data_SAX # _chem_comp.id SAX _chem_comp.name "2-(dodecyloxy)-6-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-17 _chem_comp.pdbx_modified_date 2012-12-14 _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 322.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAX _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 3SH0 _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 SAX C1 C1 C 0 1 Y N N -14.080 7.236 7.322 -5.494 0.220 0.029 C1 SAX 1 SAX O1 O1 O 0 1 N N N -14.743 9.075 8.653 -7.886 0.214 0.037 O1 SAX 2 SAX C2 C2 C 0 1 Y N N -15.088 8.068 7.780 -6.715 -0.472 0.018 C2 SAX 3 SAX O2 O2 O 0 1 N N N -13.454 5.353 5.945 -3.104 0.153 0.014 O2 SAX 4 SAX C3 C3 C 0 1 Y N N -16.399 7.886 7.345 -6.721 -1.856 -0.014 C3 SAX 5 SAX O3 O3 O 0 1 N N N -11.840 6.560 7.777 -5.464 2.273 1.130 O3 SAX 6 SAX C4 C4 C 0 1 Y N N -16.745 6.861 6.449 -5.530 -2.557 -0.035 C4 SAX 7 SAX O4 O4 O 0 1 N N N -12.448 8.596 8.466 -5.471 2.391 -1.088 O4 SAX 8 SAX C5 C5 C 0 1 Y N N -15.734 6.007 5.997 -4.321 -1.887 -0.023 C5 SAX 9 SAX C6 C6 C 0 1 Y N N -14.410 6.200 6.438 -4.291 -0.502 0.003 C6 SAX 10 SAX C7 C7 C 0 1 N N N -13.859 4.407 4.930 -1.920 -0.648 -0.003 C7 SAX 11 SAX C8 C8 C 0 1 N N N -12.607 3.885 4.266 -0.689 0.261 0.013 C8 SAX 12 SAX C9 C9 C 0 1 N N N -12.948 2.914 3.162 0.577 -0.597 -0.005 C9 SAX 13 SAX C10 C10 C 0 1 N N N -11.741 2.056 2.869 1.809 0.311 0.011 C10 SAX 14 SAX C11 C11 C 0 1 N N N -12.136 1.048 1.805 3.076 -0.546 -0.007 C11 SAX 15 SAX C12 C12 C 0 1 N N N -10.846 0.543 1.144 4.307 0.362 0.009 C12 SAX 16 SAX C13 C13 C 0 1 N N N -11.063 -0.713 0.289 5.574 -0.496 -0.009 C13 SAX 17 SAX C14 C14 C 0 1 N N N -12.243 -0.543 -0.657 6.805 0.413 0.007 C14 SAX 18 SAX C15 C15 C 0 1 N N N -11.993 -0.072 -2.086 8.071 -0.445 -0.010 C15 SAX 19 SAX C16 C16 C 0 1 N N N -11.668 -1.256 -2.981 9.302 0.463 0.005 C16 SAX 20 SAX C17 C17 C 0 1 N N N -12.647 -1.599 -4.114 10.569 -0.394 -0.012 C17 SAX 21 SAX C18 C18 C 0 1 N N N -12.177 -2.922 -4.730 11.800 0.514 0.003 C18 SAX 22 SAX C19 C19 C 0 1 N N N -12.699 7.493 7.864 -5.475 1.690 0.063 C19 SAX 23 SAX HO1 HO1 H 0 1 N N N -15.519 9.570 8.889 -8.228 0.433 -0.840 HO1 SAX 24 SAX H3 H3 H 0 1 N N N -17.170 8.551 7.706 -7.660 -2.390 -0.023 H3 SAX 25 SAX H4 H4 H 0 1 N N N -17.765 6.736 6.118 -5.544 -3.637 -0.059 H4 SAX 26 SAX HO4 HO4 H 0 1 N N N -11.561 8.577 8.807 -5.458 3.355 -1.015 HO4 SAX 27 SAX H5 H5 H 0 1 N N N -15.967 5.204 5.314 -3.396 -2.445 -0.040 H5 SAX 28 SAX H7 H7 H 0 1 N N N -14.418 3.578 5.388 -1.907 -1.294 0.875 H7 SAX 29 SAX H7A H7A H 0 1 N N N -14.502 4.902 4.187 -1.909 -1.260 -0.905 H7A SAX 30 SAX H8 H8 H 0 1 N N N -12.049 4.731 3.839 -0.703 0.906 -0.865 H8 SAX 31 SAX H8A H8A H 0 1 N N N -11.991 3.370 5.018 -0.701 0.873 0.914 H8A SAX 32 SAX H9 H9 H 0 1 N N N -13.786 2.276 3.478 0.591 -1.243 0.873 H9 SAX 33 SAX H9A H9A H 0 1 N N N -13.234 3.470 2.257 0.589 -1.209 -0.906 H9A SAX 34 SAX H10 H10 H 0 1 N N N -10.913 2.682 2.506 1.795 0.957 -0.867 H10 SAX 35 SAX H10A H10A H 0 0 N N N -11.419 1.534 3.782 1.797 0.924 0.913 H10A SAX 36 SAX H11 H11 H 0 1 N N N -12.680 0.209 2.263 3.089 -1.192 0.871 H11 SAX 37 SAX H11A H11A H 0 0 N N N -12.784 1.524 1.055 3.087 -1.159 -0.908 H11A SAX 38 SAX H12 H12 H 0 1 N N N -10.455 1.340 0.494 4.293 1.008 -0.869 H12 SAX 39 SAX H12A H12A H 0 0 N N N -10.123 0.301 1.937 4.295 0.974 0.911 H12A SAX 40 SAX H13 H13 H 0 1 N N N -10.156 -0.900 -0.305 5.587 -1.141 0.869 H13 SAX 41 SAX H13A H13A H 0 0 N N N -11.261 -1.566 0.955 5.585 -1.108 -0.910 H13A SAX 42 SAX H14 H14 H 0 1 N N N -12.720 -1.531 -0.736 6.791 1.059 -0.871 H14 SAX 43 SAX H14A H14A H 0 0 N N N -12.903 0.206 -0.196 6.793 1.025 0.909 H14A SAX 44 SAX H15 H15 H 0 1 N N N -12.895 0.431 -2.464 8.085 -1.091 0.867 H15 SAX 45 SAX H15A H15A H 0 0 N N N -11.146 0.630 -2.093 8.083 -1.057 -0.912 H15A SAX 46 SAX H16 H16 H 0 1 N N N -10.700 -1.036 -3.456 9.289 1.109 -0.873 H16 SAX 47 SAX H16A H16A H 0 0 N N N -11.618 -2.140 -2.329 9.291 1.076 0.907 H16A SAX 48 SAX H17 H17 H 0 1 N N N -13.667 -1.705 -3.717 10.583 -1.040 0.865 H17 SAX 49 SAX H17A H17A H 0 0 N N N -12.645 -0.803 -4.873 10.581 -1.007 -0.914 H17A SAX 50 SAX H18 H18 H 0 1 N N N -12.853 -3.206 -5.550 12.703 -0.097 -0.009 H18 SAX 51 SAX H18A H18A H 0 0 N N N -11.156 -2.802 -5.122 11.787 1.160 -0.875 H18A SAX 52 SAX H18B H18B H 0 0 N N N -12.184 -3.708 -3.960 11.789 1.127 0.905 H18B SAX 53 # 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 SAX C6 C1 DOUB Y N 1 SAX C1 C2 SING Y N 2 SAX C1 C19 SING N N 3 SAX C2 O1 SING N N 4 SAX O1 HO1 SING N N 5 SAX C3 C2 DOUB Y N 6 SAX C7 O2 SING N N 7 SAX O2 C6 SING N N 8 SAX C4 C3 SING Y N 9 SAX C3 H3 SING N N 10 SAX O3 C19 DOUB N N 11 SAX C5 C4 DOUB Y N 12 SAX C4 H4 SING N N 13 SAX C19 O4 SING N N 14 SAX O4 HO4 SING N N 15 SAX C5 C6 SING Y N 16 SAX C5 H5 SING N N 17 SAX C8 C7 SING N N 18 SAX C7 H7 SING N N 19 SAX C7 H7A SING N N 20 SAX C9 C8 SING N N 21 SAX C8 H8 SING N N 22 SAX C8 H8A SING N N 23 SAX C10 C9 SING N N 24 SAX C9 H9 SING N N 25 SAX C9 H9A SING N N 26 SAX C11 C10 SING N N 27 SAX C10 H10 SING N N 28 SAX C10 H10A SING N N 29 SAX C12 C11 SING N N 30 SAX C11 H11 SING N N 31 SAX C11 H11A SING N N 32 SAX C13 C12 SING N N 33 SAX C12 H12 SING N N 34 SAX C12 H12A SING N N 35 SAX C14 C13 SING N N 36 SAX C13 H13 SING N N 37 SAX C13 H13A SING N N 38 SAX C15 C14 SING N N 39 SAX C14 H14 SING N N 40 SAX C14 H14A SING N N 41 SAX C16 C15 SING N N 42 SAX C15 H15 SING N N 43 SAX C15 H15A SING N N 44 SAX C17 C16 SING N N 45 SAX C16 H16 SING N N 46 SAX C16 H16A SING N N 47 SAX C18 C17 SING N N 48 SAX C17 H17 SING N N 49 SAX C17 H17A SING N N 50 SAX C18 H18 SING N N 51 SAX C18 H18A SING N N 52 SAX C18 H18B 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 SAX SMILES ACDLabs 12.01 "O=C(O)c1c(O)cccc1OCCCCCCCCCCCC" SAX InChI InChI 1.03 "InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-15-23-17-14-12-13-16(20)18(17)19(21)22/h12-14,20H,2-11,15H2,1H3,(H,21,22)" SAX InChIKey InChI 1.03 HMYWVVRALHTQJQ-UHFFFAOYSA-N SAX SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCOc1cccc(O)c1C(O)=O" SAX SMILES CACTVS 3.370 "CCCCCCCCCCCCOc1cccc(O)c1C(O)=O" SAX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCOc1cccc(c1C(=O)O)O" SAX SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCOc1cccc(c1C(=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 SAX "SYSTEMATIC NAME" ACDLabs 12.01 "2-(dodecyloxy)-6-hydroxybenzoic acid" SAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-dodecoxy-6-oxidanyl-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 SAX "Create component" 2011-06-17 RCSB SAX "Initial release" 2012-12-14 RCSB #