data_YP6 # _chem_comp.id YP6 _chem_comp.name "2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-27 _chem_comp.pdbx_modified_date 2017-10-20 _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 329.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YP6 _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 5MYS _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 YP6 C10 C1 C 0 1 N N N -28.037 -13.298 -1.496 0.948 -0.422 0.010 C10 YP6 1 YP6 C15 C2 C 0 1 Y N N -26.809 -7.647 -3.688 -4.995 0.326 0.002 C15 YP6 2 YP6 C17 C3 C 0 1 Y N N -26.391 -5.624 -4.889 -6.379 2.279 -0.006 C17 YP6 3 YP6 C21 C4 C 0 1 Y N N -27.645 -9.594 -4.843 -3.471 -1.628 -0.002 C21 YP6 4 YP6 C01 C5 C 0 1 Y N N -31.569 -17.502 -2.064 6.949 -0.954 -0.012 C01 YP6 5 YP6 C02 C6 C 0 1 Y N N -30.590 -16.712 -2.623 5.629 -1.362 -0.009 C02 YP6 6 YP6 C03 C7 C 0 1 Y N N -29.633 -16.138 -1.819 4.611 -0.419 -0.002 C03 YP6 7 YP6 C04 C8 C 0 1 Y N N -29.654 -16.365 -0.450 4.921 0.933 0.002 C04 YP6 8 YP6 C05 C9 C 0 1 Y N N -30.643 -17.163 0.104 6.245 1.338 -0.002 C05 YP6 9 YP6 C06 C10 C 0 1 Y N N -31.601 -17.734 -0.704 7.258 0.394 -0.008 C06 YP6 10 YP6 F07 F1 F 0 1 N N N -30.694 -17.403 1.444 6.548 2.654 0.002 F07 YP6 11 YP6 O08 O1 O 0 1 N N N -28.654 -15.348 -2.430 3.313 -0.819 0.001 O08 YP6 12 YP6 C09 C11 C 0 1 N N N -28.925 -13.979 -2.529 2.318 0.207 0.008 C09 YP6 13 YP6 N11 N1 N 0 1 N N N -27.401 -11.990 -1.637 -0.151 0.358 0.010 N11 YP6 14 YP6 C12 C12 C 0 1 Y N N -27.450 -11.029 -2.733 -1.414 -0.222 0.007 C12 YP6 15 YP6 N13 N2 N 0 1 Y N N -27.081 -9.761 -2.627 -2.536 0.427 0.007 N13 YP6 16 YP6 C14 C13 C 0 1 Y N N -27.166 -8.988 -3.698 -3.649 -0.294 0.002 C14 YP6 17 YP6 C16 C14 C 0 1 Y N N -26.739 -6.967 -4.890 -5.116 1.715 0.001 C16 YP6 18 YP6 C18 C15 C 0 1 Y N N -26.116 -5.013 -3.679 -7.482 1.435 -0.011 C18 YP6 19 YP6 C19 C16 C 0 1 Y N N -26.200 -5.757 -2.517 -7.289 0.067 -0.004 C19 YP6 20 YP6 N20 N3 N 0 1 Y N N -26.539 -7.038 -2.549 -6.075 -0.446 -0.004 N20 YP6 21 YP6 S22 S1 S 0 1 Y N N -27.954 -11.226 -4.377 -1.739 -1.953 -0.000 S22 YP6 22 YP6 O23 O2 O 0 1 N N N -27.845 -13.892 -0.493 0.835 -1.630 0.006 O23 YP6 23 YP6 H1 H1 H 0 1 N N N -26.336 -5.068 -5.813 -6.505 3.351 -0.010 H1 YP6 24 YP6 H2 H2 H 0 1 N N N -27.793 -9.146 -5.814 -4.254 -2.372 -0.002 H2 YP6 25 YP6 H3 H3 H 0 1 N N N -32.322 -17.946 -2.698 7.740 -1.688 -0.013 H3 YP6 26 YP6 H4 H4 H 0 1 N N N -30.573 -16.543 -3.690 5.390 -2.415 -0.012 H4 YP6 27 YP6 H5 H5 H 0 1 N N N -28.901 -15.920 0.183 4.131 1.669 0.007 H5 YP6 28 YP6 H6 H6 H 0 1 N N N -32.371 -18.359 -0.277 8.290 0.711 -0.006 H6 YP6 29 YP6 H7 H7 H 0 1 N N N -28.685 -13.614 -3.539 2.431 0.829 -0.880 H7 YP6 30 YP6 H8 H8 H 0 1 N N N -29.985 -13.783 -2.310 2.436 0.822 0.900 H8 YP6 31 YP6 H9 H9 H 0 1 N N N -26.842 -11.709 -0.857 -0.061 1.323 0.014 H9 YP6 32 YP6 H10 H10 H 0 1 N N N -26.953 -7.475 -5.819 -4.237 2.342 0.005 H10 YP6 33 YP6 H11 H11 H 0 1 N N N -25.840 -3.970 -3.643 -8.481 1.844 -0.020 H11 YP6 34 YP6 H12 H12 H 0 1 N N N -25.986 -5.287 -1.568 -8.145 -0.592 -0.008 H12 YP6 35 # 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 YP6 C16 C17 DOUB Y N 1 YP6 C16 C15 SING Y N 2 YP6 C17 C18 SING Y N 3 YP6 C21 S22 SING Y N 4 YP6 C21 C14 DOUB Y N 5 YP6 S22 C12 SING Y N 6 YP6 C14 C15 SING N N 7 YP6 C14 N13 SING Y N 8 YP6 C15 N20 DOUB Y N 9 YP6 C18 C19 DOUB Y N 10 YP6 C12 N13 DOUB Y N 11 YP6 C12 N11 SING N N 12 YP6 C02 C01 DOUB Y N 13 YP6 C02 C03 SING Y N 14 YP6 N20 C19 SING Y N 15 YP6 C09 O08 SING N N 16 YP6 C09 C10 SING N N 17 YP6 O08 C03 SING N N 18 YP6 C01 C06 SING Y N 19 YP6 C03 C04 DOUB Y N 20 YP6 N11 C10 SING N N 21 YP6 C10 O23 DOUB N N 22 YP6 C06 C05 DOUB Y N 23 YP6 C04 C05 SING Y N 24 YP6 C05 F07 SING N N 25 YP6 C17 H1 SING N N 26 YP6 C21 H2 SING N N 27 YP6 C01 H3 SING N N 28 YP6 C02 H4 SING N N 29 YP6 C04 H5 SING N N 30 YP6 C06 H6 SING N N 31 YP6 C09 H7 SING N N 32 YP6 C09 H8 SING N N 33 YP6 N11 H9 SING N N 34 YP6 C16 H10 SING N N 35 YP6 C18 H11 SING N N 36 YP6 C19 H12 SING N N 37 # 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 YP6 InChI InChI 1.03 "InChI=1S/C16H12FN3O2S/c17-11-4-3-5-12(8-11)22-9-15(21)20-16-19-14(10-23-16)13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,20,21)" YP6 InChIKey InChI 1.03 NMSQSTANKRXRFA-UHFFFAOYSA-N YP6 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1" YP6 SMILES CACTVS 3.385 "Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1" YP6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F" YP6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)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 YP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YP6 "Create component" 2017-01-27 EBI YP6 "Initial release" 2017-10-25 RCSB #