data_6HV # _chem_comp.id 6HV _chem_comp.name "(2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 293.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HV _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 5JAR _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 6HV C1 C1 C 0 1 N N N 15.073 10.002 -4.316 3.263 0.796 1.835 C1 6HV 1 6HV C2 C2 C 0 1 Y N N 15.692 10.344 -5.647 3.195 -0.384 0.901 C2 6HV 2 6HV C3 C3 C 0 1 Y N N 15.558 11.633 -6.159 4.107 -1.413 1.019 C3 6HV 3 6HV C5 C4 C 0 1 Y N N 16.815 11.033 -8.096 3.072 -2.557 -0.817 C5 6HV 4 6HV C6 C5 C 0 1 Y N N 16.979 9.753 -7.604 2.151 -1.536 -0.941 C6 6HV 5 6HV C7 C6 C 0 1 Y N N 16.415 9.387 -6.382 2.208 -0.442 -0.081 C7 6HV 6 6HV C8 C7 C 0 1 Y N N 16.599 7.998 -5.861 1.220 0.658 -0.210 C8 6HV 7 6HV C10 C8 C 0 1 Y N N 18.061 6.435 -4.720 -1.034 1.479 0.000 C10 6HV 8 6HV C11 C9 C 0 1 Y N N 17.058 5.471 -4.782 -0.614 2.731 -0.457 C11 6HV 9 6HV C12 C10 C 0 1 Y N N 15.839 5.759 -5.371 0.709 2.937 -0.791 C12 6HV 10 6HV C13 C11 C 0 1 Y N N 15.591 7.016 -5.920 1.626 1.910 -0.670 C13 6HV 11 6HV C14 C12 C 0 1 N N N 14.249 7.276 -6.557 3.069 2.145 -1.038 C14 6HV 12 6HV C15 C13 C 0 1 N N N 19.361 6.088 -4.066 -2.452 1.258 0.357 C15 6HV 13 6HV N18 N1 N 0 1 Y N N 20.837 7.209 -5.713 -4.250 -0.421 0.586 N18 6HV 14 6HV C19 C14 C 0 1 Y N N 22.170 7.547 -5.859 -4.591 -1.660 0.351 C19 6HV 15 6HV C4 C15 C 0 1 Y N N 16.111 11.967 -7.377 4.046 -2.498 0.162 C4 6HV 16 6HV C9 C16 C 0 1 Y N N 17.815 7.694 -5.250 -0.112 0.440 0.124 C9 6HV 17 6HV O16 O1 O 0 1 N N N 19.352 5.345 -3.091 -3.123 2.179 0.781 O16 6HV 18 6HV C17 C17 C 0 1 Y N N 20.660 6.603 -4.563 -3.050 -0.076 0.199 C17 6HV 19 6HV C20 C18 C 0 1 Y N N 22.960 7.186 -4.840 -3.662 -2.416 -0.259 C20 6HV 20 6HV S21 S1 S 0 1 Y N N 22.083 6.402 -3.623 -2.267 -1.467 -0.544 S21 6HV 21 6HV H23 H1 H 0 1 N N N 14.048 9.633 -4.471 3.985 1.518 1.456 H23 6HV 22 6HV H24 H2 H 0 1 N N N 15.672 9.223 -3.822 2.280 1.264 1.900 H24 6HV 23 6HV H22 H3 H 0 1 N N N 15.047 10.901 -3.682 3.570 0.459 2.825 H22 6HV 24 6HV H25 H4 H 0 1 N N N 15.015 12.378 -5.596 4.871 -1.371 1.782 H25 6HV 25 6HV H27 H5 H 0 1 N N N 17.243 11.301 -9.051 3.029 -3.406 -1.483 H27 6HV 26 6HV H28 H6 H 0 1 N N N 17.548 9.030 -8.170 1.391 -1.584 -1.707 H28 6HV 27 6HV H30 H7 H 0 1 N N N 17.233 4.490 -4.367 -1.326 3.538 -0.550 H30 6HV 28 6HV H31 H8 H 0 1 N N N 15.071 5.001 -5.406 1.030 3.906 -1.145 H31 6HV 29 6HV H32 H9 H 0 1 N N N 14.292 7.014 -7.624 3.197 2.010 -2.112 H32 6HV 30 6HV H33 H10 H 0 1 N N N 13.482 6.663 -6.060 3.353 3.160 -0.762 H33 6HV 31 6HV H34 H11 H 0 1 N N N 13.993 8.341 -6.451 3.700 1.433 -0.504 H34 6HV 32 6HV H35 H12 H 0 1 N N N 22.546 8.064 -6.730 -5.558 -2.052 0.629 H35 6HV 33 6HV H26 H13 H 0 1 N N N 15.990 12.967 -7.767 4.762 -3.300 0.259 H26 6HV 34 6HV H29 H14 H 0 1 N N N 18.581 8.453 -5.188 -0.431 -0.529 0.476 H29 6HV 35 6HV H36 H15 H 0 1 N N N 24.023 7.372 -4.800 -3.778 -3.456 -0.527 H36 6HV 36 # 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 6HV C1 C2 SING N N 1 6HV C2 C3 DOUB Y N 2 6HV C2 C7 SING Y N 3 6HV C3 C4 SING Y N 4 6HV C5 C6 SING Y N 5 6HV C5 C4 DOUB Y N 6 6HV C6 C7 DOUB Y N 7 6HV C7 C8 SING N N 8 6HV C8 C13 DOUB Y N 9 6HV C8 C9 SING Y N 10 6HV C10 C11 SING Y N 11 6HV C10 C15 SING N N 12 6HV C10 C9 DOUB Y N 13 6HV C11 C12 DOUB Y N 14 6HV C12 C13 SING Y N 15 6HV C13 C14 SING N N 16 6HV C15 O16 DOUB N N 17 6HV C15 C17 SING N N 18 6HV N18 C19 SING Y N 19 6HV N18 C17 DOUB Y N 20 6HV C19 C20 DOUB Y N 21 6HV C17 S21 SING Y N 22 6HV C20 S21 SING Y N 23 6HV C1 H23 SING N N 24 6HV C1 H24 SING N N 25 6HV C1 H22 SING N N 26 6HV C3 H25 SING N N 27 6HV C5 H27 SING N N 28 6HV C6 H28 SING N N 29 6HV C11 H30 SING N N 30 6HV C12 H31 SING N N 31 6HV C14 H32 SING N N 32 6HV C14 H33 SING N N 33 6HV C14 H34 SING N N 34 6HV C19 H35 SING N N 35 6HV C4 H26 SING N N 36 6HV C9 H29 SING N N 37 6HV C20 H36 SING N N 38 # 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 6HV SMILES ACDLabs 12.01 "Cc1ccccc1c3c(ccc(C(=O)c2nccs2)c3)C" 6HV InChI InChI 1.03 "InChI=1S/C18H15NOS/c1-12-5-3-4-6-15(12)16-11-14(8-7-13(16)2)17(20)18-19-9-10-21-18/h3-11H,1-2H3" 6HV InChIKey InChI 1.03 WEOQMVQEKRDUIM-UHFFFAOYSA-N 6HV SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1c2cc(ccc2C)C(=O)c3sccn3" 6HV SMILES CACTVS 3.385 "Cc1ccccc1c2cc(ccc2C)C(=O)c3sccn3" 6HV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1c2cc(ccc2C)C(=O)c3nccs3" 6HV SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1c2cc(ccc2C)C(=O)c3nccs3" # 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 6HV "SYSTEMATIC NAME" ACDLabs 12.01 "(2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone" 6HV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[4-methyl-3-(2-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HV "Create component" 2016-04-12 EBI 6HV "Initial release" 2016-05-25 RCSB #