data_7LH # _chem_comp.id 7LH _chem_comp.name "(1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-24 _chem_comp.pdbx_modified_date 2017-07-21 _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 356.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LH _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 5GMU _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 7LH CAX C1 C 0 1 Y N N 3.885 7.779 6.356 -4.342 -0.677 -0.437 CAX 7LH 1 7LH CAV C2 C 0 1 Y N N 4.702 8.807 6.798 -5.530 -0.158 -0.926 CAV 7LH 2 7LH OAW O1 O 0 1 N N N 5.853 9.159 6.079 -6.111 -0.707 -2.026 OAW 7LH 3 7LH CAT C3 C 0 1 Y N N 4.441 9.437 8.006 -6.127 0.925 -0.288 CAT 7LH 4 7LH OAU O2 O 0 1 N N N 5.299 10.437 8.466 -7.293 1.438 -0.764 OAU 7LH 5 7LH CAS C4 C 0 1 Y N N 3.338 9.075 8.763 -5.531 1.480 0.832 CAS 7LH 6 7LH CAR C5 C 0 1 Y N N 2.495 8.072 8.320 -4.345 0.958 1.315 CAR 7LH 7 7LH CAQ C6 C 0 1 Y N N 2.760 7.417 7.127 -3.752 -0.118 0.682 CAQ 7LH 8 7LH CAP C7 C 0 1 N N N 1.742 6.359 6.738 -2.460 -0.684 1.212 CAP 7LH 9 7LH CAO C8 C 0 1 N N N 2.006 5.739 5.401 -1.280 0.030 0.548 CAO 7LH 10 7LH CAM C9 C 0 1 N N N 0.927 4.772 4.966 0.012 -0.536 1.078 CAM 7LH 11 7LH OAN O3 O 0 1 N N N -0.106 4.545 5.524 -0.008 -1.419 1.902 OAN 7LH 12 7LH OAL O4 O 0 1 N N N 1.239 4.075 3.828 1.186 -0.058 0.635 OAL 7LH 13 7LH CAK C10 C 0 1 N N R 0.348 3.058 3.402 2.390 -0.650 1.189 CAK 7LH 14 7LH CAY C11 C 0 1 N N N 0.408 1.885 4.410 3.510 0.392 1.205 CAY 7LH 15 7LH CAD C12 C 0 1 N N R 1.764 1.232 4.474 3.786 0.867 -0.223 CAD 7LH 16 7LH CAB C13 C 0 1 N N N 1.654 0.046 5.422 4.889 1.893 -0.207 CAB 7LH 17 7LH OAC O5 O 0 1 N N N 0.643 -0.838 5.254 5.695 1.900 0.693 OAC 7LH 18 7LH OAA O6 O 0 1 N N N 2.625 -0.133 6.358 4.975 2.800 -1.193 OAA 7LH 19 7LH OAE O7 O 0 1 N N N 2.689 2.128 5.030 2.600 1.449 -0.769 OAE 7LH 20 7LH CAF C14 C 0 1 N N N 2.226 0.725 3.082 4.210 -0.325 -1.083 CAF 7LH 21 7LH CAG C15 C 0 1 N N R 2.272 1.946 2.150 3.091 -1.368 -1.099 CAG 7LH 22 7LH OAH O8 O 0 1 N N N 2.654 1.564 0.827 3.488 -2.481 -1.902 OAH 7LH 23 7LH CAI C16 C 0 1 N N S 0.901 2.583 2.043 2.815 -1.842 0.329 CAI 7LH 24 7LH OAJ O9 O 0 1 N N N 1.013 3.708 1.205 1.769 -2.816 0.315 OAJ 7LH 25 7LH H1 H1 H 0 1 N N N 4.106 7.262 5.434 -3.879 -1.520 -0.928 H1 7LH 26 7LH H2 H2 H 0 1 N N N 6.294 9.877 6.518 -6.734 -1.419 -1.828 H2 7LH 27 7LH H3 H3 H 0 1 N N N 4.985 10.766 9.300 -8.085 1.032 -0.385 H3 7LH 28 7LH H4 H4 H 0 1 N N N 3.137 9.576 9.698 -5.992 2.321 1.329 H4 7LH 29 7LH H5 H5 H 0 1 N N N 1.629 7.799 8.904 -3.881 1.391 2.189 H5 7LH 30 7LH H6 H6 H 0 1 N N N 0.746 6.826 6.715 -2.414 -0.536 2.291 H6 7LH 31 7LH H7 H7 H 0 1 N N N 1.757 5.565 7.499 -2.411 -1.750 0.989 H7 7LH 32 7LH H8 H8 H 0 1 N N N 2.962 5.197 5.450 -1.326 -0.118 -0.531 H8 7LH 33 7LH H9 H9 H 0 1 N N N 2.078 6.542 4.652 -1.329 1.096 0.771 H9 7LH 34 7LH H10 H10 H 0 1 N N N -0.685 3.421 3.294 2.193 -0.988 2.207 H10 7LH 35 7LH H11 H11 H 0 1 N N N 0.156 2.269 5.410 3.207 1.241 1.818 H11 7LH 36 7LH H12 H12 H 0 1 N N N -0.332 1.128 4.111 4.414 -0.052 1.622 H12 7LH 37 7LH H13 H13 H 0 1 N N N 2.463 -0.940 6.833 5.700 3.438 -1.140 H13 7LH 38 7LH H14 H14 H 0 1 N N N 2.378 2.419 5.879 2.702 1.773 -1.674 H14 7LH 39 7LH H15 H15 H 0 1 N N N 1.513 -0.018 2.695 4.407 0.012 -2.100 H15 7LH 40 7LH H16 H16 H 0 1 N N N 3.225 0.270 3.158 5.115 -0.770 -0.667 H16 7LH 41 7LH H17 H17 H 0 1 N N N 2.982 2.680 2.558 2.187 -0.924 -1.515 H17 7LH 42 7LH H18 H18 H 0 1 N N N 3.513 1.158 0.850 3.679 -2.254 -2.822 H18 7LH 43 7LH H19 H19 H 0 1 N N N 0.200 1.852 1.614 3.719 -2.286 0.746 H19 7LH 44 7LH H20 H20 H 0 1 N N N 0.164 4.127 1.121 1.970 -3.601 -0.213 H20 7LH 45 # 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 7LH OAH CAG SING N N 1 7LH OAJ CAI SING N N 2 7LH CAI CAG SING N N 3 7LH CAI CAK SING N N 4 7LH CAG CAF SING N N 5 7LH CAF CAD SING N N 6 7LH CAK OAL SING N N 7 7LH CAK CAY SING N N 8 7LH OAL CAM SING N N 9 7LH CAY CAD SING N N 10 7LH CAD OAE SING N N 11 7LH CAD CAB SING N N 12 7LH CAM CAO SING N N 13 7LH CAM OAN DOUB N N 14 7LH OAC CAB DOUB N N 15 7LH CAO CAP SING N N 16 7LH CAB OAA SING N N 17 7LH OAW CAV SING N N 18 7LH CAX CAV DOUB Y N 19 7LH CAX CAQ SING Y N 20 7LH CAP CAQ SING N N 21 7LH CAV CAT SING Y N 22 7LH CAQ CAR DOUB Y N 23 7LH CAT OAU SING N N 24 7LH CAT CAS DOUB Y N 25 7LH CAR CAS SING Y N 26 7LH CAX H1 SING N N 27 7LH OAW H2 SING N N 28 7LH OAU H3 SING N N 29 7LH CAS H4 SING N N 30 7LH CAR H5 SING N N 31 7LH CAP H6 SING N N 32 7LH CAP H7 SING N N 33 7LH CAO H8 SING N N 34 7LH CAO H9 SING N N 35 7LH CAK H10 SING N N 36 7LH CAY H11 SING N N 37 7LH CAY H12 SING N N 38 7LH OAA H13 SING N N 39 7LH OAE H14 SING N N 40 7LH CAF H15 SING N N 41 7LH CAF H16 SING N N 42 7LH CAG H17 SING N N 43 7LH OAH H18 SING N N 44 7LH CAI H19 SING N N 45 7LH OAJ H20 SING N N 46 # 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 7LH InChI InChI 1.03 "InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1" 7LH InChIKey InChI 1.03 RLGFSACCIOSKQS-UNIGVISCSA-N 7LH SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)CCc2ccc(O)c(O)c2)[C@H]1O)C(O)=O" 7LH SMILES CACTVS 3.385 "O[CH]1C[C](O)(C[CH](OC(=O)CCc2ccc(O)c(O)c2)[CH]1O)C(O)=O" 7LH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CCC(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O)O" 7LH SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CCC(=O)OC2CC(CC(C2O)O)(C(=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 7LH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{R},4~{S},5~{R})-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic 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 7LH "Create component" 2016-11-24 RCSB 7LH "Initial release" 2017-07-26 RCSB #