data_96P # _chem_comp.id 96P _chem_comp.name "(2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 F3 N O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-02 _chem_comp.pdbx_modified_date 2013-12-20 _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 583.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96P _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 4G8O _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 96P F3 F3 F 0 1 N N N 31.230 -22.344 -92.387 -8.995 1.501 -2.014 F3 96P 1 96P C24 C24 C 0 1 N N N 30.207 -23.187 -92.300 -8.493 1.758 -0.734 C24 96P 2 96P F1 F1 F 0 1 N N N 29.149 -22.431 -92.025 -7.639 2.865 -0.782 F1 96P 3 96P F2 F2 F 0 1 N N N 30.012 -23.648 -93.527 -9.554 2.025 0.138 F2 96P 4 96P C23 C23 C 0 1 Y N N 30.427 -24.280 -91.300 -7.730 0.555 -0.243 C23 96P 5 96P C22 C22 C 0 1 Y N N 29.363 -24.821 -90.587 -8.386 -0.440 0.459 C22 96P 6 96P C21 C21 C 0 1 Y N N 29.572 -25.847 -89.675 -7.688 -1.545 0.911 C21 96P 7 96P C20 C20 C 0 1 Y N N 30.851 -26.349 -89.462 -6.334 -1.658 0.661 C20 96P 8 96P C25 C25 C 0 1 Y N N 31.706 -24.784 -91.084 -6.378 0.444 -0.500 C25 96P 9 96P C19 C19 C 0 1 Y N N 31.914 -25.810 -90.173 -5.674 -0.662 -0.043 C19 96P 10 96P O12 O12 O 0 1 N N N 33.218 -26.309 -89.976 -4.343 -0.773 -0.294 O12 96P 11 96P C1 C1 C 0 1 N N N 33.993 -25.740 -88.998 -3.525 0.077 0.355 C1 96P 12 96P O1 O1 O 0 1 N N N 33.627 -24.818 -88.300 -3.973 0.822 1.204 O1 96P 13 96P N N N 0 1 N N N 35.193 -26.338 -88.919 -2.210 0.101 0.063 N 96P 14 96P C2 C2 C 0 1 N N N 36.193 -25.951 -87.934 -1.320 1.026 0.770 C2 96P 15 96P C3 C3 C 0 1 N N S 37.443 -26.800 -88.037 0.110 0.853 0.253 C3 96P 16 96P O7 O7 O 0 1 N N N 37.486 -27.766 -89.139 0.547 -0.512 0.487 O7 96P 17 96P C12 C12 C 0 1 N N N 38.498 -27.675 -90.024 1.437 -1.027 -0.384 C12 96P 18 96P C13 C13 C 0 1 Y N N 38.268 -28.527 -91.231 1.925 -2.408 -0.209 C13 96P 19 96P C18 C18 C 0 1 Y N N 39.265 -28.617 -92.201 2.849 -2.943 -1.112 C18 96P 20 96P C17 C17 C 0 1 Y N N 39.077 -29.415 -93.320 3.305 -4.237 -0.946 C17 96P 21 96P O11 O11 O 0 1 N N N 40.053 -29.514 -94.261 4.204 -4.759 -1.823 O11 96P 22 96P C16 C16 C 0 1 Y N N 37.888 -30.127 -93.487 2.845 -5.008 0.119 C16 96P 23 96P O10 O10 O 0 1 N N N 37.703 -30.908 -94.585 3.294 -6.280 0.280 O10 96P 24 96P C15 C15 C 0 1 Y N N 36.891 -30.031 -92.515 1.925 -4.477 1.020 C15 96P 25 96P O9 O9 O 0 1 N N N 35.722 -30.700 -92.695 1.478 -5.232 2.059 O9 96P 26 96P C14 C14 C 0 1 Y N N 37.082 -29.242 -91.389 1.470 -3.181 0.862 C14 96P 27 96P O8 O8 O 0 1 N N N 39.448 -26.947 -89.878 1.838 -0.354 -1.313 O8 96P 28 96P C4 C4 C 0 1 N N N 37.726 -27.499 -86.733 1.039 1.819 0.991 C4 96P 29 96P O2 O2 O 0 1 N N N 39.143 -27.524 -86.428 2.372 1.739 0.421 O2 96P 30 96P C5 C5 C 0 1 N N N 39.598 -28.568 -85.717 3.318 2.532 0.961 C5 96P 31 96P O3 O3 O 0 1 N N N 38.959 -29.577 -85.531 3.036 3.271 1.884 O3 96P 32 96P C6 C6 C 0 1 Y N N 40.973 -28.337 -85.177 4.694 2.504 0.433 C6 96P 33 96P C11 C11 C 0 1 Y N N 41.664 -27.157 -85.451 5.018 1.660 -0.633 C11 96P 34 96P C10 C10 C 0 1 Y N N 42.917 -26.941 -84.896 6.309 1.636 -1.126 C10 96P 35 96P O6 O6 O 0 1 N N N 43.633 -25.828 -85.186 6.625 0.814 -2.163 O6 96P 36 96P C9 C9 C 0 1 Y N N 43.487 -27.890 -84.048 7.286 2.453 -0.563 C9 96P 37 96P O5 O5 O 0 1 N N N 44.695 -27.658 -83.471 8.554 2.427 -1.051 O5 96P 38 96P C8 C8 C 0 1 Y N N 42.796 -29.070 -83.781 6.966 3.296 0.498 C8 96P 39 96P O4 O4 O 0 1 N N N 43.373 -29.979 -82.953 7.923 4.093 1.045 O4 96P 40 96P C7 C7 C 0 1 Y N N 41.548 -29.297 -84.346 5.676 3.327 0.992 C7 96P 41 96P H1 H1 H 0 1 N N N 28.365 -24.440 -90.744 -9.444 -0.353 0.655 H1 96P 42 96P H2 H2 H 0 1 N N N 28.736 -26.257 -89.128 -8.203 -2.320 1.459 H2 96P 43 96P H3 H3 H 0 1 N N N 31.015 -27.147 -88.753 -5.790 -2.521 1.015 H3 96P 44 96P H4 H4 H 0 1 N N N 32.543 -24.374 -91.629 -5.867 1.219 -1.053 H4 96P 45 96P H5 H5 H 0 1 N N N 35.407 -27.075 -89.560 -1.852 -0.493 -0.615 H5 96P 46 96P H6 H6 H 0 1 N N N 36.464 -24.897 -88.097 -1.647 2.051 0.594 H6 96P 47 96P H7 H7 H 0 1 N N N 35.765 -26.068 -86.927 -1.349 0.813 1.838 H7 96P 48 96P H8 H8 H 0 1 N N N 38.276 -26.100 -88.198 0.139 1.066 -0.815 H8 96P 49 96P H9 H9 H 0 1 N N N 40.185 -28.065 -92.081 3.206 -2.346 -1.938 H9 96P 50 96P H10 H10 H 0 1 N N N 40.794 -28.976 -94.008 5.127 -4.611 -1.574 H10 96P 51 96P H11 H11 H 0 1 N N N 36.847 -31.318 -94.542 4.088 -6.350 0.828 H11 96P 52 96P H12 H12 H 0 1 N N N 35.147 -30.539 -91.956 2.012 -5.152 2.861 H12 96P 53 96P H13 H13 H 0 1 N N N 36.311 -29.182 -90.635 0.757 -2.770 1.561 H13 96P 54 96P H14 H14 H 0 1 N N N 37.198 -26.971 -85.925 0.661 2.836 0.890 H14 96P 55 96P H15 H15 H 0 1 N N N 37.358 -28.534 -86.797 1.079 1.549 2.047 H15 96P 56 96P H16 H16 H 0 1 N N N 41.223 -26.411 -86.096 4.261 1.026 -1.069 H16 96P 57 96P H17 H17 H 0 1 N N N 44.459 -25.852 -84.718 6.509 1.218 -3.034 H17 96P 58 96P H18 H18 H 0 1 N N N 44.935 -28.400 -82.928 8.715 3.061 -1.763 H18 96P 59 96P H19 H19 H 0 1 N N N 44.218 -29.655 -82.666 7.992 4.964 0.631 H19 96P 60 96P H20 H20 H 0 1 N N N 41.023 -30.218 -84.141 5.427 3.984 1.812 H20 96P 61 # 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 96P O10 C16 SING N N 1 96P O11 C17 SING N N 2 96P F2 C24 SING N N 3 96P C16 C17 DOUB Y N 4 96P C16 C15 SING Y N 5 96P C17 C18 SING Y N 6 96P O9 C15 SING N N 7 96P C15 C14 DOUB Y N 8 96P F3 C24 SING N N 9 96P C24 F1 SING N N 10 96P C24 C23 SING N N 11 96P C18 C13 DOUB Y N 12 96P C14 C13 SING Y N 13 96P C23 C25 DOUB Y N 14 96P C23 C22 SING Y N 15 96P C13 C12 SING N N 16 96P C25 C19 SING Y N 17 96P C22 C21 DOUB Y N 18 96P C19 O12 SING N N 19 96P C19 C20 DOUB Y N 20 96P C12 O8 DOUB N N 21 96P C12 O7 SING N N 22 96P O12 C1 SING N N 23 96P C21 C20 SING Y N 24 96P O7 C3 SING N N 25 96P C1 N SING N N 26 96P C1 O1 DOUB N N 27 96P N C2 SING N N 28 96P C3 C2 SING N N 29 96P C3 C4 SING N N 30 96P C4 O2 SING N N 31 96P O2 C5 SING N N 32 96P C5 O3 DOUB N N 33 96P C5 C6 SING N N 34 96P C11 C6 DOUB Y N 35 96P C11 C10 SING Y N 36 96P O6 C10 SING N N 37 96P C6 C7 SING Y N 38 96P C10 C9 DOUB Y N 39 96P C7 C8 DOUB Y N 40 96P C9 C8 SING Y N 41 96P C9 O5 SING N N 42 96P C8 O4 SING N N 43 96P C22 H1 SING N N 44 96P C21 H2 SING N N 45 96P C20 H3 SING N N 46 96P C25 H4 SING N N 47 96P N H5 SING N N 48 96P C2 H6 SING N N 49 96P C2 H7 SING N N 50 96P C3 H8 SING N N 51 96P C18 H9 SING N N 52 96P O11 H10 SING N N 53 96P O10 H11 SING N N 54 96P O9 H12 SING N N 55 96P C14 H13 SING N N 56 96P C4 H14 SING N N 57 96P C4 H15 SING N N 58 96P C11 H16 SING N N 59 96P O6 H17 SING N N 60 96P O5 H18 SING N N 61 96P O4 H19 SING N N 62 96P C7 H20 SING N N 63 # 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 96P SMILES ACDLabs 12.01 "FC(F)(F)c3cc(OC(=O)NCC(OC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c2cc(O)c(O)c(O)c2)ccc3" 96P InChI InChI 1.03 "InChI=1S/C25H20F3NO12/c26-25(27,28)13-2-1-3-14(8-13)41-24(38)29-9-15(40-23(37)12-6-18(32)21(35)19(33)7-12)10-39-22(36)11-4-16(30)20(34)17(31)5-11/h1-8,15,30-35H,9-10H2,(H,29,38)/t15-/m0/s1" 96P InChIKey InChI 1.03 OXWKLJPAKUDPJY-HNNXBMFYSA-N 96P SMILES_CANONICAL CACTVS 3.370 "Oc1cc(cc(O)c1O)C(=O)OC[C@H](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3" 96P SMILES CACTVS 3.370 "Oc1cc(cc(O)c1O)C(=O)OC[CH](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3" 96P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F" 96P SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)OC(=O)NCC(COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F" # 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 96P "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)" 96P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-propyl] 3,4,5-tris(oxidanyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96P "Create component" 2012-08-02 RCSB 96P "Initial release" 2013-12-25 RCSB #