data_GXD # _chem_comp.id GXD _chem_comp.name "4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 Cl2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _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 261.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXD _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 6DL9 _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 GXD C10 C1 C 0 1 Y N N 32.912 76.090 61.560 -2.470 -0.698 0.002 C10 GXD 1 GXD C13 C2 C 0 1 Y N N 32.641 73.904 62.572 -3.819 1.283 0.001 C13 GXD 2 GXD C15 C3 C 0 1 Y N N 34.639 75.195 62.943 -1.431 1.488 -0.000 C15 GXD 3 GXD C02 C4 C 0 1 N N N 37.600 79.501 63.698 3.835 0.040 -0.001 C02 GXD 4 GXD C04 C5 C 0 1 N N N 36.558 79.302 62.676 2.474 -0.568 0.001 C04 GXD 5 GXD C06 C6 C 0 1 N N N 35.537 78.253 62.988 1.253 0.317 -0.000 C06 GXD 6 GXD C07 C7 C 0 1 N N N 35.004 77.459 61.830 0.013 -0.538 0.001 C07 GXD 7 GXD C09 C8 C 0 1 Y N N 34.172 76.247 62.125 -1.315 0.093 0.001 C09 GXD 8 GXD C12 C9 C 0 1 Y N N 32.158 74.938 61.774 -3.713 -0.097 0.002 C12 GXD 9 GXD C14 C10 C 0 1 Y N N 33.897 74.036 63.153 -2.682 2.072 0.000 C14 GXD 10 GXD O01 O1 O 0 1 N N N 38.851 79.452 63.179 3.960 1.246 -0.002 O01 GXD 11 GXD O03 O2 O 0 1 N N N 37.460 78.997 64.834 4.924 -0.751 0.000 O03 GXD 12 GXD O05 O3 O 0 1 N N N 36.723 79.895 61.608 2.348 -1.769 0.002 O05 GXD 13 GXD O08 O4 O 0 1 N N N 35.268 77.811 60.674 0.109 -1.747 0.003 O08 GXD 14 GXD CL1 CL1 CL 0 0 N N N 32.266 77.317 60.598 -2.341 -2.429 -0.003 CL1 GXD 15 GXD CL2 CL2 CL 0 0 N N N 36.177 75.241 63.637 -0.007 2.481 -0.001 CL2 GXD 16 GXD H1 H1 H 0 1 N N N 32.050 73.015 62.737 -4.794 1.746 0.001 H1 GXD 17 GXD H2 H2 H 0 1 N N N 34.683 78.753 63.469 1.261 0.947 0.889 H2 GXD 18 GXD H3 H3 H 0 1 N N N 35.994 77.545 63.695 1.261 0.945 -0.891 H3 GXD 19 GXD H4 H4 H 0 1 N N N 31.185 74.846 61.314 -4.605 -0.705 0.003 H4 GXD 20 GXD H5 H5 H 0 1 N N N 34.296 73.241 63.766 -2.774 3.148 -0.001 H5 GXD 21 GXD H6 H6 H 0 1 N N N 38.295 78.658 65.136 5.786 -0.311 -0.001 H6 GXD 22 # 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 GXD CL1 C10 SING N N 1 GXD O08 C07 DOUB N N 2 GXD C10 C12 DOUB Y N 3 GXD C10 C09 SING Y N 4 GXD O05 C04 DOUB N N 5 GXD C12 C13 SING Y N 6 GXD C07 C09 SING N N 7 GXD C07 C06 SING N N 8 GXD C09 C15 DOUB Y N 9 GXD C13 C14 DOUB Y N 10 GXD C04 C06 SING N N 11 GXD C04 C02 SING N N 12 GXD C15 C14 SING Y N 13 GXD C15 CL2 SING N N 14 GXD O01 C02 DOUB N N 15 GXD C02 O03 SING N N 16 GXD C13 H1 SING N N 17 GXD C06 H2 SING N N 18 GXD C06 H3 SING N N 19 GXD C12 H4 SING N N 20 GXD C14 H5 SING N N 21 GXD O03 H6 SING N N 22 # 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 GXD SMILES ACDLabs 12.01 "c1(cccc(Cl)c1C(CC(C(O)=O)=O)=O)Cl" GXD InChI InChI 1.03 "InChI=1S/C10H6Cl2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)" GXD InChIKey InChI 1.03 JNJNEAZUJSUZGZ-UHFFFAOYSA-N GXD SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl" GXD SMILES CACTVS 3.385 "OC(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl" GXD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)C(=O)CC(=O)C(=O)O)Cl" GXD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)C(=O)CC(=O)C(=O)O)Cl" # 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 GXD "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid" GXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2,6-bis(chloranyl)phenyl]-2,4-bis(oxidanylidene)butanoic 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 GXD "Create component" 2018-06-01 RCSB GXD "Initial release" 2018-09-05 RCSB #