data_PRU # _chem_comp.id PRU _chem_comp.name "(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Polyacrylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 290.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRU _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 3WY1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PRU O42 O42 O 0 1 N N N -6.135 -19.437 16.836 -5.112 1.534 -1.047 O42 PRU 1 PRU O41 O41 O 0 1 N N N -6.398 -20.982 18.351 -6.385 0.287 0.260 O41 PRU 2 PRU C4 C4 C 0 1 N N N -6.149 -19.775 18.049 -5.187 0.661 -0.215 C4 PRU 3 PRU C41 C41 C 0 1 N N N -5.849 -18.731 19.110 -3.934 -0.009 0.288 C41 PRU 4 PRU C32 C32 C 0 1 N N N -7.030 -17.838 19.444 -2.716 0.598 -0.410 C32 PRU 5 PRU C3 C3 C 0 1 N N N -5.495 -15.950 18.733 -1.453 -1.533 -0.304 C3 PRU 6 PRU O31 O31 O 0 1 N N N -4.302 -16.121 19.165 -0.430 -2.332 0.038 O31 PRU 7 PRU O32 O32 O 0 1 N N N -5.634 -15.415 17.605 -2.381 -1.978 -0.936 O32 PRU 8 PRU C22 C22 C 0 1 N N N -8.020 -15.720 18.979 -0.219 0.609 -0.502 C22 PRU 9 PRU C2 C2 C 0 1 N N N -7.735 -13.287 18.489 1.103 0.326 1.577 C2 PRU 10 PRU O21 O21 O 0 1 N N N -8.323 -12.625 17.583 0.213 0.962 2.090 O21 PRU 11 PRU O22 O22 O 0 1 N N N -6.492 -13.099 18.710 2.137 -0.101 2.319 O22 PRU 12 PRU C10 C10 C 0 1 N N N -8.957 -12.532 22.604 3.529 -1.548 -0.481 C10 PRU 13 PRU C11 C11 C 0 1 N N R -8.168 -12.660 21.301 3.544 -0.074 -0.070 C11 PRU 14 PRU C12 C12 C 0 1 N N N -8.417 -14.061 20.808 2.278 0.612 -0.588 C12 PRU 15 PRU C1 C1 C 0 1 N N N -6.665 -12.615 21.514 4.757 0.599 -0.659 C1 PRU 16 PRU O12 O12 O 0 1 N N N -6.044 -13.710 21.527 4.623 1.532 -1.414 O12 PRU 17 PRU O11 O11 O 0 1 N N N -5.983 -11.551 21.627 5.986 0.162 -0.343 O11 PRU 18 PRU C21 C21 C 0 1 N N R -8.499 -14.309 19.316 1.053 0.011 0.104 C21 PRU 19 PRU C31 C31 C 0 1 N N R -6.745 -16.344 19.525 -1.444 -0.082 0.101 C31 PRU 20 PRU H1 H1 H 0 1 N N N -6.547 -21.483 17.558 -7.160 0.746 -0.093 H1 PRU 21 PRU H2 H2 H 0 1 N N N -5.536 -19.250 20.028 -3.849 0.141 1.364 H2 PRU 22 PRU H3 H3 H 0 1 N N N -5.026 -18.097 18.749 -3.981 -1.077 0.073 H3 PRU 23 PRU H4 H4 H 0 1 N N N -7.796 -17.992 18.669 -2.800 0.448 -1.486 H4 PRU 24 PRU H5 H5 H 0 1 N N N -7.426 -18.157 20.419 -2.668 1.666 -0.195 H5 PRU 25 PRU H6 H6 H 0 1 N N N -3.682 -15.796 18.523 -0.480 -3.255 -0.244 H6 PRU 26 PRU H7 H7 H 0 1 N N N -8.835 -16.392 19.287 -0.259 1.676 -0.284 H7 PRU 27 PRU H8 H8 H 0 1 N N N -7.918 -15.745 17.884 -0.212 0.458 -1.582 H8 PRU 28 PRU H9 H9 H 0 1 N N N -6.161 -12.436 18.115 2.125 0.125 3.260 H9 PRU 29 PRU H10 H10 H 0 1 N N N -8.817 -11.523 23.020 4.431 -2.037 -0.113 H10 PRU 30 PRU H11 H11 H 0 1 N N N -10.025 -12.701 22.404 2.652 -2.035 -0.056 H11 PRU 31 PRU H12 H12 H 0 1 N N N -8.596 -13.280 23.326 3.494 -1.622 -1.568 H12 PRU 32 PRU H13 H13 H 0 1 N N N -8.491 -11.909 20.565 3.579 -0.001 1.016 H13 PRU 33 PRU H14 H14 H 0 1 N N N -9.372 -14.391 21.243 2.330 1.679 -0.373 H14 PRU 34 PRU H15 H15 H 0 1 N N N -7.601 -14.689 21.195 2.198 0.462 -1.664 H15 PRU 35 PRU H16 H16 H 0 1 N N N -5.062 -11.771 21.707 6.734 0.626 -0.745 H16 PRU 36 PRU H17 H17 H 0 1 N N N -9.558 -14.243 19.026 1.050 -1.069 -0.037 H17 PRU 37 PRU H18 H18 H 0 1 N N N -6.616 -16.053 20.578 -1.404 -0.008 1.188 H18 PRU 38 # # 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 PRU O42 C4 DOUB N N 1 PRU O21 C2 DOUB N N 2 PRU O32 C3 DOUB N N 3 PRU C4 O41 SING N N 4 PRU C4 C41 SING N N 5 PRU C2 O22 SING N N 6 PRU C2 C21 SING N N 7 PRU C3 O31 SING N N 8 PRU C3 C31 SING N N 9 PRU C22 C21 SING N N 10 PRU C22 C31 SING N N 11 PRU C41 C32 SING N N 12 PRU C21 C12 SING N N 13 PRU C32 C31 SING N N 14 PRU C12 C11 SING N N 15 PRU C11 C1 SING N N 16 PRU C11 C10 SING N N 17 PRU C1 O12 DOUB N N 18 PRU C1 O11 SING N N 19 PRU O41 H1 SING N N 20 PRU C41 H2 SING N N 21 PRU C41 H3 SING N N 22 PRU C32 H4 SING N N 23 PRU C32 H5 SING N N 24 PRU O31 H6 SING N N 25 PRU C22 H7 SING N N 26 PRU C22 H8 SING N N 27 PRU O22 H9 SING N N 28 PRU C10 H10 SING N N 29 PRU C10 H11 SING N N 30 PRU C10 H12 SING N N 31 PRU C11 H13 SING N N 32 PRU C12 H14 SING N N 33 PRU C12 H15 SING N N 34 PRU O11 H16 SING N N 35 PRU C21 H17 SING N N 36 PRU C31 H18 SING N N 37 # # 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 PRU SMILES ACDLabs 12.01 "O=C(O)C(CC(C(=O)O)CCC(=O)O)CC(C(=O)O)C" PRU InChI InChI 1.03 "InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-,8-/m1/s1" PRU InChIKey InChI 1.03 UEYGDIASMOPQFG-BWZBUEFSSA-N PRU SMILES_CANONICAL CACTVS 3.385 "C[C@H](C[C@H](C[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O" PRU SMILES CACTVS 3.385 "C[CH](C[CH](C[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O" PRU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O" PRU SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=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 PRU "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid" PRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PRU "Create component" 2014-08-27 PDBJ PRU "Initial release" 2015-06-10 RCSB PRU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PRU _pdbx_chem_comp_synonyms.name "Polyacrylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##