data_Q2N # _chem_comp.id Q2N _chem_comp.name "2-(4-fluorophenyl)-~{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 O 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 313.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2N _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 5MYL _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 Q2N C10 C1 C 0 1 Y N N 10.584 27.245 3.182 0.952 0.335 -0.000 C10 Q2N 1 Q2N N12 N1 N 0 1 N N N 11.840 27.895 3.518 -0.112 1.228 -0.003 N12 Q2N 2 Q2N C13 C2 C 0 1 N N N 13.061 27.765 2.722 -1.378 0.768 -0.002 C13 Q2N 3 Q2N C15 C3 C 0 1 Y N N 15.170 29.164 2.161 -3.831 0.974 -0.003 C15 Q2N 4 Q2N C17 C4 C 0 1 Y N N 15.723 29.695 -0.084 -5.611 -0.091 -1.198 C17 Q2N 5 Q2N C20 C5 C 0 1 Y N N 16.273 29.851 2.612 -4.426 0.627 1.196 C20 Q2N 6 Q2N C01 C6 C 0 1 Y N N 5.981 25.574 5.890 6.403 1.428 -0.004 C01 Q2N 7 Q2N C02 C7 C 0 1 Y N N 4.840 25.675 5.105 7.242 0.322 -0.001 C02 Q2N 8 Q2N C03 C8 C 0 1 Y N N 4.961 26.037 3.776 6.693 -0.946 0.004 C03 Q2N 9 Q2N N04 N2 N 0 1 Y N N 6.157 26.289 3.271 5.387 -1.118 0.004 N04 Q2N 10 Q2N C05 C9 C 0 1 Y N N 7.266 26.216 3.991 4.550 -0.087 0.001 C05 Q2N 11 Q2N C06 C10 C 0 1 Y N N 7.214 25.850 5.322 5.035 1.219 0.003 C06 Q2N 12 Q2N C07 C11 C 0 1 Y N N 8.473 26.478 3.374 3.088 -0.328 0.002 C07 Q2N 13 Q2N C08 C12 C 0 1 Y N N 8.632 26.046 2.071 2.562 -1.567 0.003 C08 Q2N 14 Q2N S09 S1 S 0 1 Y N N 10.224 26.534 1.655 0.806 -1.421 -0.002 S09 Q2N 15 Q2N N11 N3 N 0 1 Y N N 9.500 27.099 3.938 2.206 0.663 -0.001 N11 Q2N 16 Q2N C14 C13 C 0 1 N N N 14.292 28.527 3.216 -2.532 1.738 -0.005 C14 Q2N 17 Q2N C16 C14 C 0 1 Y N N 14.883 29.085 0.815 -4.423 0.614 -1.199 C16 Q2N 18 Q2N C18 C15 C 0 1 Y N N 16.828 30.376 0.375 -6.214 -0.430 0.002 C18 Q2N 19 Q2N C19 C16 C 0 1 Y N N 17.117 30.463 1.718 -5.617 -0.074 1.199 C19 Q2N 20 Q2N F21 F1 F 0 1 N N N 17.641 30.973 -0.521 -7.376 -1.119 0.004 F21 Q2N 21 Q2N O22 O1 O 0 1 N N N 13.123 27.070 1.761 -1.590 -0.426 0.002 O22 Q2N 22 Q2N H1 H1 H 0 1 N N N 11.871 28.463 4.340 0.058 2.184 -0.006 H1 Q2N 23 Q2N H2 H2 H 0 1 N N N 15.518 29.641 -1.143 -6.076 -0.368 -2.133 H2 Q2N 24 Q2N H3 H3 H 0 1 N N N 16.476 29.909 3.671 -3.960 0.904 2.130 H3 Q2N 25 Q2N H4 H4 H 0 1 N N N 5.908 25.285 6.928 6.809 2.429 -0.007 H4 Q2N 26 Q2N H5 H5 H 0 1 N N N 3.867 25.473 5.528 8.315 0.452 -0.001 H5 Q2N 27 Q2N H6 H6 H 0 1 N N N 4.082 26.114 3.153 7.344 -1.808 0.006 H6 Q2N 28 Q2N H7 H7 H 0 1 N N N 8.118 25.780 5.909 4.354 2.057 0.001 H7 Q2N 29 Q2N H8 H8 H 0 1 N N N 7.917 25.521 1.455 3.120 -2.492 0.005 H8 Q2N 30 Q2N H9 H9 H 0 1 N N N 14.915 27.820 3.785 -2.480 2.368 0.883 H9 Q2N 31 Q2N H10 H10 H 0 1 N N N 13.942 29.327 3.885 -2.480 2.362 -0.897 H10 Q2N 32 Q2N H11 H11 H 0 1 N N N 14.009 28.551 0.472 -3.957 0.885 -2.135 H11 Q2N 33 Q2N H12 H12 H 0 1 N N N 17.988 31.001 2.061 -6.086 -0.337 2.136 H12 Q2N 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 Q2N F21 C18 SING N N 1 Q2N C17 C18 DOUB Y N 2 Q2N C17 C16 SING Y N 3 Q2N C18 C19 SING Y N 4 Q2N C16 C15 DOUB Y N 5 Q2N S09 C08 SING Y N 6 Q2N S09 C10 SING Y N 7 Q2N C19 C20 DOUB Y N 8 Q2N O22 C13 DOUB N N 9 Q2N C08 C07 DOUB Y N 10 Q2N C15 C20 SING Y N 11 Q2N C15 C14 SING N N 12 Q2N C13 C14 SING N N 13 Q2N C13 N12 SING N N 14 Q2N C10 N12 SING N N 15 Q2N C10 N11 DOUB Y N 16 Q2N N04 C03 DOUB Y N 17 Q2N N04 C05 SING Y N 18 Q2N C07 N11 SING Y N 19 Q2N C07 C05 SING N N 20 Q2N C03 C02 SING Y N 21 Q2N C05 C06 DOUB Y N 22 Q2N C02 C01 DOUB Y N 23 Q2N C06 C01 SING Y N 24 Q2N N12 H1 SING N N 25 Q2N C17 H2 SING N N 26 Q2N C20 H3 SING N N 27 Q2N C01 H4 SING N N 28 Q2N C02 H5 SING N N 29 Q2N C03 H6 SING N N 30 Q2N C06 H7 SING N N 31 Q2N C08 H8 SING N N 32 Q2N C14 H9 SING N N 33 Q2N C14 H10 SING N N 34 Q2N C16 H11 SING N N 35 Q2N C19 H12 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 Q2N InChI InChI 1.03 "InChI=1S/C16H12FN3OS/c17-12-6-4-11(5-7-12)9-15(21)20-16-19-14(10-22-16)13-3-1-2-8-18-13/h1-8,10H,9H2,(H,19,20,21)" Q2N InChIKey InChI 1.03 MILLBOMBXCCZHF-UHFFFAOYSA-N Q2N SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1" Q2N SMILES CACTVS 3.385 "Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1" Q2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F" Q2N SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)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 Q2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-fluorophenyl)-~{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 Q2N "Create component" 2017-01-27 EBI Q2N "Initial release" 2017-10-25 RCSB #