data_B6K # _chem_comp.id B6K _chem_comp.name ;Biphenyl 3,3',4,4',5,5'-hexakisphosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 O24 P6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-07 _chem_comp.pdbx_modified_date 2016-04-08 _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 730.084 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6K _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 5A7J _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 B6K C1 C1 C 0 1 Y N N 43.835 -55.634 14.646 0.695 0.017 -0.063 C1 B6K 1 B6K C2 C2 C 0 1 Y N N 44.473 -55.835 13.420 1.398 -1.135 -0.408 C2 B6K 2 B6K C3 C3 C 0 1 Y N N 45.448 -54.965 12.949 2.778 -1.096 -0.517 C3 B6K 3 B6K O3 O3 O 0 1 N N N 46.066 -55.195 11.745 3.465 -2.221 -0.854 O3 B6K 4 B6K P3 P3 P 0 1 N N N 47.214 -56.338 11.606 3.576 -3.301 0.334 P3 B6K 5 B6K C4 C4 C 0 1 Y N N 45.842 -53.798 13.767 3.461 0.092 -0.284 C4 B6K 6 B6K O4 O4 O 0 1 N N N 46.777 -52.907 13.305 4.817 0.128 -0.393 O4 B6K 7 B6K P4 P4 P 0 1 N N N 48.337 -52.874 13.692 5.347 0.428 -1.883 P4 B6K 8 B6K C5 C5 C 0 1 Y N N 45.146 -53.598 15.055 2.761 1.243 0.060 C5 B6K 9 B6K O5 O5 O 0 1 N N N 45.492 -52.526 15.847 3.431 2.404 0.287 O5 B6K 10 B6K P5 P5 P 0 1 N N N 44.521 -51.281 16.183 3.544 2.802 1.843 P5 B6K 11 B6K C6 C6 C 0 1 Y N N 44.182 -54.534 15.449 1.381 1.209 0.166 C6 B6K 12 B6K C14 C14 C 0 1 Y N N 42.791 -56.623 15.089 -0.783 -0.022 0.055 C14 B6K 13 B6K C15 C15 C 0 1 Y N N 42.641 -56.896 16.457 -1.469 -1.214 -0.173 C15 B6K 14 B6K C16 C16 C 0 1 Y N N 41.691 -57.814 16.901 -2.849 -1.249 -0.063 C16 B6K 15 B6K O16 O16 O 0 1 N N N 41.472 -58.125 18.212 -3.519 -2.412 -0.286 O16 B6K 16 B6K P16 P16 P 0 1 N N N 42.540 -58.231 19.408 -3.384 -3.484 0.908 P16 B6K 17 B6K C17 C17 C 0 1 Y N N 40.817 -58.493 15.919 -3.550 -0.097 0.275 C17 B6K 18 B6K O17 O17 O 0 1 N N N 39.883 -59.409 16.308 -4.906 -0.133 0.384 O17 B6K 19 B6K P17 P17 P 0 1 N N N 40.294 -60.977 16.348 -5.681 0.112 -1.006 P17 B6K 20 B6K C18 C18 C 0 1 Y N N 40.982 -58.182 14.496 -2.867 1.093 0.504 C18 B6K 21 B6K O18 O18 O 0 1 N N N 40.180 -58.855 13.612 -3.554 2.219 0.835 O18 B6K 22 B6K P18 P18 P 0 1 N N N 39.143 -58.215 12.561 -3.327 3.447 -0.181 P18 B6K 23 B6K C19 C19 C 0 1 Y N N 41.970 -57.264 14.129 -1.487 1.130 0.400 C19 B6K 24 B6K O31 O31 O 0 1 N N N 48.396 -55.920 12.445 4.488 -4.537 -0.148 O31 B6K 25 B6K O32 O32 O 0 1 N N N 47.487 -56.285 10.119 4.192 -2.667 1.521 O32 B6K 26 B6K O33 O33 O 0 1 N N N 46.591 -57.602 12.164 2.105 -3.835 0.713 O33 B6K 27 B6K O41 O41 O 0 1 N N N 48.994 -53.423 12.445 4.745 1.687 -2.377 O41 B6K 28 B6K O42 O42 O 0 1 N N N 48.449 -53.672 14.975 6.951 0.573 -1.864 O42 B6K 29 B6K O43 O43 O 0 1 N N N 48.579 -51.397 13.855 4.929 -0.785 -2.855 O43 B6K 30 B6K O51 O51 O 0 1 N N N 43.366 -51.911 16.928 4.464 4.114 1.996 O51 B6K 31 B6K O52 O52 O 0 1 N N N 45.366 -50.411 17.087 2.075 3.105 2.427 O52 B6K 32 B6K O53 O53 O 0 1 N N N 44.222 -50.678 14.823 4.153 1.682 2.595 O53 B6K 33 B6K O61 O61 O 0 1 N N N 41.863 -57.303 20.389 -1.850 -3.957 1.033 O61 B6K 34 B6K O62 O62 O 0 1 N N N 43.869 -57.778 18.852 -3.814 -2.863 2.180 O62 B6K 35 B6K O63 O63 O 0 1 N N N 42.525 -59.674 19.862 -4.314 -4.759 0.591 O63 B6K 36 B6K O71 O71 O 0 1 N N N 38.969 -61.588 16.701 -7.258 -0.131 -0.791 O71 B6K 37 B6K O72 O72 O 0 1 N N N 41.348 -61.213 17.409 -5.433 1.625 -1.498 O72 B6K 38 B6K O73 O73 O 0 1 N N N 40.795 -61.246 14.942 -5.171 -0.829 -2.028 O73 B6K 39 B6K O81 O81 O 0 1 N N N 38.050 -59.251 12.519 -1.801 3.951 -0.080 O81 B6K 40 B6K O82 O82 O 0 1 N N N 39.894 -58.089 11.253 -3.610 3.002 -1.564 O82 B6K 41 B6K O83 O83 O 0 1 N N N 38.715 -56.925 13.207 -4.318 4.655 0.208 O83 B6K 42 B6K H2 H2 H 0 1 N N N 44.200 -56.691 12.821 0.868 -2.058 -0.589 H2 B6K 43 B6K H6 H6 H 0 1 N N N 43.689 -54.406 16.401 0.837 2.104 0.429 H6 B6K 44 B6K H15 H15 H 0 1 N N N 43.269 -56.389 17.174 -0.925 -2.109 -0.437 H15 B6K 45 B6K H19 H19 H 0 1 N N N 42.112 -57.037 13.083 -0.956 2.053 0.582 H19 B6K 46 B6K HO31 HO31 H 0 0 N N N 49.123 -55.691 11.877 4.598 -5.228 0.520 HO31 B6K 47 B6K HO33 HO33 H 0 0 N N N 46.450 -58.224 11.460 1.672 -4.330 0.005 HO33 B6K 48 B6K HO42 HO42 H 0 0 N N N 48.950 -54.463 14.814 7.340 0.755 -2.730 HO42 B6K 49 B6K HO43 HO43 H 0 0 N N N 49.108 -51.081 13.132 5.232 -1.653 -2.554 HO43 B6K 50 B6K HO51 HO51 H 0 0 N N N 42.574 -51.835 16.409 4.576 4.412 2.910 HO51 B6K 51 B6K HO52 HO52 H 0 0 N N N 45.579 -49.601 16.639 1.615 3.829 1.980 HO52 B6K 52 B6K H161 H161 H 0 0 N N N 42.401 -56.531 20.518 -1.500 -4.374 0.234 H161 B6K 53 B6K H163 H163 H 0 0 N N N 43.380 -60.061 19.716 -4.282 -5.447 1.270 H163 B6K 54 B6K H171 H171 H 0 0 N N N 38.634 -62.071 15.955 -7.788 -0.000 -1.589 H171 B6K 55 B6K H172 H172 H 0 0 N N N 42.156 -61.495 16.996 -5.685 2.296 -0.849 H172 B6K 56 B6K H181 H181 H 0 0 N N N 38.025 -59.651 11.658 -1.545 4.258 0.800 H181 B6K 57 B6K H183 H183 H 0 0 N N N 38.995 -56.193 12.670 -4.235 5.431 -0.364 H183 B6K 58 # 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 B6K C2 C1 DOUB Y N 1 B6K C1 C14 SING N N 2 B6K C1 C6 SING Y N 3 B6K C3 C2 SING Y N 4 B6K C2 H2 SING N N 5 B6K O3 C3 SING N N 6 B6K C3 C4 DOUB Y N 7 B6K P3 O3 SING N N 8 B6K O32 P3 DOUB N N 9 B6K P3 O33 SING N N 10 B6K P3 O31 SING N N 11 B6K O4 C4 SING N N 12 B6K C4 C5 SING Y N 13 B6K O4 P4 SING N N 14 B6K O41 P4 DOUB N N 15 B6K P4 O43 SING N N 16 B6K P4 O42 SING N N 17 B6K C5 C6 DOUB Y N 18 B6K C5 O5 SING N N 19 B6K O5 P5 SING N N 20 B6K O53 P5 DOUB N N 21 B6K P5 O51 SING N N 22 B6K P5 O52 SING N N 23 B6K C6 H6 SING N N 24 B6K C19 C14 DOUB Y N 25 B6K C14 C15 SING Y N 26 B6K C15 C16 DOUB Y N 27 B6K C15 H15 SING N N 28 B6K C17 C16 SING Y N 29 B6K C16 O16 SING N N 30 B6K O16 P16 SING N N 31 B6K O62 P16 DOUB N N 32 B6K P16 O63 SING N N 33 B6K P16 O61 SING N N 34 B6K C18 C17 DOUB Y N 35 B6K C17 O17 SING N N 36 B6K O17 P17 SING N N 37 B6K O73 P17 DOUB N N 38 B6K P17 O71 SING N N 39 B6K P17 O72 SING N N 40 B6K O18 C18 SING N N 41 B6K C19 C18 SING Y N 42 B6K P18 O18 SING N N 43 B6K O82 P18 DOUB N N 44 B6K O81 P18 SING N N 45 B6K P18 O83 SING N N 46 B6K C19 H19 SING N N 47 B6K O31 HO31 SING N N 48 B6K O33 HO33 SING N N 49 B6K O42 HO42 SING N N 50 B6K O43 HO43 SING N N 51 B6K O51 HO51 SING N N 52 B6K O52 HO52 SING N N 53 B6K O61 H161 SING N N 54 B6K O63 H163 SING N N 55 B6K O71 H171 SING N N 56 B6K O72 H172 SING N N 57 B6K O81 H181 SING N N 58 B6K O83 H183 SING N N 59 # 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 B6K InChI InChI 1.03 "InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)" B6K InChIKey InChI 1.03 XJTGIQJLTGTMQT-UHFFFAOYSA-N B6K SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2" B6K SMILES CACTVS 3.385 "O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2" B6K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)c2cc(c(c(c2)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" B6K SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)c2cc(c(c(c2)OP(=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 B6K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2,3-diphosphonooxy-5-(3,4,5-triphosphonooxyphenyl)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 B6K "Create component" 2015-07-07 EBI B6K "Initial release" 2016-04-13 RCSB #