data_PXJ # _chem_comp.id PXJ _chem_comp.name "N,N'-hexane-1,4-diylbis(2,3-dihydroxybenzamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-23 _chem_comp.pdbx_modified_date 2016-07-01 _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 388.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXJ _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 5A5V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PXJ C1 C1 C 0 1 Y N N -8.562 7.226 2.795 -9.164 1.584 0.003 C1 PXJ 1 PXJ C2 C2 C 0 1 Y N N -8.597 7.498 1.423 -9.195 0.200 0.015 C2 PXJ 2 PXJ C3 C3 C 0 1 Y N N -9.734 7.987 0.874 -8.005 -0.522 0.019 C3 PXJ 3 PXJ C4 C4 C 0 1 Y N N -10.871 8.250 1.677 -6.782 0.158 0.011 C4 PXJ 4 PXJ C5 C5 C 0 1 Y N N -10.823 8.012 3.050 -6.767 1.556 -0.001 C5 PXJ 5 PXJ C6 C6 C 0 1 Y N N -9.662 7.478 3.611 -7.953 2.257 -0.005 C6 PXJ 6 PXJ C8 C8 C 0 1 N N N -12.086 8.888 1.074 -5.514 -0.596 0.015 C8 PXJ 7 PXJ O9 O9 O 0 1 N N N -13.109 9.066 1.712 -5.529 -1.812 0.026 O9 PXJ 8 PXJ N10 N10 N 0 1 N N N -11.943 9.342 -0.174 -4.338 0.062 0.007 N10 PXJ 9 PXJ C11 C11 C 0 1 N N N -13.059 9.813 -0.955 -3.079 -0.686 0.012 C11 PXJ 10 PXJ C12 C12 C 0 1 N N N -12.773 11.020 -1.804 -1.903 0.293 0.001 C12 PXJ 11 PXJ C13 C13 C 0 1 N N N -11.420 11.028 -2.460 -0.588 -0.489 0.005 C13 PXJ 12 PXJ C14 C14 C 0 1 N N N -10.869 12.439 -2.594 0.588 0.489 -0.006 C14 PXJ 13 PXJ C15 C15 C 0 1 N N N -9.918 12.769 -1.474 1.903 -0.293 -0.001 C15 PXJ 14 PXJ C16 C16 C 0 1 N N N -8.569 13.244 -1.981 3.079 0.686 -0.012 C16 PXJ 15 PXJ N17 N17 N 0 1 N N N -7.670 12.104 -1.932 4.338 -0.062 -0.008 N17 PXJ 16 PXJ C18 C18 C 0 1 N N N -6.380 12.147 -2.256 5.514 0.596 -0.016 C18 PXJ 17 PXJ O19 O19 O 0 1 N N N -5.877 13.193 -2.626 5.529 1.812 -0.027 O19 PXJ 18 PXJ C20 C20 C 0 1 Y N N -5.539 10.878 -2.190 6.782 -0.158 -0.012 C20 PXJ 19 PXJ C21 C21 C 0 1 Y N N -6.100 9.617 -1.922 8.005 0.522 -0.020 C21 PXJ 20 PXJ C22 C22 C 0 1 Y N N -5.318 8.478 -1.890 9.195 -0.200 -0.015 C22 PXJ 21 PXJ C23 C23 C 0 1 Y N N -3.944 8.585 -2.124 9.164 -1.584 -0.002 C23 PXJ 22 PXJ C24 C24 C 0 1 Y N N -3.367 9.838 -2.392 7.953 -2.257 0.006 C24 PXJ 23 PXJ C25 C25 C 0 1 Y N N -4.167 10.979 -2.416 6.767 -1.556 0.007 C25 PXJ 24 PXJ O26 O26 O 0 1 N N N -9.680 8.193 -0.464 -8.030 -1.880 0.031 O26 PXJ 25 PXJ O27 O27 O 0 1 N N N -7.541 7.297 0.586 -10.387 -0.454 0.024 O27 PXJ 26 PXJ O28 O28 O 0 1 N N N -7.430 9.425 -1.711 8.030 1.880 -0.033 O28 PXJ 27 PXJ O29 O29 O 0 1 N N N -5.898 7.266 -1.662 10.387 0.454 -0.024 O29 PXJ 28 PXJ H1 H1 H 0 1 N N N -7.664 6.812 3.230 -10.089 2.141 -0.004 H1 PXJ 29 PXJ H5 H5 H 0 1 N N N -11.676 8.239 3.673 -5.827 2.086 -0.007 H5 PXJ 30 PXJ H6 H6 H 0 1 N N N -9.617 7.262 4.668 -7.939 3.337 -0.015 H6 PXJ 31 PXJ HN10 HN10 H 0 0 N N N -11.030 9.356 -0.581 -4.325 1.032 -0.002 HN10 PXJ 32 PXJ H11 H11 H 0 1 N N N -13.380 8.997 -1.619 -3.027 -1.306 0.907 H11 PXJ 33 PXJ H11A H11A H 0 0 N N N -13.876 10.067 -0.264 -3.031 -1.322 -0.873 H11A PXJ 34 PXJ H12 H12 H 0 1 N N N -13.536 11.070 -2.595 -1.954 0.912 -0.895 H12 PXJ 35 PXJ H12A H12A H 0 0 N N N -12.848 11.912 -1.165 -1.951 0.928 0.885 H12A PXJ 36 PXJ H13 H13 H 0 1 N N N -10.725 10.430 -1.852 -0.537 -1.109 0.901 H13 PXJ 37 PXJ H13A H13A H 0 0 N N N -11.507 10.582 -3.462 -0.540 -1.125 -0.879 H13A PXJ 38 PXJ H14 H14 H 0 1 N N N -10.336 12.525 -3.552 0.537 1.109 -0.901 H14 PXJ 39 PXJ H14A H14A H 0 0 N N N -11.706 13.153 -2.574 0.540 1.125 0.878 H14A PXJ 40 PXJ H15 H15 H 0 1 N N N -10.362 13.563 -0.856 1.954 -0.912 0.894 H15 PXJ 41 PXJ H15A H15A H 0 0 N N N -9.768 11.868 -0.861 1.951 -0.928 -0.886 H15A PXJ 42 PXJ H16 H16 H 0 1 N N N -8.661 13.608 -3.015 3.027 1.306 -0.908 H16 PXJ 43 PXJ H16A H16A H 0 0 N N N -8.188 14.053 -1.340 3.031 1.322 0.872 H16A PXJ 44 PXJ HN17 HN17 H 0 0 N N N -8.046 11.227 -1.634 4.325 -1.032 0.001 HN17 PXJ 45 PXJ H23 H23 H 0 1 N N N -3.324 7.701 -2.099 10.089 -2.141 0.001 H23 PXJ 46 PXJ H24 H24 H 0 1 N N N -2.306 9.917 -2.579 7.939 -3.337 0.016 H24 PXJ 47 PXJ H25 H25 H 0 1 N N N -3.723 11.944 -2.610 5.827 -2.086 0.018 H25 PXJ 48 PXJ HO26 HO26 H 0 0 N N N -10.513 8.535 -0.766 -8.040 -2.281 -0.849 HO26 PXJ 49 PXJ HO27 HO27 H 0 0 N N N -7.784 7.547 -0.297 -10.734 -0.651 -0.857 HO27 PXJ 50 PXJ HO28 HO28 H 0 0 N N N -7.596 8.504 -1.549 8.039 2.281 0.847 HO28 PXJ 51 PXJ HO29 HO29 H 0 0 N N N -5.232 6.589 -1.671 10.734 0.652 0.857 HO29 PXJ 52 # 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 PXJ C1 C2 DOUB Y N 1 PXJ C1 C6 SING Y N 2 PXJ C2 C3 SING Y N 3 PXJ C2 O27 SING N N 4 PXJ C3 C4 DOUB Y N 5 PXJ C3 O26 SING N N 6 PXJ C4 C5 SING Y N 7 PXJ C4 C8 SING N N 8 PXJ C5 C6 DOUB Y N 9 PXJ C8 O9 DOUB N N 10 PXJ C8 N10 SING N N 11 PXJ N10 C11 SING N N 12 PXJ C11 C12 SING N N 13 PXJ C12 C13 SING N N 14 PXJ C13 C14 SING N N 15 PXJ C14 C15 SING N N 16 PXJ C15 C16 SING N N 17 PXJ C16 N17 SING N N 18 PXJ N17 C18 SING N N 19 PXJ C18 O19 DOUB N N 20 PXJ C18 C20 SING N N 21 PXJ C20 C21 DOUB Y N 22 PXJ C20 C25 SING Y N 23 PXJ C21 C22 SING Y N 24 PXJ C21 O28 SING N N 25 PXJ C22 C23 DOUB Y N 26 PXJ C22 O29 SING N N 27 PXJ C23 C24 SING Y N 28 PXJ C24 C25 DOUB Y N 29 PXJ C1 H1 SING N N 30 PXJ C5 H5 SING N N 31 PXJ C6 H6 SING N N 32 PXJ N10 HN10 SING N N 33 PXJ C11 H11 SING N N 34 PXJ C11 H11A SING N N 35 PXJ C12 H12 SING N N 36 PXJ C12 H12A SING N N 37 PXJ C13 H13 SING N N 38 PXJ C13 H13A SING N N 39 PXJ C14 H14 SING N N 40 PXJ C14 H14A SING N N 41 PXJ C15 H15 SING N N 42 PXJ C15 H15A SING N N 43 PXJ C16 H16 SING N N 44 PXJ C16 H16A SING N N 45 PXJ N17 HN17 SING N N 46 PXJ C23 H23 SING N N 47 PXJ C24 H24 SING N N 48 PXJ C25 H25 SING N N 49 PXJ O26 HO26 SING N N 50 PXJ O27 HO27 SING N N 51 PXJ O28 HO28 SING N N 52 PXJ O29 HO29 SING N N 53 # 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 PXJ InChI InChI 1.03 "InChI=1S/C20H24N2O6/c23-15-9-5-7-13(17(15)25)19(27)21-11-3-1-2-4-12-22-20(28)14-8-6-10-16(24)18(14)26/h5-10,23-26H,1-4,11-12H2,(H,21,27)(H,22,28)" PXJ InChIKey InChI 1.03 JWUBPLNIABBTRS-UHFFFAOYSA-N PXJ SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c1O" PXJ SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c1O" PXJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2cccc(c2O)O" PXJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2cccc(c2O)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 PXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexyl]-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXJ "Create component" 2015-06-23 EBI PXJ "Initial release" 2016-07-06 RCSB #