data_GVF # _chem_comp.id GVF _chem_comp.name "BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O16 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 462.029 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVF _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 GVF OAE OAE O 0 1 N N N 12.566 7.794 13.192 0.786 -3.378 4.650 OAE GVF 1 GVF PAH PAH P 0 1 N N N 12.703 8.478 14.641 0.596 -1.795 4.923 PAH GVF 2 GVF OAG OAG O 0 1 N N N 13.858 7.646 15.393 1.147 -1.620 6.435 OAG GVF 3 GVF OAI OAI O 0 1 N N N 11.417 8.432 15.371 -0.789 -1.258 4.702 OAI GVF 4 GVF OAM OAM O 0 1 N N N 13.212 9.985 14.378 1.757 -1.098 4.038 OAM GVF 5 GVF CAL CAL C 0 1 N N N 14.258 10.406 15.140 1.800 -1.079 2.676 CAL GVF 6 GVF CAP CAP C 0 1 N N N 14.083 10.899 16.435 2.878 -1.652 2.002 CAP GVF 7 GVF OAQ OAQ O 0 1 N N N 12.935 10.660 17.129 3.891 -2.233 2.706 OAQ GVF 8 GVF PAT PAT P 0 1 N N N 11.673 11.558 16.682 5.221 -1.472 3.224 PAT GVF 9 GVF OAS OAS O 0 1 N N N 12.149 12.580 15.533 4.678 -0.450 4.354 OAS GVF 10 GVF OAY OAY O 0 1 N N N 10.660 10.506 16.003 5.967 -2.613 4.096 OAY GVF 11 GVF OAU OAU O 0 1 N N N 11.024 12.243 17.820 6.070 -0.861 2.147 OAU GVF 12 GVF CAO CAO C 0 1 N N N 15.132 11.551 17.078 2.921 -1.631 0.608 CAO GVF 13 GVF OAR OAR O 0 1 N N N 14.906 12.256 18.223 3.968 -2.188 -0.062 OAR GVF 14 GVF PAW PAW P 0 1 N N N 14.785 11.402 19.585 4.130 -2.226 -1.672 PAW GVF 15 GVF OAV OAV O 0 1 N N N 13.223 11.256 19.935 4.356 -0.678 -2.084 OAV GVF 16 GVF OAZ OAZ O 0 1 N N N 15.302 9.911 19.267 5.601 -2.871 -1.867 OAZ GVF 17 GVF OAX OAX O 0 1 N N N 15.517 12.056 20.692 3.036 -2.942 -2.409 OAX GVF 18 GVF CAN CAN C 0 1 N N N 16.364 11.671 16.443 1.885 -1.036 -0.112 CAN GVF 19 GVF CAJ CAJ C 0 1 N N N 16.552 11.162 15.158 0.807 -0.463 0.561 CAJ GVF 20 GVF CAK CAK C 0 1 N N N 15.494 10.534 14.510 0.764 -0.484 1.955 CAK GVF 21 GVF OAF OAF O 0 1 N N N 15.553 10.093 13.224 -0.295 0.080 2.601 OAF GVF 22 GVF PAC PAC P 0 1 N N N 16.993 9.709 12.614 -1.552 0.798 1.878 PAC GVF 23 GVF OAB OAB O 0 1 N N N 17.856 11.064 12.519 -2.323 -0.412 1.131 OAB GVF 24 GVF OAA OAA O 0 1 N N N 16.635 9.252 11.114 -2.531 1.138 3.121 OAA GVF 25 GVF OAD OAD O 0 1 N N N 17.685 8.635 13.359 -1.209 1.979 1.018 OAD GVF 26 GVF HAE HAE H 0 1 N N N 12.539 8.469 12.524 0.147 -4.007 5.047 HAE GVF 27 GVF HAG HAG H 0 1 N N N 14.574 7.482 14.791 0.567 -1.876 7.183 HAG GVF 28 GVF HAS HAS H 0 1 N N N 12.243 13.450 15.902 5.311 0.167 4.778 HAS GVF 29 GVF HAY HAY H 0 1 N N N 10.461 10.784 15.117 6.866 -2.432 4.444 HAY GVF 30 GVF HAN HAN H 0 1 N N N 17.182 12.162 16.949 1.912 -1.017 -1.199 HAN GVF 31 GVF HAV HAV H 0 1 N N N 13.111 11.227 20.878 4.425 -0.445 -3.034 HAV GVF 32 GVF HAZ HAZ H 0 1 N N N 15.404 9.804 18.329 5.903 -3.097 -2.773 HAZ GVF 33 GVF HAJ HAJ H 0 1 N N N 17.511 11.255 14.670 0.003 -0.001 -0.007 HAJ GVF 34 GVF HAB HAB H 0 1 N N N 18.026 11.394 13.394 -3.101 -0.205 0.572 HAB GVF 35 GVF HAA HAA H 0 1 N N N 16.564 10.019 10.557 -3.335 1.676 2.958 HAA GVF 36 # 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 GVF OAE PAH SING N N 1 GVF PAH OAG SING N N 2 GVF PAH OAI DOUB N N 3 GVF PAH OAM SING N N 4 GVF OAM CAL SING N N 5 GVF CAL CAP SING N N 6 GVF CAP OAQ SING N N 7 GVF OAQ PAT SING N N 8 GVF PAT OAS SING N N 9 GVF PAT OAY SING N N 10 GVF PAT OAU DOUB N N 11 GVF CAP CAO DOUB N N 12 GVF CAO OAR SING N N 13 GVF OAR PAW SING N N 14 GVF PAW OAV SING N N 15 GVF PAW OAZ SING N N 16 GVF PAW OAX DOUB N N 17 GVF CAO CAN SING N N 18 GVF CAN CAJ DOUB N N 19 GVF CAL CAK DOUB N N 20 GVF CAJ CAK SING N N 21 GVF CAK OAF SING N N 22 GVF OAF PAC SING N N 23 GVF PAC OAB SING N N 24 GVF PAC OAA SING N N 25 GVF PAC OAD DOUB N N 26 GVF OAE HAE SING N N 27 GVF OAG HAG SING N N 28 GVF OAS HAS SING N N 29 GVF OAY HAY SING N N 30 GVF CAN HAN SING N N 31 GVF OAV HAV SING N N 32 GVF OAZ HAZ SING N N 33 GVF CAJ HAJ SING N N 34 GVF OAB HAB SING N N 35 GVF OAA HAA SING N N 36 # 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 GVF SMILES ACDLabs 10.04 "O=P(Oc1c(OP(=O)(O)O)ccc(OP(=O)(O)O)c1OP(=O)(O)O)(O)O" GVF SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)Oc1ccc(O[P](O)(O)=O)c(O[P](O)(O)=O)c1O[P](O)(O)=O" GVF SMILES CACTVS 3.341 "O[P](O)(=O)Oc1ccc(O[P](O)(O)=O)c(O[P](O)(O)=O)c1O[P](O)(O)=O" GVF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" GVF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" GVF InChI InChI 1.03 "InChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-2-4(20-24(10,11)12)6(22-26(16,17)18)5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)" GVF InChIKey InChI 1.03 UKRGHRHHBNLNDD-UHFFFAOYSA-N # 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 GVF "SYSTEMATIC NAME" ACDLabs 10.04 "benzene-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]" GVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,3,6-triphosphonooxyphenyl) 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 GVF "Create component" 2007-03-12 RCSB GVF "Modify descriptor" 2011-06-04 RCSB #