data_ORE # _chem_comp.id ORE _chem_comp.name "4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTHALIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H10 F2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "OREGON GREEN 488 CARBOXYLATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 412.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ORE _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 Y _chem_comp.pdbx_model_coordinates_db_code 2A9N _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 ORE O7 O7 O 0 1 N N N 21.132 28.921 43.241 5.806 1.130 -1.600 O7 ORE 1 ORE C21 C21 C 0 1 N N N 22.159 28.224 43.309 5.222 0.694 -0.467 C21 ORE 2 ORE O6 O6 O 0 1 N N N 22.952 28.319 44.261 5.900 0.446 0.510 O6 ORE 3 ORE C17 C17 C 0 1 Y N N 22.442 27.238 42.217 3.755 0.516 -0.413 C17 ORE 4 ORE C18 C18 C 0 1 Y N N 21.520 27.115 41.190 3.152 0.059 0.759 C18 ORE 5 ORE C19 C19 C 0 1 Y N N 21.733 26.218 40.164 1.772 -0.103 0.810 C19 ORE 6 ORE C20 C20 C 0 1 N N N 20.684 26.159 39.117 1.126 -0.580 2.050 C20 ORE 7 ORE O5 O5 O 0 1 N N N 20.553 27.141 38.361 1.875 -0.856 3.136 O5 ORE 8 ORE O4 O4 O 0 1 N N N 19.957 25.148 39.074 -0.079 -0.724 2.091 O4 ORE 9 ORE C16 C16 C 0 1 Y N N 23.601 26.450 42.227 2.976 0.801 -1.538 C16 ORE 10 ORE C15 C15 C 0 1 Y N N 23.853 25.539 41.208 1.608 0.638 -1.496 C15 ORE 11 ORE C14 C14 C 0 1 Y N N 22.957 25.371 40.160 0.991 0.187 -0.328 C14 ORE 12 ORE C10 C10 C 0 1 Y N N 23.271 24.384 39.059 -0.473 0.013 -0.285 C10 ORE 13 ORE C9 C9 C 0 1 Y N N 23.129 23.054 39.205 -1.058 -1.269 -0.329 C9 ORE 14 ORE C8 C8 C 0 1 Y N N 22.641 22.440 40.456 -0.246 -2.419 -0.417 C8 ORE 15 ORE C7 C7 C 0 1 Y N N 22.512 21.107 40.574 -0.815 -3.650 -0.460 C7 ORE 16 ORE F2 F2 F 0 1 N N N 22.065 20.604 41.688 -0.036 -4.750 -0.544 F2 ORE 17 ORE C6 C6 C 0 1 Y N N 22.812 20.146 39.469 -2.222 -3.784 -0.416 C6 ORE 18 ORE O3 O3 O 0 1 N N N 23.640 19.071 39.910 -2.729 -4.899 -0.454 O3 ORE 19 ORE C4 C4 C 0 1 Y N N 23.454 22.152 38.111 -2.469 -1.393 -0.284 C4 ORE 20 ORE C5 C5 C 0 1 Y N N 23.331 20.828 38.221 -3.039 -2.651 -0.327 C5 ORE 21 ORE C11 C11 C 0 1 Y N N 23.780 24.943 37.757 -1.370 1.166 -0.188 C11 ORE 22 ORE C12 C12 C 0 1 Y N N 23.960 26.319 37.529 -0.861 2.472 -0.145 C12 ORE 23 ORE C13 C13 C 0 1 Y N N 24.429 26.778 36.295 -1.717 3.531 -0.060 C13 ORE 24 ORE F1 F1 F 0 1 N N N 24.635 28.065 36.021 -1.226 4.789 -0.014 F1 ORE 25 ORE C3 C3 C 0 1 Y N N 24.102 23.998 36.665 -2.764 0.948 -0.153 C3 ORE 26 ORE O2 O2 O 0 1 Y N N 23.937 22.663 36.858 -3.261 -0.304 -0.199 O2 ORE 27 ORE C2 C2 C 0 1 Y N N 24.572 24.462 35.436 -3.618 2.038 -0.067 C2 ORE 28 ORE C1 C1 C 0 1 Y N N 24.738 25.823 35.226 -3.098 3.321 -0.020 C1 ORE 29 ORE O1 O1 O 0 1 N N N 25.163 26.295 34.076 -3.938 4.384 0.065 O1 ORE 30 ORE HO7 HO7 H 0 1 N N N 20.525 28.848 42.513 6.765 1.246 -1.635 HO7 ORE 31 ORE H18 H18 H 0 1 N N N 20.608 27.736 41.189 3.755 -0.161 1.627 H18 ORE 32 ORE HO4 HO4 H 0 1 N N N 19.285 25.110 38.403 ? ? ? HO4 ORE 33 ORE H16 H16 H 0 1 N N N 24.327 26.548 43.051 3.448 1.151 -2.444 H16 ORE 34 ORE H15 H15 H 0 1 N N N 24.778 24.939 41.231 1.012 0.860 -2.369 H15 ORE 35 ORE H8 H8 H 0 1 N N N 22.355 23.010 41.355 0.828 -2.319 -0.452 H8 ORE 36 ORE H5 H5 H 0 1 N N N 23.650 20.309 37.301 -4.113 -2.760 -0.294 H5 ORE 37 ORE H12 H12 H 0 1 N N N 23.730 27.045 38.326 0.206 2.638 -0.175 H12 ORE 38 ORE H2 H2 H 0 1 N N N 24.813 23.750 34.628 -4.687 1.887 -0.036 H2 ORE 39 ORE HO1 HO1 H 0 1 N N N 25.363 25.676 33.383 -4.076 4.556 1.006 HO1 ORE 40 # # 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 ORE O7 C21 SING N N 1 ORE O7 HO7 SING N N 2 ORE C21 O6 DOUB N N 3 ORE C21 C17 SING N N 4 ORE C17 C18 DOUB Y N 5 ORE C17 C16 SING Y N 6 ORE C18 C19 SING Y N 7 ORE C18 H18 SING N N 8 ORE C19 C20 SING N N 9 ORE C19 C14 DOUB Y N 10 ORE C20 O5 DOUB N N 11 ORE C20 O4 SING N N 12 ORE O4 HO4 SING N N 13 ORE C16 C15 DOUB Y N 14 ORE C16 H16 SING N N 15 ORE C15 C14 SING Y N 16 ORE C15 H15 SING N N 17 ORE C14 C10 SING Y N 18 ORE C10 C9 DOUB Y N 19 ORE C10 C11 SING Y N 20 ORE C9 C8 SING Y N 21 ORE C9 C4 SING Y N 22 ORE C8 C7 DOUB Y N 23 ORE C8 H8 SING N N 24 ORE C7 F2 SING N N 25 ORE C7 C6 SING Y N 26 ORE C6 O3 DOUB N N 27 ORE C6 C5 SING Y N 28 ORE C4 C5 DOUB Y N 29 ORE C4 O2 SING Y N 30 ORE C5 H5 SING N N 31 ORE C11 C12 DOUB Y N 32 ORE C11 C3 SING Y N 33 ORE C12 C13 SING Y N 34 ORE C12 H12 SING N N 35 ORE C13 F1 SING N N 36 ORE C13 C1 DOUB Y N 37 ORE C3 O2 SING Y N 38 ORE C3 C2 DOUB Y N 39 ORE C2 C1 SING Y N 40 ORE C2 H2 SING N N 41 ORE C1 O1 SING N N 42 ORE O1 HO1 SING N N 43 # # 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 ORE SMILES ACDLabs 10.04 "O=C(O)c4ccc(C=1c3c(OC=2C=1C=C(F)C(=O)C=2)cc(O)c(F)c3)c(C(=O)O)c4" ORE SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24" ORE SMILES CACTVS 3.341 "OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24" ORE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F" ORE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F" ORE InChI InChI 1.03 "InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)" ORE InChIKey InChI 1.03 BRJCLSQFZSHLRL-UHFFFAOYSA-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 ORE "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid" ORE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)benzene-1,3-dicarboxylic 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 ORE "Create component" 2005-07-21 RCSB ORE "Modify aromatic_flag" 2011-06-04 RCSB ORE "Modify descriptor" 2011-06-04 RCSB ORE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ORE _pdbx_chem_comp_synonyms.name "OREGON GREEN 488 CARBOXYLATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##