data_EEK # _chem_comp.id EEK _chem_comp.name "~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-15 _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 263.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EEK _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 6FZX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EEK C10 C1 C 0 1 N N N 21.894 61.835 22.610 -4.151 0.049 0.063 C10 EEK 1 EEK C15 C2 C 0 1 Y N N 24.128 64.234 26.902 1.427 -2.147 0.062 C15 EEK 2 EEK C02 C3 C 0 1 Y N N 24.849 64.084 29.211 3.152 -0.488 0.166 C02 EEK 3 EEK C03 C4 C 0 1 Y N N 25.158 62.749 28.991 2.242 0.487 -0.206 C03 EEK 4 EEK C05 C5 C 0 1 Y N N 24.959 62.144 27.741 0.921 0.150 -0.434 C05 EEK 5 EEK C06 C6 C 0 1 Y N N 24.444 62.869 26.643 0.511 -1.171 -0.306 C06 EEK 6 EEK C08 C7 C 0 1 N N N 23.619 62.857 24.195 -1.812 -0.663 -0.214 C08 EEK 7 EEK C09 C8 C 0 1 N N N 23.378 62.109 22.890 -3.251 -1.077 -0.377 C09 EEK 8 EEK C16 C9 C 0 1 Y N N 24.327 64.828 28.157 2.744 -1.803 0.299 C16 EEK 9 EEK N07 N1 N 0 1 N N N 24.206 62.234 25.329 -0.823 -1.517 -0.547 N07 EEK 10 EEK N11 N2 N 0 1 N N N 21.320 62.228 21.359 -5.490 -0.098 0.010 N11 EEK 11 EEK O12 O1 O 0 1 N N N 20.010 61.930 21.193 -6.335 0.961 0.424 O12 EEK 12 EEK O13 O2 O 0 1 N N N 21.230 61.285 23.465 -3.670 1.086 0.469 O13 EEK 13 EEK O14 O3 O 0 1 N N N 23.280 64.025 24.262 -1.542 0.438 0.217 O14 EEK 14 EEK CL1 CL1 CL 0 0 N N N 25.094 64.822 30.761 4.808 -0.060 0.464 CL1 EEK 15 EEK CL4 CL2 CL 0 0 N N N 25.807 61.827 30.316 2.758 2.137 -0.373 CL4 EEK 16 EEK H1 H1 H 0 1 N N N 23.720 64.834 26.102 1.110 -3.174 0.166 H1 EEK 17 EEK H2 H2 H 0 1 N N N 25.205 61.100 27.615 0.211 0.911 -0.724 H2 EEK 18 EEK H3 H3 H 0 1 N N N 23.908 61.146 22.937 -3.447 -1.958 0.234 H3 EEK 19 EEK H4 H4 H 0 1 N N N 23.784 62.711 22.063 -3.446 -1.310 -1.424 H4 EEK 20 EEK H5 H5 H 0 1 N N N 24.074 65.867 28.306 3.456 -2.562 0.590 H5 EEK 21 EEK H6 H6 H 0 1 N N N 24.484 61.278 25.229 -1.037 -2.371 -0.954 H6 EEK 22 EEK H7 H7 H 0 1 N N N 21.853 62.693 20.652 -5.874 -0.928 -0.310 H7 EEK 23 EEK H8 H8 H 0 1 N N N 19.682 61.498 21.973 -7.278 0.762 0.350 H8 EEK 24 # 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 EEK O12 N11 SING N N 1 EEK N11 C10 SING N N 2 EEK C10 C09 SING N N 3 EEK C10 O13 DOUB N N 4 EEK C09 C08 SING N N 5 EEK C08 O14 DOUB N N 6 EEK C08 N07 SING N N 7 EEK N07 C06 SING N N 8 EEK C06 C15 DOUB Y N 9 EEK C06 C05 SING Y N 10 EEK C15 C16 SING Y N 11 EEK C05 C03 DOUB Y N 12 EEK C16 C02 DOUB Y N 13 EEK C03 C02 SING Y N 14 EEK C03 CL4 SING N N 15 EEK C02 CL1 SING N N 16 EEK C15 H1 SING N N 17 EEK C05 H2 SING N N 18 EEK C09 H3 SING N N 19 EEK C09 H4 SING N N 20 EEK C16 H5 SING N N 21 EEK N07 H6 SING N N 22 EEK N11 H7 SING N N 23 EEK O12 H8 SING N N 24 # 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 EEK InChI InChI 1.03 "InChI=1S/C9H8Cl2N2O3/c10-6-2-1-5(3-7(6)11)12-8(14)4-9(15)13-16/h1-3,16H,4H2,(H,12,14)(H,13,15)" EEK InChIKey InChI 1.03 ZGACHNBRFOETSO-UHFFFAOYSA-N EEK SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" EEK SMILES CACTVS 3.385 "ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" EEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CC(=O)NO)Cl)Cl" EEK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CC(=O)NO)Cl)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 EEK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EEK "Create component" 2018-03-15 EBI EEK "Initial release" 2018-09-05 RCSB #