data_OX1 # _chem_comp.id OX1 _chem_comp.name ;[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 296.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OX1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LO2 _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 OX1 C1 C1 C 0 1 Y N N 6.877 91.812 -38.783 -1.768 1.114 -0.837 C1 OX1 1 OX1 C2 C2 C 0 1 Y N N 4.507 93.412 -38.965 -2.723 0.399 1.688 C2 OX1 2 OX1 C3 C3 C 0 1 Y N N 6.121 92.090 -37.609 -1.029 0.325 -0.008 C3 OX1 3 OX1 C4 C4 C 0 1 Y N N 6.447 92.333 -40.033 -3.011 1.559 -0.401 C4 OX1 4 OX1 C5 C5 C 0 1 Y N N 5.278 93.122 -40.123 -3.483 1.205 0.848 C5 OX1 5 OX1 C6 C6 C 0 1 Y N N 4.916 92.903 -37.707 -1.498 -0.043 1.293 C6 OX1 6 OX1 C7 C7 C 0 1 N N N 6.407 91.594 -36.150 0.343 -0.250 -0.315 C7 OX1 7 OX1 C8 C8 C 0 1 N N N 4.187 93.090 -36.339 -0.507 -0.918 2.043 C8 OX1 8 OX1 C9 C9 C 0 1 N N N 7.676 90.700 -36.058 0.856 0.132 -1.705 C9 OX1 9 OX1 O1 O1 O 0 1 N N N 5.223 90.827 -35.784 0.208 -1.670 -0.136 O1 OX1 10 OX1 C10 C10 C 0 1 N N N 2.895 93.923 -36.435 -0.998 -1.322 3.435 C10 OX1 11 OX1 O2 O2 O 0 1 N N N 3.876 91.733 -35.889 -0.267 -2.043 1.182 O2 OX1 12 OX1 C11 C11 C 0 1 Y N N 6.398 92.821 -35.158 1.259 0.210 0.805 C11 OX1 13 OX1 C12 C12 C 0 1 Y N N 6.037 95.111 -33.490 2.691 0.897 3.044 C12 OX1 14 OX1 C13 C13 C 0 1 Y N N 7.394 93.188 -34.199 2.422 0.905 0.652 C13 OX1 15 OX1 C14 C14 C 0 1 Y N N 5.198 93.629 -35.270 0.801 -0.147 2.073 C14 OX1 16 OX1 C15 C15 C 0 1 Y N N 5.030 94.769 -34.434 1.505 0.187 3.191 C15 OX1 17 OX1 C16 C16 C 0 1 Y N N 7.207 94.324 -33.374 3.145 1.252 1.787 C16 OX1 18 OX1 C17 C17 C 0 1 N N N 7.831 89.878 -34.775 -0.054 -0.479 -2.771 C17 OX1 19 OX1 C18 C18 C 0 1 N N N 9.293 89.615 -34.477 0.505 -0.183 -4.139 C18 OX1 20 OX1 O3 O3 O 0 1 N N N 9.733 88.995 -33.526 -0.131 -0.626 -5.235 O3 OX1 21 OX1 O4 O4 O 0 1 N N N 10.315 90.071 -35.309 1.527 0.451 -4.250 O4 OX1 22 OX1 H1 H1 H 0 1 N N N 7.790 91.196 -38.724 -1.396 1.389 -1.813 H1 OX1 23 OX1 H4 H4 H 0 1 N N N 3.595 94.028 -39.042 -3.090 0.121 2.665 H4 OX1 24 OX1 H2 H2 H 0 1 N N N 7.028 92.122 -40.946 -3.611 2.186 -1.043 H2 OX1 25 OX1 H3 H3 H 0 1 N N N 4.964 93.514 -41.105 -4.451 1.557 1.175 H3 OX1 26 OX1 H12 H12 H 0 1 N N N 7.729 90.027 -36.945 0.856 1.217 -1.806 H12 OX1 27 OX1 H13 H13 H 0 1 N N N 8.587 91.320 -36.220 1.871 -0.243 -1.834 H13 OX1 28 OX1 H5 H5 H 0 1 N N N 2.374 94.056 -35.458 -0.249 -1.951 3.915 H5 OX1 29 OX1 H6 H6 H 0 1 N N N 3.098 94.910 -36.910 -1.161 -0.428 4.036 H6 OX1 30 OX1 H7 H7 H 0 1 N N N 2.202 93.489 -37.193 -1.933 -1.875 3.344 H7 OX1 31 OX1 H9 H9 H 0 1 N N N 5.909 95.994 -32.842 3.263 1.172 3.918 H9 OX1 32 OX1 H11 H11 H 0 1 N N N 8.314 92.589 -34.094 2.773 1.181 -0.330 H11 OX1 33 OX1 H8 H8 H 0 1 N N N 4.120 95.386 -34.517 1.148 -0.091 4.172 H8 OX1 34 OX1 H10 H10 H 0 1 N N N 7.978 94.598 -32.635 4.069 1.802 1.687 H10 OX1 35 OX1 H14 H14 H 0 1 N N N 7.314 90.359 -33.912 -0.109 -1.558 -2.627 H14 OX1 36 OX1 H15 H15 H 0 1 N N N 7.242 88.932 -34.817 -1.052 -0.050 -2.687 H15 OX1 37 OX1 H16 H16 H 0 1 N N N 10.649 88.830 -33.339 0.227 -0.436 -6.112 H16 OX1 38 # 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 OX1 C1 C3 DOUB Y N 1 OX1 C1 C4 SING Y N 2 OX1 C1 H1 SING N N 3 OX1 C2 C5 SING Y N 4 OX1 C2 C6 DOUB Y N 5 OX1 C2 H4 SING N N 6 OX1 C3 C6 SING Y N 7 OX1 C3 C7 SING N N 8 OX1 C4 C5 DOUB Y N 9 OX1 C4 H2 SING N N 10 OX1 C5 H3 SING N N 11 OX1 C6 C8 SING N N 12 OX1 C7 C9 SING N N 13 OX1 C7 O1 SING N N 14 OX1 C7 C11 SING N N 15 OX1 C8 C10 SING N N 16 OX1 C8 O2 SING N N 17 OX1 C8 C14 SING N N 18 OX1 C9 C17 SING N N 19 OX1 C9 H12 SING N N 20 OX1 C9 H13 SING N N 21 OX1 O1 O2 SING N N 22 OX1 C10 H5 SING N N 23 OX1 C10 H6 SING N N 24 OX1 C10 H7 SING N N 25 OX1 C11 C13 SING Y N 26 OX1 C11 C14 DOUB Y N 27 OX1 C12 C15 DOUB Y N 28 OX1 C12 C16 SING Y N 29 OX1 C12 H9 SING N N 30 OX1 C13 C16 DOUB Y N 31 OX1 C13 H11 SING N N 32 OX1 C14 C15 SING Y N 33 OX1 C15 H8 SING N N 34 OX1 C16 H10 SING N N 35 OX1 C17 C18 SING N N 36 OX1 C17 H14 SING N N 37 OX1 C17 H15 SING N N 38 OX1 C18 O3 SING N N 39 OX1 C18 O4 DOUB N N 40 OX1 O3 H16 SING N N 41 # 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 OX1 SMILES ACDLabs 10.04 "O=C(O)CCC24OOC(c1ccccc12)(c3c4cccc3)C" OX1 SMILES_CANONICAL CACTVS 3.341 "C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c4ccccc24" OX1 SMILES CACTVS 3.341 "C[C]12OO[C](CCC(O)=O)(c3ccccc13)c4ccccc24" OX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC12c3ccccc3C(c4c1cccc4)(OO2)CCC(=O)O" OX1 SMILES "OpenEye OEToolkits" 1.5.0 "CC12c3ccccc3C(c4c1cccc4)(OO2)CCC(=O)O" OX1 InChI InChI 1.03 "InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+" OX1 InChIKey InChI 1.03 IOWYALZFEJOVHO-HDICACEKSA-N # 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 OX1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(10-methyl-9,10-epidioxyanthracen-9(10H)-yl)propanoic 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 OX1 "Create component" 2002-06-17 RCSB OX1 "Modify descriptor" 2011-06-04 RCSB #