data_E9S # _chem_comp.id E9S _chem_comp.name "(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-14 _chem_comp.pdbx_modified_date 2018-08-31 _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 287.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9S _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 6BU1 _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 E9S C10 C1 C 0 1 Y N N 34.874 77.112 63.704 -0.350 2.262 0.008 C10 E9S 1 E9S C13 C2 C 0 1 Y N N 32.404 76.696 62.408 -2.900 1.160 0.004 C13 E9S 2 E9S C15 C3 C 0 1 Y N N 33.177 77.861 62.196 -1.794 0.325 0.013 C15 E9S 3 E9S C02 C4 C 0 1 N N N 37.988 80.955 64.454 4.467 0.348 -0.007 C02 E9S 4 E9S C04 C5 C 0 1 N N N 36.762 81.070 63.490 3.107 -0.238 -0.002 C04 E9S 5 E9S C06 C6 C 0 1 N N N 35.691 80.199 63.647 2.022 0.571 0.001 C06 E9S 6 E9S C07 C7 C 0 1 N N N 35.175 79.398 62.527 0.675 -0.009 0.005 C07 E9S 7 E9S C09 C8 C 0 1 Y N N 34.392 78.103 62.826 -0.510 0.874 0.009 C09 E9S 8 E9S C11 C9 C 0 1 Y N N 34.127 75.947 63.916 -1.459 3.083 0.011 C11 E9S 9 E9S C12 C10 C 0 1 Y N N 32.900 75.727 63.275 -2.730 2.538 0.009 C12 E9S 10 E9S O01 O1 O 0 1 N N N 37.756 80.781 65.647 5.547 -0.458 -0.010 O01 E9S 11 E9S O03 O2 O 0 1 N N N 39.098 81.042 63.914 4.609 1.553 -0.007 O03 E9S 12 E9S O05 O3 O 0 1 N N N 36.933 81.741 62.325 2.949 -1.582 -0.002 O05 E9S 13 E9S O08 O4 O 0 1 N N N 35.354 79.687 61.403 0.533 -1.217 0.005 O08 E9S 14 E9S O14 O5 O 0 1 N N N 31.201 76.517 61.756 -4.152 0.630 0.002 O14 E9S 15 E9S BR16 BR1 BR 0 0 N N N 32.444 79.187 61.018 -2.023 -1.552 0.006 BR16 E9S 16 E9S H1 H1 H 0 1 N N N 35.817 77.251 64.212 0.641 2.692 0.010 H1 E9S 17 E9S H3 H3 H 0 1 N N N 35.225 80.108 64.617 2.148 1.643 0.001 H3 E9S 18 E9S H5 H5 H 0 1 N N N 34.507 75.196 64.593 -1.333 4.156 0.016 H5 E9S 19 E9S H6 H6 H 0 1 N N N 32.346 74.817 63.452 -3.593 3.186 0.002 H6 E9S 20 E9S H7 H7 H 0 1 N N N 38.575 80.719 66.124 6.414 -0.029 -0.013 H7 E9S 21 E9S H8 H8 H 0 1 N N N 36.470 81.290 61.629 3.780 -2.076 -0.005 H8 E9S 22 E9S H9 H9 H 0 1 N N N 30.820 75.686 62.015 -4.514 0.480 -0.882 H9 E9S 23 # 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 E9S BR16 C15 SING N N 1 E9S O08 C07 DOUB N N 2 E9S O14 C13 SING N N 3 E9S C15 C13 DOUB Y N 4 E9S C15 C09 SING Y N 5 E9S O05 C04 SING N N 6 E9S C13 C12 SING Y N 7 E9S C07 C09 SING N N 8 E9S C07 C06 SING N N 9 E9S C09 C10 DOUB Y N 10 E9S C12 C11 DOUB Y N 11 E9S C04 C06 DOUB N Z 12 E9S C04 C02 SING N N 13 E9S C10 C11 SING Y N 14 E9S O03 C02 DOUB N N 15 E9S C02 O01 SING N N 16 E9S C10 H1 SING N N 17 E9S C06 H3 SING N N 18 E9S C11 H5 SING N N 19 E9S C12 H6 SING N N 20 E9S O01 H7 SING N N 21 E9S O05 H8 SING N N 22 E9S O14 H9 SING N N 23 # 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 E9S SMILES ACDLabs 12.01 "c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O" E9S InChI InChI 1.03 "InChI=1S/C10H7BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,(H,15,16)/b8-4-" E9S InChIKey InChI 1.03 SWAMTZRFTRZXLW-YWEYNIOJSA-N E9S SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(O)=C\C(=O)c1cccc(O)c1Br" E9S SMILES CACTVS 3.385 "OC(=O)C(O)=CC(=O)c1cccc(O)c1Br" E9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O" E9S SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)Br)C(=O)C=C(C(=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 E9S "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid" E9S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-bromanyl-3-oxidanyl-phenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 E9S "Create component" 2017-12-14 RCSB E9S "Initial release" 2018-09-05 RCSB #