data_D1Y # _chem_comp.id D1Y _chem_comp.name "(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Cl O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-13 _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 242.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1Y _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 6BA7 _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 D1Y C10 C1 C 0 1 Y N N 34.988 77.270 63.822 -1.133 1.556 0.013 C10 D1Y 1 D1Y C15 C2 C 0 1 Y N N 33.454 78.290 62.306 -2.095 -0.665 0.010 C15 D1Y 2 D1Y C02 C3 C 0 1 N N N 38.198 81.093 64.896 3.993 0.802 -0.004 C02 D1Y 3 D1Y C04 C4 C 0 1 N N N 36.866 81.184 64.136 2.804 -0.081 -0.002 C04 D1Y 4 D1Y C06 C5 C 0 1 N N N 35.961 80.183 64.192 1.562 0.456 0.003 C06 D1Y 5 D1Y C07 C6 C 0 1 N N N 35.527 79.557 62.961 0.384 -0.419 0.004 C07 D1Y 6 D1Y C09 C7 C 0 1 Y N N 34.640 78.357 63.029 -0.969 0.168 0.009 C09 D1Y 7 D1Y C11 C8 C 0 1 Y N N 34.182 76.147 63.892 -2.398 2.099 0.018 C11 D1Y 8 D1Y C12 C9 C 0 1 Y N N 32.997 76.109 63.155 -3.513 1.269 0.013 C12 D1Y 9 D1Y C14 C10 C 0 1 Y N N 32.626 77.184 62.353 -3.357 -0.113 0.004 C14 D1Y 10 D1Y O01 O1 O 0 1 N N N 38.058 80.850 66.112 5.229 0.266 -0.009 O01 D1Y 11 D1Y O03 O2 O 0 1 N N N 39.244 81.261 64.255 3.853 2.008 0.000 O03 D1Y 12 D1Y O05 O3 O 0 1 N N N 36.830 82.046 63.099 2.960 -1.426 -0.006 O05 D1Y 13 D1Y O08 O4 O 0 1 N N N 35.857 79.926 61.864 0.524 -1.627 0.000 O08 D1Y 14 D1Y O13 O5 O 0 1 N N N 32.188 75.019 63.207 -4.758 1.809 0.019 O13 D1Y 15 D1Y CL16 CL1 CL 0 0 N N N 32.977 79.605 61.309 -1.900 -2.390 -0.002 CL16 D1Y 16 D1Y H1 H1 H 0 1 N N N 35.904 77.302 64.394 -0.267 2.202 0.017 H1 D1Y 17 D1Y H3 H3 H 0 1 N N N 35.567 79.854 65.142 1.438 1.529 0.006 H3 D1Y 18 D1Y H5 H5 H 0 1 N N N 34.467 75.309 64.510 -2.524 3.171 0.025 H5 D1Y 19 D1Y H6 H6 H 0 1 N N N 31.711 77.155 61.780 -4.227 -0.753 0.004 H6 D1Y 20 D1Y H7 H7 H 0 1 N N N 38.912 80.804 66.527 5.974 0.883 -0.009 H7 D1Y 21 D1Y H8 H8 H 0 1 N N N 36.484 81.605 62.332 3.882 -1.715 -0.010 H8 D1Y 22 D1Y H9 H9 H 0 1 N N N 32.566 74.371 63.790 -5.120 1.971 -0.863 H9 D1Y 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 D1Y CL16 C15 SING N N 1 D1Y O08 C07 DOUB N N 2 D1Y C15 C14 DOUB Y N 3 D1Y C15 C09 SING Y N 4 D1Y C14 C12 SING Y N 5 D1Y C07 C09 SING N N 6 D1Y C07 C06 SING N N 7 D1Y C09 C10 DOUB Y N 8 D1Y O05 C04 SING N N 9 D1Y C12 O13 SING N N 10 D1Y C12 C11 DOUB Y N 11 D1Y C10 C11 SING Y N 12 D1Y C04 C06 DOUB N Z 13 D1Y C04 C02 SING N N 14 D1Y O03 C02 DOUB N N 15 D1Y C02 O01 SING N N 16 D1Y C10 H1 SING N N 17 D1Y C06 H3 SING N N 18 D1Y C11 H5 SING N N 19 D1Y C14 H6 SING N N 20 D1Y O01 H7 SING N N 21 D1Y O05 H8 SING N N 22 D1Y O13 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 D1Y SMILES ACDLabs 12.01 "c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl" D1Y InChI InChI 1.03 "InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-" D1Y InChIKey InChI 1.03 QDJYOKDLEHRLRV-WTKPLQERSA-N D1Y SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O" D1Y SMILES CACTVS 3.385 "Oc1ccc(c(Cl)c1)C(=O)C=C(O)C(O)=O" D1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C(=O)C=C(C(=O)O)O" D1Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)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 D1Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid" D1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-chloranyl-4-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 D1Y "Create component" 2017-10-13 RCSB D1Y "Initial release" 2018-09-05 RCSB #