data_P0S # _chem_comp.id P0S _chem_comp.name "2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H6 O18 P6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2019-11-01 _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 479.879 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0S _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 6PVU _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 P0S O12 O1 O 0 1 N N N -41.808 -22.262 31.446 2.684 0.732 1.369 O12 P0S 1 P0S O13 O2 O 0 1 N N N -47.553 -23.989 31.879 -1.154 -4.387 -0.445 O13 P0S 2 P0S O14 O3 O 0 1 N N N -41.407 -25.340 35.154 1.157 4.386 -0.445 O14 P0S 3 P0S O15 O4 O 0 1 N N N -42.470 -26.243 32.955 -0.692 2.538 -0.725 O15 P0S 4 P0S O01 O5 O 0 1 N N N -44.572 -27.283 33.879 -2.541 0.669 -0.725 O01 P0S 5 P0S O02 O6 O 0 1 N N N -43.197 -23.086 33.431 2.544 -0.670 -0.725 O02 P0S 6 P0S O03 O7 O 0 1 N N N -42.606 -28.791 33.363 -3.223 3.193 -0.445 O03 P0S 7 P0S O04 O8 O 0 1 N N N -44.655 -21.456 32.066 1.976 -1.959 1.369 O04 P0S 8 P0S O05 O9 O 0 1 N N N -43.854 -27.635 31.373 -1.976 1.959 1.369 O05 P0S 9 P0S O06 O10 O 0 1 N N N -45.546 -22.713 34.179 3.221 -3.195 -0.445 O06 P0S 10 P0S O07 O11 O 0 1 N N N -46.245 -26.179 32.268 -1.852 -1.868 -0.725 O07 P0S 11 P0S O08 O12 O 0 1 N N N -40.996 -24.281 32.884 1.850 1.866 -0.726 O08 P0S 12 P0S O09 O13 O 0 1 N N N -47.149 -27.586 34.169 -2.684 -0.732 1.369 O09 P0S 13 P0S O10 O14 O 0 1 N N N -40.997 -22.006 33.926 4.376 1.195 -0.445 O10 P0S 14 P0S O11 O15 O 0 1 N N N -45.968 -25.343 34.715 -4.377 -1.192 -0.445 O11 P0S 15 P0S O16 O16 O 0 1 N N N -44.975 -24.035 31.992 0.691 -2.535 -0.726 O16 P0S 16 P0S O17 O17 O 0 1 N N N -46.212 -25.127 29.969 -0.708 -2.690 1.369 O17 P0S 17 P0S O18 O18 O 0 1 N N N -40.013 -26.659 33.373 0.708 2.690 1.369 O18 P0S 18 P0S P01 P1 P 0 1 N N N -43.351 -27.614 32.793 -2.105 2.087 -0.099 P01 P0S 19 P0S P02 P2 P 0 1 N N N -44.713 -22.697 32.920 2.105 -2.087 -0.099 P02 P0S 20 P0S P03 P3 P 0 1 N N N -46.078 -26.573 33.858 -2.860 -0.779 -0.099 P03 P0S 21 P0S P04 P4 P 0 1 N N N -41.686 -22.795 32.853 2.860 0.779 -0.099 P04 P0S 22 P0S P05 P5 P 0 1 N N N -46.340 -24.764 31.425 -0.755 -2.866 -0.100 P05 P0S 23 P0S P06 P6 P 0 1 N N N -41.119 -25.698 33.711 0.755 2.866 -0.100 P06 P0S 24 P0S H1 H1 H 0 1 N N N -48.118 -23.819 31.134 -2.015 -4.656 -0.098 H1 P0S 25 P0S H2 H2 H 0 1 N N N -40.804 -25.804 35.722 2.019 4.654 -0.099 H2 P0S 26 P0S H3 H3 H 0 1 N N N -42.533 -29.470 32.703 -4.101 2.986 -0.098 H3 P0S 27 P0S H4 H4 H 0 1 N N N -45.968 -21.869 34.291 4.100 -2.990 -0.098 H4 P0S 28 P0S H5 H5 H 0 1 N N N -40.687 -21.184 33.565 5.040 0.583 -0.098 H5 P0S 29 P0S H6 H6 H 0 1 N N N -46.636 -25.366 35.390 -5.040 -0.579 -0.098 H6 P0S 30 # # 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 P0S O17 P05 DOUB N N 1 P0S O05 P01 DOUB N N 2 P0S P05 O13 SING N N 3 P0S P05 O16 SING N N 4 P0S P05 O07 SING N N 5 P0S O12 P04 DOUB N N 6 P0S O16 P02 SING N N 7 P0S O04 P02 DOUB N N 8 P0S O07 P03 SING N N 9 P0S P01 O15 SING N N 10 P0S P01 O03 SING N N 11 P0S P01 O01 SING N N 12 P0S P04 O08 SING N N 13 P0S P04 O02 SING N N 14 P0S P04 O10 SING N N 15 P0S O08 P06 SING N N 16 P0S P02 O02 SING N N 17 P0S P02 O06 SING N N 18 P0S O15 P06 SING N N 19 P0S O18 P06 DOUB N N 20 P0S P06 O14 SING N N 21 P0S P03 O01 SING N N 22 P0S P03 O09 DOUB N N 23 P0S P03 O11 SING N N 24 P0S O13 H1 SING N N 25 P0S O14 H2 SING N N 26 P0S O03 H3 SING N N 27 P0S O06 H4 SING N N 28 P0S O10 H5 SING N N 29 P0S O11 H6 SING N N 30 # # 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 P0S SMILES ACDLabs 12.01 "O=P1(OP(=O)(O)OP(O)(OP(OP(OP(O)(O1)=O)(O)=O)(=O)O)=O)O" P0S InChI InChI 1.03 "InChI=1S/H6O18P6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)" P0S InChIKey InChI 1.03 SZGVJLCXTSBVKL-UHFFFAOYSA-N P0S SMILES_CANONICAL CACTVS 3.385 "O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1" P0S SMILES CACTVS 3.385 "O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1" P0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "OP1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)O)O)O)O)O" P0S SMILES "OpenEye OEToolkits" 2.0.7 "OP1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)O)O)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 P0S "SYSTEMATIC NAME" ACDLabs 12.01 "2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone" P0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,4,6,8,10,12-hexakis(oxidanyl)-1,3,5,7,9,11-hexaoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5},10$l^{5},12$l^{5}-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P0S "Create component" 2019-07-22 RCSB P0S "Initial release" 2019-11-06 RCSB ##