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 #