data_GRZ # _chem_comp.id GRZ _chem_comp.name "1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 Cl F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-08 _chem_comp.pdbx_modified_date 2018-10-26 _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 348.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRZ _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 6HU3 _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 GRZ C1 C1 C 0 1 Y N N 44.759 39.212 90.432 -5.198 1.935 0.107 C1 GRZ 1 GRZ C2 C2 C 0 1 Y N N 45.645 39.438 89.412 -4.579 1.344 1.196 C2 GRZ 2 GRZ C3 C3 C 0 1 Y N N 45.505 38.708 88.245 -3.255 0.960 1.114 C3 GRZ 3 GRZ C4 C4 C 0 1 Y N N 44.487 37.775 88.130 -2.545 1.166 -0.061 C4 GRZ 4 GRZ C5 C5 C 0 1 Y N N 43.609 37.563 89.187 -3.167 1.757 -1.151 C5 GRZ 5 GRZ C6 C6 C 0 1 Y N N 43.746 38.293 90.354 -4.493 2.136 -1.067 C6 GRZ 6 GRZ C13 C7 C 0 1 Y N N 43.209 37.025 86.200 -0.960 -0.541 -0.115 C13 GRZ 7 GRZ C14 C8 C 0 1 Y N N 43.074 36.016 85.237 0.363 -0.973 -0.060 C14 GRZ 8 GRZ C15 C9 C 0 1 Y N N 41.900 35.928 84.499 0.646 -2.330 -0.027 C15 GRZ 9 GRZ C16 C10 C 0 1 Y N N 40.899 36.850 84.722 -0.386 -3.251 -0.048 C16 GRZ 10 GRZ C17 C11 C 0 1 Y N N 41.027 37.854 85.658 -1.700 -2.821 -0.103 C17 GRZ 11 GRZ C18 C12 C 0 1 Y N N 42.188 37.941 86.403 -1.988 -1.470 -0.136 C18 GRZ 12 GRZ C26 C13 C 0 1 Y N N 45.751 33.674 84.981 3.379 0.897 0.014 C26 GRZ 13 GRZ C27 C14 C 0 1 Y N N 44.919 34.394 85.794 2.730 -0.306 0.013 C27 GRZ 14 GRZ C28 C15 C 0 1 N N N 46.801 32.695 85.363 4.841 1.088 0.063 C28 GRZ 15 GRZ CL1 CL1 CL 0 0 N N N 39.437 36.745 83.788 -0.031 -4.950 -0.006 CL1 GRZ 16 GRZ O12 O1 O 0 1 N N N 44.399 37.064 86.927 -1.242 0.788 -0.143 O12 GRZ 17 GRZ N23 N1 N 0 1 Y N N 44.132 35.101 84.952 1.408 -0.036 -0.040 N23 GRZ 18 GRZ N24 N2 N 0 1 Y N N 44.458 34.835 83.662 1.281 1.360 -0.069 N24 GRZ 19 GRZ N25 N3 N 0 1 Y N N 45.447 33.969 83.681 2.460 1.876 -0.043 N25 GRZ 20 GRZ N29 N4 N 0 1 N N N 46.750 31.526 84.723 5.358 2.333 0.058 N29 GRZ 21 GRZ O30 O2 O 0 1 N N N 47.762 30.587 84.906 6.761 2.516 0.105 O30 GRZ 22 GRZ O31 O3 O 0 1 N N N 47.632 32.952 86.233 5.579 0.123 0.107 O31 GRZ 23 GRZ F1 F1 F 0 1 N N N 44.887 39.942 91.573 -6.494 2.311 0.189 F1 GRZ 24 GRZ H1 H1 H 0 1 N N N 46.434 40.168 89.516 -5.132 1.185 2.110 H1 GRZ 25 GRZ H2 H2 H 0 1 N N N 46.189 38.865 87.424 -2.772 0.500 1.963 H2 GRZ 26 GRZ H3 H3 H 0 1 N N N 42.821 36.830 89.097 -2.616 1.918 -2.065 H3 GRZ 27 GRZ H4 H4 H 0 1 N N N 43.071 38.142 91.183 -4.977 2.596 -1.916 H4 GRZ 28 GRZ H5 H5 H 0 1 N N N 41.773 35.149 83.762 1.671 -2.668 0.016 H5 GRZ 29 GRZ H6 H6 H 0 1 N N N 40.228 38.565 85.808 -2.503 -3.544 -0.119 H6 GRZ 30 GRZ H7 H7 H 0 1 N N N 42.300 38.721 87.142 -3.015 -1.138 -0.175 H7 GRZ 31 GRZ H8 H8 H 0 1 N N N 44.896 34.397 86.874 3.187 -1.284 0.047 H8 GRZ 32 GRZ H9 H9 H 0 1 N N N 45.985 31.324 84.112 4.769 3.102 0.023 H9 GRZ 33 GRZ H10 H10 H 0 1 N N N 48.378 30.907 85.554 7.037 3.443 0.098 H10 GRZ 34 # 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 GRZ N24 N25 DOUB Y N 1 GRZ N24 N23 SING Y N 2 GRZ N25 C26 SING Y N 3 GRZ CL1 C16 SING N N 4 GRZ C15 C16 DOUB Y N 5 GRZ C15 C14 SING Y N 6 GRZ C16 C17 SING Y N 7 GRZ N29 O30 SING N N 8 GRZ N29 C28 SING N N 9 GRZ N23 C14 SING N N 10 GRZ N23 C27 SING Y N 11 GRZ C26 C28 SING N N 12 GRZ C26 C27 DOUB Y N 13 GRZ C14 C13 DOUB Y N 14 GRZ C28 O31 DOUB N N 15 GRZ C17 C18 DOUB Y N 16 GRZ C13 C18 SING Y N 17 GRZ C13 O12 SING N N 18 GRZ O12 C4 SING N N 19 GRZ C4 C3 DOUB Y N 20 GRZ C4 C5 SING Y N 21 GRZ C3 C2 SING Y N 22 GRZ C5 C6 DOUB Y N 23 GRZ C2 C1 DOUB Y N 24 GRZ C6 C1 SING Y N 25 GRZ C1 F1 SING N N 26 GRZ C2 H1 SING N N 27 GRZ C3 H2 SING N N 28 GRZ C5 H3 SING N N 29 GRZ C6 H4 SING N N 30 GRZ C15 H5 SING N N 31 GRZ C17 H6 SING N N 32 GRZ C18 H7 SING N N 33 GRZ C27 H8 SING N N 34 GRZ N29 H9 SING N N 35 GRZ O30 H10 SING N N 36 # 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 GRZ InChI InChI 1.03 "InChI=1S/C15H10ClFN4O3/c16-9-1-6-14(24-11-4-2-10(17)3-5-11)13(7-9)21-8-12(18-20-21)15(22)19-23/h1-8,23H,(H,19,22)" GRZ InChIKey InChI 1.03 NXLUFTCWMNFMML-UHFFFAOYSA-N GRZ SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1cn(nn1)c2cc(Cl)ccc2Oc3ccc(F)cc3" GRZ SMILES CACTVS 3.385 "ONC(=O)c1cn(nn1)c2cc(Cl)ccc2Oc3ccc(F)cc3" GRZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Oc2ccc(cc2n3cc(nn3)C(=O)NO)Cl)F" GRZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Oc2ccc(cc2n3cc(nn3)C(=O)NO)Cl)F" # 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 GRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GRZ "Create component" 2018-10-08 RCSB GRZ "Initial release" 2018-10-31 RCSB #