.216  HO33  B5F 44 
B5F "H4'" "H4'" H 0 1 N N N -0.375 50.057 -53.557 -4.317 -1.218 -0.559 "H4'" B5F 45 
B5F HO41  HO41  H 0 0 N N N 2.005  55.969 -43.075 7.742  1.594  -0.598 HO41  B5F 46 
B5F HO43  HO43  H 0 0 N N N 0.897  52.514 -43.618 5.179  3.003  0.590  HO43  B5F 47 
B5F HO52  HO52  H 0 0 N N N 3.669  47.142 -51.060 -4.139 1.480  -5.092 HO52  B5F 48 
B5F HO53  HO53  H 0 0 N N N 0.404  46.434 -52.401 -5.409 0.575  -2.347 HO53  B5F 49 
B5F "H6'" "H6'" H 0 1 N N N 2.571  50.560 -50.494 -0.405 -0.425 -2.080 "H6'" B5F 50 
B5F HO61  HO61  H 0 0 N N N 4.316  49.184 -48.491 -1.064 2.252  -0.867 HO61  B5F 51 
B5F HO62  HO62  H 0 0 N N N 2.197  48.165 -45.656 -0.736 4.824  0.934  HO62  B5F 52 
# 
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 
B5F "C1'" C1    SING N N 1  
B5F C1    C2    DOUB Y N 2  
B5F C1    C6    SING Y N 3  
B5F O2    C2    SING N N 4  
B5F C2    C3    SING Y N 5  
B5F P2    O2    SING N N 6  
B5F O21   P2    DOUB N N 7  
B5F P2    O23   SING N N 8  
B5F P2    O22   SING N N 9  
B5F C3    C4    DOUB Y N 10 
B5F C3    H3    SING N N 11 
B5F C5    C4    SING Y N 12 
B5F C4    O4    SING N N 13 
B5F O4    P4    SING N N 14 
B5F O42   P4    DOUB N N 15 
B5F P4    O43   SING N N 16 
B5F P4    O41   SING N N 17 
B5F C6    C5    DOUB Y N 18 
B5F C5    H5    SING N N 19 
B5F C6    O6    SING N N 20 
B5F O6    P6    SING N N 21 
B5F O63   P6    DOUB N N 22 
B5F O61   P6    SING N N 23 
B5F P6    O62   SING N N 24 
B5F "C6'" "C1'" DOUB Y N 25 
B5F "C2'" "C1'" SING Y N 26 
B5F "C3'" "C2'" DOUB Y N 27 
B5F "C2'" "H2'" SING N N 28 
B5F O22   HO22  SING N N 29 
B5F O23   HO23  SING N N 30 
B5F "C4'" "C3'" SING Y N 31 
B5F "O3'" "C3'" SING N N 32 
B5F "P3'" "O3'" SING N N 33 
B5F O32   "P3'" DOUB N N 34 
B5F O31   "P3'" SING N N 35 
B5F "P3'" O33   SING N N 36 
B5F O31   HO31  SING N N 37 
B5F O33   HO33  SING N N 38 
B5F "C4'" "C5'" DOUB Y N 39 
B5F "C4'" "H4'" SING N N 40 
B5F O41   HO41  SING N N 41 
B5F O43   HO43  SING N N 42 
B5F "O5'" "C5'" SING N N 43 
B5F "C5'" "C6'" SING Y N 44 
B5F "O5'" "P5'" SING N N 45 
B5F O51   "P5'" DOUB N N 46 
B5F "P5'" O53   SING N N 47 
B5F "P5'" O52   SING N N 48 
B5F O52   HO52  SING N N 49 
B5F O53   HO53  SING N N 50 
B5F "C6'" "H6'" SING N N 51 
B5F O61   HO61  SING N N 52 
B5F O62   HO62  SING N N 53 
# 
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 
B5F SMILES           ACDLabs              12.01 "O=P(O)(O)Oc2cc(c1c(OP(=O)(O)O)cc(OP(=O)(O)O)cc1OP(=O)(O)O)cc(OP(=O)(O)O)c2"                                                                                                                               
B5F InChI            InChI                1.03  "InChI=1S/C12H15O20P5/c13-33(14,15)28-7-1-6(2-8(3-7)29-34(16,17)18)12-10(31-36(22,23)24)4-9(30-35(19,20)21)5-11(12)32-37(25,26)27/h1-5H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)" 
B5F InChIKey         InChI                1.03  ZCSNVIKBMFGCLE-UHFFFAOYSA-N                                                                                                                                                                                
B5F SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(c(O[P](O)(O)=O)c1)c2cc(O[P](O)(O)=O)cc(O[P](O)(O)=O)c2"                                                                                                                   
B5F SMILES           CACTVS               3.385 "O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(c(O[P](O)(O)=O)c1)c2cc(O[P](O)(O)=O)cc(O[P](O)(O)=O)c2"                                                                                                                   
B5F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(cc(cc1OP(=O)(O)O)OP(=O)(O)O)c2c(cc(cc2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O"                                                                                                                               
B5F SMILES           "OpenEye OEToolkits" 1.9.2 "c1c(cc(cc1OP(=O)(O)O)OP(=O)(O)O)c2c(cc(cc2OP(=O)(O)O)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 
B5F "SYSTEMATIC NAME" ACDLabs              12.01 
;biphenyl-2,3',4,5',6-pentayl pentakis[dihydrogen (phosphate)]
;
B5F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[2-(3,5-diphosphonooxyphenyl)-3,5-diphosphonooxy-phenyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B5F "Create component"  2011-11-27 EBI  
B5F "Modify descriptor" 2014-09-05 RCSB 
# 
