data_4MX # _chem_comp.id 4MX _chem_comp.name "2,4-bis(oxidanyl)-6-pentyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2016-01-22 _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 224.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4MX _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 5B09 _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 4MX C1 C1 C 0 1 N N N 9.396 18.968 8.477 -4.361 -0.609 -0.831 C1 4MX 1 4MX O1 O1 O 0 1 N N N 12.326 19.920 4.563 0.390 2.680 1.259 O1 4MX 2 4MX O2 O2 O 0 1 N N N 14.585 16.997 2.784 3.001 1.725 -0.765 O2 4MX 3 4MX C2 C2 C 0 1 N N N 10.810 19.518 8.378 -3.397 -0.533 0.354 C2 4MX 4 4MX C3 C3 C 0 1 N N N 11.780 18.467 7.857 -1.956 -0.576 -0.157 C3 4MX 5 4MX C4 C4 C 0 1 N N N 11.264 17.980 6.516 -0.991 -0.500 1.028 C4 4MX 6 4MX C5 C5 C 0 1 Y N N 12.276 17.124 5.786 0.428 -0.543 0.524 C5 4MX 7 4MX C6 C6 C 0 1 Y N N 12.552 15.850 6.272 1.105 -1.739 0.472 C6 4MX 8 4MX C7 C7 C 0 1 Y N N 13.459 14.999 5.644 2.416 -1.784 0.008 C7 4MX 9 4MX C8 C8 C 0 1 Y N N 14.130 15.386 4.485 3.051 -0.622 -0.407 C8 4MX 10 4MX C9 C9 C 0 1 Y N N 13.917 16.639 3.919 2.382 0.588 -0.360 C9 4MX 11 4MX C10 C10 C 0 1 Y N N 12.963 17.585 4.553 1.057 0.634 0.103 C10 4MX 12 4MX C11 C11 C 0 1 N N N 12.749 18.935 3.917 0.335 1.915 0.150 C11 4MX 13 4MX O O3 O 0 1 N N N 13.046 19.050 2.712 -0.312 2.284 -0.811 O 4MX 14 4MX O3 O4 O 0 1 N N N 13.686 13.766 6.179 3.076 -2.968 -0.038 O3 4MX 15 4MX C C12 C 0 1 N N N 8.498 19.987 9.141 -5.803 -0.566 -0.319 C 4MX 16 4MX H1 H1 H 0 1 N N N 9.017 18.749 7.468 -4.187 0.237 -1.496 H1 4MX 17 4MX H2 H2 H 0 1 N N N 9.404 18.044 9.074 -4.197 -1.539 -1.375 H2 4MX 18 4MX H3 H3 H 0 1 N N N 12.288 20.680 3.994 -0.101 3.513 1.243 H3 4MX 19 4MX H4 H4 H 0 1 N N N 14.229 17.812 2.450 2.886 1.923 -1.704 H4 4MX 20 4MX H5 H5 H 0 1 N N N 11.138 19.844 9.376 -3.562 0.397 0.898 H5 4MX 21 4MX H6 H6 H 0 1 N N N 10.812 20.378 7.692 -3.572 -1.378 1.020 H6 4MX 22 4MX H7 H7 H 0 1 N N N 11.835 17.626 8.564 -1.791 -1.506 -0.701 H7 4MX 23 4MX H8 H8 H 0 1 N N N 12.780 18.909 7.735 -1.781 0.270 -0.823 H8 4MX 24 4MX H9 H9 H 0 1 N N N 11.024 18.853 5.892 -1.156 0.430 1.572 H9 4MX 25 4MX H10 H10 H 0 1 N N N 10.353 17.386 6.682 -1.166 -1.346 1.693 H10 4MX 26 4MX H11 H11 H 0 1 N N N 12.047 15.510 7.164 0.617 -2.647 0.794 H11 4MX 27 4MX H12 H12 H 0 1 N N N 14.825 14.703 4.020 4.069 -0.662 -0.766 H12 4MX 28 4MX H13 H13 H 0 1 N N N 13.157 13.657 6.960 2.972 -3.444 -0.874 H13 4MX 29 4MX H14 H14 H 0 1 N N N 7.476 19.586 9.211 -6.490 -0.620 -1.164 H14 4MX 30 4MX H15 H15 H 0 1 N N N 8.876 20.206 10.151 -5.977 -1.411 0.346 H15 4MX 31 4MX H16 H16 H 0 1 N N N 8.489 20.911 8.545 -5.968 0.365 0.225 H16 4MX 32 # 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 4MX O C11 DOUB N N 1 4MX O2 C9 SING N N 2 4MX C11 C10 SING N N 3 4MX C11 O1 SING N N 4 4MX C9 C8 DOUB Y N 5 4MX C9 C10 SING Y N 6 4MX C8 C7 SING Y N 7 4MX C10 C5 DOUB Y N 8 4MX C7 O3 SING N N 9 4MX C7 C6 DOUB Y N 10 4MX C5 C6 SING Y N 11 4MX C5 C4 SING N N 12 4MX C4 C3 SING N N 13 4MX C3 C2 SING N N 14 4MX C2 C1 SING N N 15 4MX C1 C SING N N 16 4MX C1 H1 SING N N 17 4MX C1 H2 SING N N 18 4MX O1 H3 SING N N 19 4MX O2 H4 SING N N 20 4MX C2 H5 SING N N 21 4MX C2 H6 SING N N 22 4MX C3 H7 SING N N 23 4MX C3 H8 SING N N 24 4MX C4 H9 SING N N 25 4MX C4 H10 SING N N 26 4MX C6 H11 SING N N 27 4MX C8 H12 SING N N 28 4MX O3 H13 SING N N 29 4MX C H14 SING N N 30 4MX C H15 SING N N 31 4MX C H16 SING N N 32 # 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 4MX InChI InChI 1.03 "InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)" 4MX InChIKey InChI 1.03 SXFKFRRXJUJGSS-UHFFFAOYSA-N 4MX SMILES_CANONICAL CACTVS 3.385 "CCCCCc1cc(O)cc(O)c1C(O)=O" 4MX SMILES CACTVS 3.385 "CCCCCc1cc(O)cc(O)c1C(O)=O" 4MX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCc1cc(cc(c1C(=O)O)O)O" 4MX SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCc1cc(cc(c1C(=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 4MX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,4-bis(oxidanyl)-6-pentyl-benzoic 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 4MX "Create component" 2015-10-29 PDBJ 4MX "Initial release" 2016-01-27 RCSB #