data_F1G # _chem_comp.id F1G _chem_comp.name "1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 F3 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 309.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FQQ _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 F1G F18 F18 F 0 1 N N N 54.970 30.518 42.027 3.618 -2.013 -1.196 F18 F1G 1 F1G C15 C15 C 0 1 N N N 56.227 30.122 41.958 3.875 -1.333 0.000 C15 F1G 2 F1G F16 F16 F 0 1 N N N 56.867 30.492 43.051 5.248 -1.095 0.115 F16 F1G 3 F1G F17 F17 F 0 1 N N N 56.804 30.676 40.907 3.444 -2.111 1.080 F17 F1G 4 F1G C12 C12 C 0 1 Y N N 56.269 28.627 41.824 3.135 -0.020 0.000 C12 F1G 5 F1G C9 C9 C 0 1 Y N N 55.387 27.667 41.360 1.711 0.132 0.000 C9 F1G 6 F1G C10 C10 C 0 1 Y N N 55.998 26.482 41.494 1.496 1.518 0.005 C10 F1G 7 F1G N14 N14 N 0 1 Y N N 57.213 26.608 42.010 2.690 2.139 -0.001 N14 F1G 8 F1G C19 C19 C 0 1 N N N 58.318 25.684 42.374 2.909 3.588 -0.001 C19 F1G 9 F1G N13 N13 N 0 1 Y N N 57.409 27.997 42.232 3.688 1.156 -0.001 N13 F1G 10 F1G S11 S11 S 0 1 Y N N 55.000 25.170 40.946 -0.273 1.661 0.000 S11 F1G 11 F1G C8 C8 C 0 1 Y N N 54.032 27.582 40.790 0.557 -0.668 0.000 C8 F1G 12 F1G C6 C6 C 0 1 Y N N 53.781 26.269 40.555 -0.672 -0.079 0.000 C6 F1G 13 F1G C5 C5 C 0 1 N N N 52.517 25.811 39.981 -1.993 -0.715 0.000 C5 F1G 14 F1G O7 O7 O 0 1 N N N 52.559 25.122 38.973 -2.084 -1.929 0.000 O7 F1G 15 F1G N4 N4 N 0 1 N N N 51.367 26.153 40.567 -3.107 0.044 0.000 N4 F1G 16 F1G C3 C3 C 0 1 N N N 50.125 25.433 40.340 -4.427 -0.592 0.000 C3 F1G 17 F1G C2 C2 C 0 1 N N N 48.889 26.269 40.650 -5.512 0.487 0.000 C2 F1G 18 F1G S1 S1 S 0 1 N N N 47.822 26.351 39.190 -7.146 -0.301 -0.001 S1 F1G 19 F1G H191 1H19 H 0 0 N N N 57.898 24.753 42.781 2.963 3.947 -1.028 H191 F1G 20 F1G H192 2H19 H 0 0 N N N 58.959 26.159 43.131 2.083 4.079 0.513 H192 F1G 21 F1G H193 3H19 H 0 0 N N N 58.916 25.456 41.479 3.843 3.814 0.513 H193 F1G 22 F1G H8 H8 H 0 1 N N N 53.364 28.408 40.596 0.642 -1.744 0.001 H8 F1G 23 F1G HN4 HN4 H 0 1 N N N 51.360 26.937 41.188 -3.034 1.012 0.000 HN4 F1G 24 F1G H31 1H3 H 0 1 N N N 50.116 24.565 41.016 -4.531 -1.212 -0.890 H31 F1G 25 F1G H32 2H3 H 0 1 N N N 50.086 25.136 39.282 -4.531 -1.212 0.890 H32 F1G 26 F1G H21 1H2 H 0 1 N N N 49.199 27.286 40.931 -5.408 1.107 0.890 H21 F1G 27 F1G H22 2H2 H 0 1 N N N 48.335 25.807 41.481 -5.408 1.107 -0.890 H22 F1G 28 F1G HS1 HS1 H 0 1 N N N 46.577 26.371 39.563 -7.932 0.791 0.000 HS1 F1G 29 # 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 F1G F18 C15 SING N N 1 F1G C15 F16 SING N N 2 F1G C15 F17 SING N N 3 F1G C15 C12 SING N N 4 F1G C12 C9 SING Y N 5 F1G C12 N13 DOUB Y N 6 F1G C9 C10 DOUB Y N 7 F1G C9 C8 SING Y N 8 F1G C10 N14 SING Y N 9 F1G C10 S11 SING Y N 10 F1G N14 C19 SING N N 11 F1G N14 N13 SING Y N 12 F1G C19 H191 SING N N 13 F1G C19 H192 SING N N 14 F1G C19 H193 SING N N 15 F1G S11 C6 SING Y N 16 F1G C8 C6 DOUB Y N 17 F1G C8 H8 SING N N 18 F1G C6 C5 SING N N 19 F1G C5 O7 DOUB N N 20 F1G C5 N4 SING N N 21 F1G N4 C3 SING N N 22 F1G N4 HN4 SING N N 23 F1G C3 C2 SING N N 24 F1G C3 H31 SING N N 25 F1G C3 H32 SING N N 26 F1G C2 S1 SING N N 27 F1G C2 H21 SING N N 28 F1G C2 H22 SING N N 29 F1G S1 HS1 SING N N 30 # 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 F1G SMILES ACDLabs 10.04 "FC(F)(F)c1nn(c2sc(cc12)C(=O)NCCS)C" F1G SMILES_CANONICAL CACTVS 3.341 "Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F" F1G SMILES CACTVS 3.341 "Cn1nc(c2cc(sc12)C(=O)NCCS)C(F)(F)F" F1G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2c(cc(s2)C(=O)NCCS)c(n1)C(F)(F)F" F1G SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2c(cc(s2)C(=O)NCCS)c(n1)C(F)(F)F" F1G InChI InChI 1.03 "InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)" F1G InChIKey InChI 1.03 HDKGQVZBBSICLG-UHFFFAOYSA-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 F1G "SYSTEMATIC NAME" ACDLabs 10.04 "1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide" F1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1G "Create component" 2006-01-20 RCSB F1G "Modify descriptor" 2011-06-04 RCSB #