data_P0J # _chem_comp.id P0J _chem_comp.name "2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H4 O12 P4" _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 319.920 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0J _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 6PVW _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 P0J O O1 O 0 1 N N N -44.329 -23.501 31.445 1.684 -0.027 0.613 O P0J 1 P0J O01 O2 O 0 1 N N N -43.411 -22.497 33.577 0.031 1.566 -0.643 O01 P0J 2 P0J O02 O3 O 0 1 N N N -41.427 -26.420 33.522 -1.610 -1.562 -1.470 O02 P0J 3 P0J O03 O4 O 0 1 N N N -41.048 -21.821 33.841 -1.542 2.494 1.116 O03 P0J 4 P0J O04 O5 O 0 1 N N N -41.652 -25.891 31.101 -2.533 -2.333 0.750 O04 P0J 5 P0J O1 O6 O 0 1 N N N -45.958 -24.975 32.674 1.569 -1.613 -1.472 O1 P0J 6 P0J O2 O7 O 0 1 N N N -43.458 -25.478 32.545 -0.027 -2.016 0.589 O2 P0J 7 P0J O3 O8 O 0 1 N N N -44.837 -25.773 30.611 2.469 -2.415 0.747 O3 P0J 8 P0J O3A O9 O 0 1 N N N -42.076 -23.598 35.277 -2.560 1.813 -1.094 O3A P0J 9 P0J O4 O10 O 0 1 N N N -41.576 -24.007 32.806 -1.671 0.027 0.616 O4 P0J 10 P0J O5 O11 O 0 1 N N N -43.256 -21.340 31.330 1.637 2.442 1.112 O5 P0J 11 P0J O6 O12 O 0 1 N N N -45.484 -21.547 32.490 2.630 1.725 -1.097 O6 P0J 12 P0J P01 P1 P 0 1 N N N -41.941 -25.442 32.506 -1.487 -1.487 0.134 P01 P0J 13 P0J P02 P2 P 0 1 N N N -44.116 -22.138 32.271 1.505 1.451 0.022 P02 P0J 14 P0J P1 P3 P 0 1 N N N -44.705 -24.907 31.844 1.450 -1.535 0.132 P1 P0J 15 P0J P2 P4 P 0 1 N N N -41.966 -22.989 33.873 -1.445 1.499 0.025 P2 P0J 16 P0J H1 H1 H 0 1 N N N -41.010 -27.149 33.078 -2.461 -1.258 -1.813 H1 P0J 17 P0J H2 H2 H 0 1 N N N -46.585 -25.552 32.255 1.438 -2.500 -1.834 H2 P0J 18 P0J H3 H3 H 0 1 N N N -41.528 -23.108 35.879 -3.467 1.790 -0.762 H3 P0J 19 P0J H4 H4 H 0 1 N N N -45.570 -20.749 31.981 2.580 2.604 -1.498 H4 P0J 20 # # 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 P0J O3 P1 DOUB N N 1 P0J O04 P01 DOUB N N 2 P0J O5 P02 DOUB N N 3 P0J O P1 SING N N 4 P0J O P02 SING N N 5 P0J P1 O2 SING N N 6 P0J P1 O1 SING N N 7 P0J P02 O6 SING N N 8 P0J P02 O01 SING N N 9 P0J P01 O2 SING N N 10 P0J P01 O4 SING N N 11 P0J P01 O02 SING N N 12 P0J O4 P2 SING N N 13 P0J O01 P2 SING N N 14 P0J O03 P2 DOUB N N 15 P0J P2 O3A SING N N 16 P0J O02 H1 SING N N 17 P0J O1 H2 SING N N 18 P0J O3A H3 SING N N 19 P0J O6 H4 SING N N 20 # # 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 P0J SMILES ACDLabs 12.01 "O1P(O)(OP(O)(=O)OP(OP1(=O)O)(=O)O)=O" P0J InChI InChI 1.03 "InChI=1S/H4O12P4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)" P0J InChIKey InChI 1.03 GIXFALHDORQSOQ-UHFFFAOYSA-N P0J SMILES_CANONICAL CACTVS 3.385 "O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1" P0J SMILES CACTVS 3.385 "O[P]1(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O1" P0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "OP1(=O)OP(=O)(OP(=O)(OP(=O)(O1)O)O)O" P0J SMILES "OpenEye OEToolkits" 2.0.7 "OP1(=O)OP(=O)(OP(=O)(OP(=O)(O1)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 P0J "SYSTEMATIC NAME" ACDLabs 12.01 "2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone" P0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,4,6,8-tetrakis(oxidanyl)-1,3,5,7,2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetraoxatetraphosphocane 2,4,6,8-tetraoxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P0J "Create component" 2019-07-22 RCSB P0J "Initial release" 2019-11-06 RCSB ##