data_6JJ # _chem_comp.id 6JJ _chem_comp.name "6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-14 _chem_comp.pdbx_modified_date 2016-07-15 _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 294.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JJ _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 5J47 _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 6JJ C4 C1 C 0 1 Y N N -41.695 6.798 24.309 -3.131 -1.158 -1.202 C4 6JJ 1 6JJ C5 C2 C 0 1 Y N N -42.172 5.495 24.327 -4.410 -1.681 -1.205 C5 6JJ 2 6JJ C6 C3 C 0 1 Y N N -39.479 9.028 23.701 -1.100 0.971 0.005 C6 6JJ 3 6JJ N1 N1 N 0 1 Y N N -40.284 13.146 25.885 2.647 -1.246 0.005 N1 6JJ 4 6JJ C7 C4 C 0 1 Y N N -39.019 8.278 22.620 -2.223 1.783 0.006 C7 6JJ 5 6JJ C8 C5 C 0 1 Y N N -38.511 8.926 21.505 -2.083 3.158 0.004 C8 6JJ 6 6JJ N2 N2 N 0 1 Y N N -40.960 14.276 27.623 4.484 -2.396 0.003 N2 6JJ 7 6JJ C9 C6 C 0 1 Y N N -38.463 10.301 21.460 -0.823 3.733 -0.001 C9 6JJ 8 6JJ C10 C7 C 0 1 Y N N -38.920 11.054 22.531 0.304 2.937 -0.003 C10 6JJ 9 6JJ C11 C8 C 0 1 Y N N -39.442 10.438 23.672 0.176 1.549 0.006 C11 6JJ 10 6JJ C12 C9 C 0 1 Y N N -39.901 11.296 24.776 1.380 0.691 0.003 C12 6JJ 11 6JJ N3 N3 N 0 1 Y N N -41.218 12.929 27.858 4.813 -1.152 -0.006 N3 6JJ 12 6JJ C13 C10 C 0 1 Y N N -40.411 14.368 26.446 3.185 -2.515 0.009 C13 6JJ 13 6JJ C14 C11 C 0 1 Y N N -40.803 12.284 26.795 3.730 -0.416 -0.004 C14 6JJ 14 6JJ N N4 N 0 1 Y N N -39.775 12.582 24.742 1.416 -0.606 0.012 N 6JJ 15 6JJ S S1 S 0 1 Y N N -40.668 10.647 26.209 3.071 1.224 -0.010 S 6JJ 16 6JJ O O1 O 0 1 N N N -39.934 8.373 24.848 -1.236 -0.380 0.008 O 6JJ 17 6JJ C3 C12 C 0 1 Y N N -40.439 7.069 24.838 -2.494 -0.894 0.002 C3 6JJ 18 6JJ C2 C13 C 0 1 Y N N -39.668 6.053 25.385 -3.143 -1.156 1.200 C2 6JJ 19 6JJ C1 C14 C 0 1 Y N N -40.160 4.755 25.392 -4.422 -1.679 1.191 C1 6JJ 20 6JJ C C15 C 0 1 Y N N -41.406 4.476 24.864 -5.055 -1.940 -0.010 C 6JJ 21 6JJ H1 H1 H 0 1 N N N -42.293 7.593 23.888 -2.627 -0.959 -2.136 H1 6JJ 22 6JJ H2 H2 H 0 1 N N N -43.148 5.275 23.919 -4.907 -1.886 -2.142 H2 6JJ 23 6JJ H3 H3 H 0 1 N N N -39.058 7.199 22.651 -3.208 1.342 0.009 H3 6JJ 24 6JJ H4 H4 H 0 1 N N N -38.151 8.349 20.666 -2.960 3.788 0.004 H4 6JJ 25 6JJ H5 H5 H 0 1 N N N -38.067 10.796 20.586 -0.723 4.808 -0.003 H5 6JJ 26 6JJ H6 H6 H 0 1 N N N -38.872 12.132 22.483 1.285 3.390 -0.007 H6 6JJ 27 6JJ H7 H7 H 0 1 N N N -40.100 15.293 25.983 2.631 -3.442 0.017 H7 6JJ 28 6JJ H8 H8 H 0 1 N N N -38.695 6.270 25.801 -2.649 -0.952 2.138 H8 6JJ 29 6JJ H9 H9 H 0 1 N N N -39.565 3.958 25.813 -4.927 -1.883 2.124 H9 6JJ 30 6JJ H10 H10 H 0 1 N N N -41.781 3.463 24.871 -6.055 -2.349 -0.014 H10 6JJ 31 # 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 6JJ C9 C8 DOUB Y N 1 6JJ C9 C10 SING Y N 2 6JJ C8 C7 SING Y N 3 6JJ C10 C11 DOUB Y N 4 6JJ C7 C6 DOUB Y N 5 6JJ C11 C6 SING Y N 6 6JJ C11 C12 SING N N 7 6JJ C6 O SING N N 8 6JJ C4 C5 DOUB Y N 9 6JJ C4 C3 SING Y N 10 6JJ C5 C SING Y N 11 6JJ N C12 DOUB Y N 12 6JJ N N1 SING Y N 13 6JJ C12 S SING Y N 14 6JJ C3 O SING N N 15 6JJ C3 C2 DOUB Y N 16 6JJ C C1 DOUB Y N 17 6JJ C2 C1 SING Y N 18 6JJ N1 C13 SING Y N 19 6JJ N1 C14 SING Y N 20 6JJ S C14 SING Y N 21 6JJ C13 N2 DOUB Y N 22 6JJ C14 N3 DOUB Y N 23 6JJ N2 N3 SING Y N 24 6JJ C4 H1 SING N N 25 6JJ C5 H2 SING N N 26 6JJ C7 H3 SING N N 27 6JJ C8 H4 SING N N 28 6JJ C9 H5 SING N N 29 6JJ C10 H6 SING N N 30 6JJ C13 H7 SING N N 31 6JJ C2 H8 SING N N 32 6JJ C1 H9 SING N N 33 6JJ C H10 SING N N 34 # 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 6JJ SMILES ACDLabs 12.01 "c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4" 6JJ InChI InChI 1.03 "InChI=1S/C15H10N4OS/c1-2-6-11(7-3-1)20-13-9-5-4-8-12(13)14-18-19-10-16-17-15(19)21-14/h1-10H" 6JJ InChIKey InChI 1.03 KCOSAQLZHSXLNP-UHFFFAOYSA-N 6JJ SMILES_CANONICAL CACTVS 3.385 "O(c1ccccc1)c2ccccc2c3sc4nncn4n3" 6JJ SMILES CACTVS 3.385 "O(c1ccccc1)c2ccccc2c3sc4nncn4n3" 6JJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Oc2ccccc2c3nn4cnnc4s3" 6JJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Oc2ccccc2c3nn4cnnc4s3" # 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 6JJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" 6JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-(2-phenoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6JJ "Create component" 2016-04-14 RCSB 6JJ "Initial release" 2016-07-20 RCSB #