data_EDZ # _chem_comp.id EDZ _chem_comp.name "1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-22 _chem_comp.pdbx_modified_date 2016-07-22 _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 264.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDZ _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 5HQX _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 EDZ CAC C1 C 0 1 Y N N -26.761 3.883 -35.648 3.666 -2.519 0.027 CAC EDZ 1 EDZ CAD C2 C 0 1 Y N N -26.982 5.180 -36.101 2.386 -2.824 0.451 CAD EDZ 2 EDZ CAE C3 C 0 1 Y N N -25.472 3.447 -35.329 3.977 -1.231 -0.369 CAE EDZ 3 EDZ CAF C4 C 0 1 Y N N -25.892 6.037 -36.246 1.414 -1.844 0.480 CAF EDZ 4 EDZ CAG C5 C 0 1 Y N N -20.837 10.046 -37.782 -3.941 1.524 0.195 CAG EDZ 5 EDZ CAH C6 C 0 1 N N N -21.983 3.756 -36.089 3.717 1.994 0.453 CAH EDZ 6 EDZ CAI C7 C 0 1 N N N -23.025 3.833 -35.001 3.350 1.157 -0.774 CAI EDZ 7 EDZ CAO C8 C 0 1 N N N -23.453 7.787 -36.539 -0.562 0.110 0.026 CAO EDZ 8 EDZ CAP C9 C 0 1 Y N N -24.387 4.299 -35.489 3.010 -0.246 -0.342 CAP EDZ 9 EDZ CAQ C10 C 0 1 Y N N -22.025 9.650 -37.279 -2.861 0.707 0.079 CAQ EDZ 10 EDZ CAR C11 C 0 1 Y N N -24.601 5.618 -35.895 1.723 -0.550 0.083 CAR EDZ 11 EDZ NAJ N1 N 0 1 Y N N -21.055 11.436 -38.583 -5.108 0.938 0.072 NAJ EDZ 12 EDZ NAK N2 N 0 1 Y N N -22.400 11.724 -38.566 -5.145 -0.325 -0.143 NAK EDZ 13 EDZ NAL N3 N 0 1 N N N -22.187 8.404 -36.644 -1.513 1.055 0.166 NAL EDZ 14 EDZ NAM N4 N 0 1 N N N -23.463 6.461 -36.028 0.740 0.446 0.110 NAM EDZ 15 EDZ OAA O1 O 0 1 N N N -24.485 8.370 -36.848 -0.880 -1.046 -0.176 OAA EDZ 16 EDZ OAB O2 O 0 1 N N N -20.750 3.908 -35.426 4.039 3.325 0.043 OAB EDZ 17 EDZ SAN S1 S 0 1 Y N N -23.139 10.626 -37.816 -3.533 -0.855 -0.199 SAN EDZ 18 EDZ H1 H1 H 0 1 N N N -27.595 3.205 -35.542 4.425 -3.286 0.010 H1 EDZ 19 EDZ H2 H2 H 0 1 N N N -27.981 5.517 -36.336 2.146 -3.831 0.760 H2 EDZ 20 EDZ H3 H3 H 0 1 N N N -25.319 2.445 -34.957 4.978 -0.995 -0.700 H3 EDZ 21 EDZ H4 H4 H 0 1 N N N -26.044 7.034 -36.633 0.414 -2.083 0.811 H4 EDZ 22 EDZ H5 H5 H 0 1 N N N -19.899 9.524 -37.669 -3.845 2.584 0.380 H5 EDZ 23 EDZ H6 H6 H 0 1 N N N -22.029 2.783 -36.600 2.871 2.021 1.140 H6 EDZ 24 EDZ H7 H7 H 0 1 N N N -22.130 4.563 -36.822 4.577 1.549 0.952 H7 EDZ 25 EDZ H8 H8 H 0 1 N N N -23.139 2.833 -34.558 2.489 1.602 -1.274 H8 EDZ 26 EDZ H9 H9 H 0 1 N N N -22.673 4.536 -34.232 4.195 1.131 -1.462 H9 EDZ 27 EDZ H12 H12 H 0 1 N N N -21.387 7.945 -36.258 -1.259 1.978 0.328 H12 EDZ 28 EDZ H13 H13 H 0 1 N N N -22.585 6.084 -35.733 0.996 1.378 0.190 H13 EDZ 29 EDZ H14 H14 H 0 1 N N N -20.043 3.869 -36.059 4.282 3.913 0.771 H14 EDZ 30 # 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 EDZ CAC CAD DOUB Y N 1 EDZ CAC CAE SING Y N 2 EDZ CAD CAF SING Y N 3 EDZ CAE CAP DOUB Y N 4 EDZ CAF CAR DOUB Y N 5 EDZ CAG CAQ DOUB Y N 6 EDZ CAG NAJ SING Y N 7 EDZ CAH CAI SING N N 8 EDZ CAH OAB SING N N 9 EDZ CAI CAP SING N N 10 EDZ CAO NAL SING N N 11 EDZ CAO NAM SING N N 12 EDZ CAO OAA DOUB N N 13 EDZ CAP CAR SING Y N 14 EDZ CAQ NAL SING N N 15 EDZ CAQ SAN SING Y N 16 EDZ CAR NAM SING N N 17 EDZ NAJ NAK DOUB Y N 18 EDZ NAK SAN SING Y N 19 EDZ CAC H1 SING N N 20 EDZ CAD H2 SING N N 21 EDZ CAE H3 SING N N 22 EDZ CAF H4 SING N N 23 EDZ CAG H5 SING N N 24 EDZ CAH H6 SING N N 25 EDZ CAH H7 SING N N 26 EDZ CAI H8 SING N N 27 EDZ CAI H9 SING N N 28 EDZ NAL H12 SING N N 29 EDZ NAM H13 SING N N 30 EDZ OAB H14 SING N N 31 # 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 EDZ SMILES ACDLabs 12.01 "c1ccc(c(c1)CCO)NC(Nc2cnns2)=O" EDZ InChI InChI 1.03 "InChI=1S/C11H12N4O2S/c16-6-5-8-3-1-2-4-9(8)13-11(17)14-10-7-12-15-18-10/h1-4,7,16H,5-6H2,(H2,13,14,17)" EDZ InChIKey InChI 1.03 DJQZHXFMOOHESI-UHFFFAOYSA-N EDZ SMILES_CANONICAL CACTVS 3.385 "OCCc1ccccc1NC(=O)Nc2snnc2" EDZ SMILES CACTVS 3.385 "OCCc1ccccc1NC(=O)Nc2snnc2" EDZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CCO)NC(=O)Nc2cnns2" EDZ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CCO)NC(=O)Nc2cnns2" # 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 EDZ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea" EDZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDZ "Create component" 2016-01-22 EBI EDZ "Initial release" 2016-07-27 RCSB #