data_J0V # _chem_comp.id J0V _chem_comp.name "1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-02 _chem_comp.pdbx_modified_date 2020-07-24 _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 374.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0V _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 6E9S _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 J0V C13 C1 C 0 1 Y N N 7.797 55.518 27.258 1.048 1.769 0.175 C13 J0V 1 J0V C15 C2 C 0 1 Y N N 7.332 57.172 28.914 3.316 0.945 0.091 C15 J0V 2 J0V C17 C3 C 0 1 N N N 9.146 58.054 30.466 3.790 -1.532 -0.126 C17 J0V 3 J0V C20 C4 C 0 1 N N N 6.288 58.081 29.568 4.784 1.286 0.113 C20 J0V 4 J0V C21 C5 C 0 1 N N N 4.930 57.339 29.606 5.037 2.352 1.181 C21 J0V 5 J0V C22 C6 C 0 1 N N N 6.132 59.376 28.762 5.194 1.834 -1.255 C22 J0V 6 J0V C01 C7 C 0 1 N N N 13.406 52.992 26.318 -3.775 -2.191 0.196 C01 J0V 7 J0V C02 C8 C 0 1 Y N N 11.955 53.470 26.369 -2.791 -1.052 0.115 C02 J0V 8 J0V C03 C9 C 0 1 Y N N 10.879 53.045 25.556 -3.074 0.262 -0.009 C03 J0V 9 J0V C05 C10 C 0 1 Y N N 10.070 54.568 26.958 -0.872 0.176 0.049 C05 J0V 10 J0V C06 C11 C 0 1 Y N N 11.394 54.438 27.244 -1.346 -1.140 0.155 C06 J0V 11 J0V C07 C12 C 0 1 N N N 11.974 55.268 28.339 -0.421 -2.276 0.274 C07 J0V 12 J0V C09 C13 C 0 1 N N N 11.028 56.226 29.079 0.988 -1.988 -0.198 C09 J0V 13 J0V C11 C14 C 0 1 Y N N 9.599 56.294 28.689 1.484 -0.601 -0.052 C11 J0V 14 J0V C12 C15 C 0 1 Y N N 9.136 55.458 27.626 0.571 0.471 0.057 C12 J0V 15 J0V C14 C16 C 0 1 Y N N 6.907 56.354 27.883 2.411 1.996 0.192 C14 J0V 16 J0V C16 C17 C 0 1 Y N N 8.675 57.160 29.336 2.861 -0.351 -0.027 C16 J0V 17 J0V C18 C18 C 0 1 N N N 8.097 59.016 31.035 5.195 -1.078 -0.518 C18 J0V 18 J0V C19 C19 C 0 1 N N N 6.692 58.436 30.991 5.621 0.049 0.430 C19 J0V 19 J0V O04 O1 O 0 1 Y N N 9.739 53.716 25.920 -1.931 0.973 -0.048 O04 J0V 20 J0V O08 O2 O 0 1 N N N 13.162 55.200 28.650 -0.760 -3.356 0.715 O08 J0V 21 J0V O10 O3 O 0 1 N N N 11.526 56.902 29.978 1.683 -2.860 -0.676 O10 J0V 22 J0V O24 O4 O 0 1 N N N 12.412 51.715 23.727 -5.249 0.488 -1.334 O24 J0V 23 J0V O25 O5 O 0 1 N N N 10.051 52.164 23.104 -5.306 0.711 1.155 O25 J0V 24 J0V O26 O6 O 0 1 N N N 10.587 50.450 24.794 -4.543 2.453 -0.239 O26 J0V 25 J0V S23 S1 S 0 1 N N N 10.992 51.792 24.223 -4.696 0.944 -0.107 S23 J0V 26 J0V H1 H1 H 0 1 N N N 7.446 54.887 26.455 0.358 2.597 0.249 H1 J0V 27 J0V H2 H2 H 0 1 N N N 9.492 57.408 31.286 3.832 -2.038 0.838 H2 J0V 28 J0V H3 H3 H 0 1 N N N 9.988 58.655 30.093 3.413 -2.224 -0.879 H3 J0V 29 J0V H4 H4 H 0 1 N N N 5.036 56.409 30.183 4.736 1.969 2.156 H4 J0V 30 J0V H5 H5 H 0 1 N N N 4.174 57.982 30.082 6.098 2.602 1.200 H5 J0V 31 J0V H6 H6 H 0 1 N N N 4.614 57.100 28.580 4.458 3.246 0.946 H6 J0V 32 J0V H7 H7 H 0 1 N N N 5.380 60.019 29.242 4.614 2.730 -1.476 H7 J0V 33 J0V H8 H8 H 0 1 N N N 7.096 59.904 28.726 6.256 2.082 -1.243 H8 J0V 34 J0V H9 H9 H 0 1 N N N 5.808 59.134 27.739 5.006 1.081 -2.020 H9 J0V 35 J0V H10 H10 H 0 1 N N N 13.977 53.624 25.622 -4.035 -2.372 1.239 H10 J0V 36 J0V H11 H11 H 0 1 N N N 13.850 53.060 27.322 -4.675 -1.934 -0.363 H11 J0V 37 J0V H12 H12 H 0 1 N N N 13.436 51.948 25.974 -3.327 -3.089 -0.228 H12 J0V 38 J0V H13 H13 H 0 1 N N N 5.874 56.373 27.570 2.780 3.007 0.284 H13 J0V 39 J0V H14 H14 H 0 1 N N N 8.354 59.240 32.081 5.889 -1.914 -0.430 H14 J0V 40 J0V H15 H15 H 0 1 N N N 8.114 59.945 30.446 5.190 -0.713 -1.545 H15 J0V 41 J0V H16 H16 H 0 1 N N N 5.985 59.178 31.390 6.677 0.273 0.283 H16 J0V 42 J0V H17 H17 H 0 1 N N N 6.659 57.528 31.611 5.449 -0.256 1.462 H17 J0V 43 J0V H18 H18 H 0 1 N N N 11.313 49.842 24.720 -5.382 2.929 -0.301 H18 J0V 44 # # 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 J0V O25 S23 DOUB N N 1 J0V O24 S23 DOUB N N 2 J0V S23 O26 SING N N 3 J0V S23 C03 SING N N 4 J0V C03 O04 SING Y N 5 J0V C03 C02 DOUB Y N 6 J0V O04 C05 SING Y N 7 J0V C01 C02 SING N N 8 J0V C02 C06 SING Y N 9 J0V C05 C06 DOUB Y N 10 J0V C05 C12 SING N N 11 J0V C06 C07 SING N N 12 J0V C13 C12 DOUB Y N 13 J0V C13 C14 SING Y N 14 J0V C12 C11 SING Y N 15 J0V C14 C15 DOUB Y N 16 J0V C07 O08 DOUB N N 17 J0V C07 C09 SING N N 18 J0V C11 C09 SING N N 19 J0V C11 C16 DOUB Y N 20 J0V C22 C20 SING N N 21 J0V C15 C16 SING Y N 22 J0V C15 C20 SING N N 23 J0V C09 O10 DOUB N N 24 J0V C16 C17 SING N N 25 J0V C20 C21 SING N N 26 J0V C20 C19 SING N N 27 J0V C17 C18 SING N N 28 J0V C19 C18 SING N N 29 J0V C13 H1 SING N N 30 J0V C17 H2 SING N N 31 J0V C17 H3 SING N N 32 J0V C21 H4 SING N N 33 J0V C21 H5 SING N N 34 J0V C21 H6 SING N N 35 J0V C22 H7 SING N N 36 J0V C22 H8 SING N N 37 J0V C22 H9 SING N N 38 J0V C01 H10 SING N N 39 J0V C01 H11 SING N N 40 J0V C01 H12 SING N N 41 J0V C14 H13 SING N N 42 J0V C18 H14 SING N N 43 J0V C18 H15 SING N N 44 J0V C19 H16 SING N N 45 J0V C19 H17 SING N N 46 J0V O26 H18 SING N N 47 # # 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 J0V SMILES ACDLabs 12.01 "c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3" J0V InChI InChI 1.03 "InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)" J0V InChIKey InChI 1.03 UJCACMLMPLLRGW-UHFFFAOYSA-N J0V SMILES_CANONICAL CACTVS 3.385 "Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O" J0V SMILES CACTVS 3.385 "Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O" J0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C" J0V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C" # # 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 J0V "SYSTEMATIC NAME" ACDLabs 12.01 "1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid" J0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,6,6-trimethyl-10,11-bis(oxidanylidene)-8,9-dihydro-7~{H}-naphtho[1,2-g][1]benzofuran-2-sulfonic 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 J0V "Create component" 2018-08-02 RCSB J0V "Initial release" 2020-07-29 RCSB ##