data_H6D # _chem_comp.id H6D _chem_comp.name "4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-30 _chem_comp.pdbx_modified_date 2015-06-19 _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 342.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6D _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 4UNQ _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 H6D C1 C1 C 0 1 N N N 22.890 37.735 -5.813 4.367 2.197 -1.488 C1 H6D 1 H6D S2 S2 S 0 1 N N R 23.460 37.755 -7.487 4.507 1.321 0.095 S2 H6D 2 H6D O3 O3 O 0 1 N N N 24.886 38.196 -7.417 4.173 2.204 1.156 O3 H6D 3 H6D C4 C4 C 0 1 N N N 23.453 36.009 -7.790 3.139 0.212 0.056 C4 H6D 4 H6D C5 C5 C 0 1 N N N 24.671 35.313 -7.600 1.837 0.699 0.057 C5 H6D 5 H6D C6 C6 C 0 1 N N N 24.722 33.965 -7.821 0.772 -0.180 0.027 C6 H6D 6 H6D N7 N7 N 0 1 N N N 23.543 33.327 -8.216 0.980 -1.530 -0.004 N7 H6D 7 H6D C8 C8 C 0 1 N N N 22.316 33.953 -8.407 2.227 -2.037 -0.006 C8 H6D 8 H6D O9 O9 O 0 1 N N N 21.334 33.319 -8.754 2.394 -3.244 -0.034 O9 H6D 9 H6D C10 C10 C 0 1 N N N 22.316 35.365 -8.170 3.348 -1.167 0.019 C10 H6D 10 H6D C11 C11 C 0 1 N N N 21.073 36.029 -8.338 4.677 -1.699 0.011 C11 H6D 11 H6D N12 N12 N 0 1 N N N 20.074 36.569 -8.433 5.732 -2.120 0.005 N12 H6D 12 H6D C13 C13 C 0 1 Y N N 25.914 33.114 -7.576 -0.608 0.345 0.028 C13 H6D 13 H6D C14 C14 C 0 1 Y N N 26.031 31.837 -8.137 -0.833 1.723 0.060 C14 H6D 14 H6D C15 C15 C 0 1 Y N N 27.139 31.033 -7.853 -2.124 2.210 0.061 C15 H6D 15 H6D C16 C16 C 0 1 Y N N 28.130 31.472 -6.996 -3.197 1.338 0.032 C16 H6D 16 H6D C17 C17 C 0 1 Y N N 28.013 32.728 -6.442 -2.983 -0.034 0.000 C17 H6D 17 H6D C18 C18 C 0 1 Y N N 26.912 33.549 -6.715 -1.692 -0.534 -0.008 C18 H6D 18 H6D O19 O19 O 0 1 N N N 28.995 33.181 -5.566 -4.041 -0.886 -0.028 O19 H6D 19 H6D C20 C20 C 0 1 N N N 29.844 34.081 -5.940 -5.345 -0.301 -0.023 C20 H6D 20 H6D F21 F21 F 0 1 N N N 30.595 34.392 -4.894 -5.493 0.518 -1.147 F21 H6D 21 H6D F22 F22 F 0 1 N N N 29.304 35.169 -6.430 -6.311 -1.314 -0.055 F22 H6D 22 H6D F23 F23 F 0 1 N N N 30.623 33.705 -6.923 -5.509 0.464 1.136 F23 H6D 23 H6D H1 H1 H 0 1 N N N 23.706 38.045 -5.144 5.177 2.921 -1.575 H1 H6D 24 H6D H1A H1A H 0 1 N N N 22.044 38.430 -5.706 4.432 1.480 -2.306 H1A H6D 25 H6D H1B H1B H 0 1 N N N 22.565 36.718 -5.548 3.409 2.714 -1.533 H1B H6D 26 H6D H5 H5 H 0 1 N N N 25.556 35.845 -7.282 1.658 1.764 0.082 H5 H6D 27 H6D HN7 HN7 H 0 1 N N N 23.585 32.340 -8.374 0.219 -2.131 -0.025 HN7 H6D 28 H6D H14 H14 H 0 1 N N N 25.258 31.469 -8.796 0.002 2.407 0.084 H14 H6D 29 H6D H15 H15 H 0 1 N N N 27.221 30.057 -8.309 -2.298 3.275 0.086 H15 H6D 30 H6D H16 H16 H 0 1 N N N 28.978 30.844 -6.765 -4.205 1.725 0.033 H16 H6D 31 H6D H18 H18 H 0 1 N N N 26.839 34.523 -6.254 -1.525 -1.601 -0.038 H18 H6D 32 # 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 H6D C1 S2 SING N N 1 H6D S2 O3 DOUB N N 2 H6D S2 C4 SING N N 3 H6D C4 C5 SING N N 4 H6D C4 C10 DOUB N N 5 H6D C5 C6 DOUB N N 6 H6D C6 N7 SING N N 7 H6D C6 C13 SING N N 8 H6D N7 C8 SING N N 9 H6D C8 O9 DOUB N N 10 H6D C8 C10 SING N N 11 H6D C10 C11 SING N N 12 H6D C11 N12 TRIP N N 13 H6D C13 C14 DOUB Y N 14 H6D C13 C18 SING Y N 15 H6D C14 C15 SING Y N 16 H6D C15 C16 DOUB Y N 17 H6D C16 C17 SING Y N 18 H6D C17 C18 DOUB Y N 19 H6D C17 O19 SING N N 20 H6D O19 C20 SING N N 21 H6D C20 F21 SING N N 22 H6D C20 F22 SING N N 23 H6D C20 F23 SING N N 24 H6D C1 H1 SING N N 25 H6D C1 H1A SING N N 26 H6D C1 H1B SING N N 27 H6D C5 H5 SING N N 28 H6D N7 HN7 SING N N 29 H6D C14 H14 SING N N 30 H6D C15 H15 SING N N 31 H6D C16 H16 SING N N 32 H6D C18 H18 SING N N 33 # 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 H6D SMILES ACDLabs 12.01 "N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C" H6D InChI InChI 1.03 "InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1" H6D InChIKey InChI 1.03 LDLFTWUQLJNHAW-HSZRJFAPSA-N H6D SMILES_CANONICAL CACTVS 3.385 "C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2" H6D SMILES CACTVS 3.385 "C[S](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2" H6D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N" H6D SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N" # 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 H6D "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile" H6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(R)-methylsulfinyl]-2-oxidanylidene-6-[3-(trifluoromethyloxy)phenyl]-1H-pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6D "Create component" 2014-05-30 EBI H6D "Initial release" 2015-06-24 RCSB #