data_1FJ # _chem_comp.id 1FJ _chem_comp.name "~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N3 O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-16 _chem_comp.pdbx_modified_date 2020-02-12 _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 387.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1FJ _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 4IPH _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 1FJ C10 C1 C 0 1 N N N 13.849 10.059 23.382 -1.448 -0.277 0.233 C10 1FJ 1 1FJ C13 C2 C 0 1 Y N N 19.392 10.771 20.222 4.627 0.769 -0.093 C13 1FJ 2 1FJ C17 C3 C 0 1 Y N N 19.833 11.699 19.264 5.719 0.016 -0.213 C17 1FJ 3 1FJ C20 C4 C 0 1 Y N N 9.952 13.055 23.493 -6.132 -0.112 -0.351 C20 1FJ 4 1FJ C21 C5 C 0 1 Y N N 11.211 10.865 24.593 -3.995 -1.436 0.810 C21 1FJ 5 1FJ C22 C6 C 0 1 Y N N 9.918 11.167 24.976 -5.233 -2.044 0.747 C22 1FJ 6 1FJ C24 C7 C 0 1 Y N N 9.289 12.264 24.422 -6.301 -1.384 0.168 C24 1FJ 7 1FJ N01 N1 N 0 1 N N N 17.222 10.284 21.641 2.108 0.601 0.061 N01 1FJ 8 1FJ C02 C8 C 0 1 N N N 15.957 10.676 21.911 1.046 -0.244 0.071 C02 1FJ 9 1FJ C03 C9 C 0 1 N N N 15.241 9.883 22.893 -0.188 0.358 0.195 C03 1FJ 10 1FJ C04 C10 C 0 1 N N N 17.626 9.142 22.375 1.842 1.926 0.172 C04 1FJ 11 1FJ C05 C11 C 0 1 Y N N 18.016 10.986 20.692 3.422 0.075 -0.063 C05 1FJ 12 1FJ C06 C12 C 0 1 Y N N 17.438 12.105 20.054 3.601 -1.285 -0.170 C06 1FJ 13 1FJ N07 N2 N 0 1 N N N 15.398 11.765 21.294 1.243 -1.617 -0.038 N07 1FJ 14 1FJ S08 S1 S 0 1 N N N 16.331 8.687 23.351 0.139 2.092 0.296 S08 1FJ 15 1FJ C09 C13 C 0 1 N N N 16.102 12.484 20.376 2.469 -2.142 -0.156 C09 1FJ 16 1FJ N11 N3 N 0 1 N N N 13.228 11.343 23.248 -2.570 0.460 0.354 N11 1FJ 17 1FJ S12 S2 S 0 1 Y N N 18.557 12.776 18.970 5.320 -1.639 -0.298 S12 1FJ 18 1FJ C14 C14 C 0 1 Y N N 11.884 11.646 23.661 -3.822 -0.159 0.291 C14 1FJ 19 1FJ S15 S3 S 0 1 N N N 19.137 8.245 22.397 2.991 3.196 0.186 S15 1FJ 20 1FJ C16 C15 C 0 1 Y N N 11.264 12.754 23.097 -4.897 0.501 -0.291 C16 1FJ 21 1FJ O18 O1 O 0 1 N N N 15.599 13.457 19.830 2.613 -3.347 -0.250 O18 1FJ 22 1FJ O19 O2 O 0 1 N N N 13.277 9.093 23.864 -1.521 -1.490 0.152 O19 1FJ 23 1FJ C23 C16 C 0 1 N N N 12.058 13.550 22.089 -4.714 1.886 -0.856 C23 1FJ 24 1FJ C25 C17 C 0 1 N N N 9.202 14.218 22.953 -7.297 0.601 -0.987 C25 1FJ 25 1FJ H1 H1 H 0 1 N N N 20.013 9.965 20.584 4.674 1.845 -0.020 H1 1FJ 26 1FJ H2 H2 H 0 1 N N N 20.808 11.722 18.799 6.726 0.403 -0.252 H2 1FJ 27 1FJ H3 H3 H 0 1 N N N 11.707 10.008 25.025 -3.161 -1.952 1.263 H3 1FJ 28 1FJ H4 H4 H 0 1 N N N 9.405 10.552 25.701 -5.368 -3.037 1.151 H4 1FJ 29 1FJ H5 H5 H 0 1 N N N 8.278 12.508 24.712 -7.268 -1.861 0.120 H5 1FJ 30 1FJ H6 H6 H 0 1 N N N 13.766 12.080 22.839 -2.509 1.419 0.484 H6 1FJ 31 1FJ H7 H7 H 0 1 N N N 12.621 14.341 22.607 -4.916 2.625 -0.080 H7 1FJ 32 1FJ H8 H8 H 0 1 N N N 12.760 12.883 21.566 -3.690 2.002 -1.211 H8 1FJ 33 1FJ H9 H9 H 0 1 N N N 11.372 14.006 21.360 -5.405 2.034 -1.686 H9 1FJ 34 1FJ H10 H10 H 0 1 N N N 8.649 13.912 22.052 -7.828 1.178 -0.230 H10 1FJ 35 1FJ H11 H11 H 0 1 N N N 8.494 14.582 23.712 -6.931 1.272 -1.764 H11 1FJ 36 1FJ H12 H12 H 0 1 N N N 9.908 15.021 22.695 -7.975 -0.130 -1.428 H12 1FJ 37 1FJ H13 H13 H 0 1 N N N 14.462 12.035 21.521 0.474 -2.208 -0.029 H13 1FJ 38 # # 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 1FJ S12 C17 SING Y N 1 1FJ S12 C06 SING Y N 2 1FJ C17 C13 DOUB Y N 3 1FJ O18 C09 DOUB N N 4 1FJ C06 C09 SING N N 5 1FJ C06 C05 DOUB Y N 6 1FJ C13 C05 SING Y N 7 1FJ C09 N07 SING N N 8 1FJ C05 N01 SING N N 9 1FJ N07 C02 SING N N 10 1FJ N01 C02 SING N N 11 1FJ N01 C04 SING N N 12 1FJ C02 C03 DOUB N N 13 1FJ C23 C16 SING N N 14 1FJ C04 S15 DOUB N N 15 1FJ C04 S08 SING N N 16 1FJ C03 S08 SING N N 17 1FJ C03 C10 SING N N 18 1FJ C25 C20 SING N N 19 1FJ C16 C20 DOUB Y N 20 1FJ C16 C14 SING Y N 21 1FJ N11 C10 SING N N 22 1FJ N11 C14 SING N N 23 1FJ C10 O19 DOUB N N 24 1FJ C20 C24 SING Y N 25 1FJ C14 C21 DOUB Y N 26 1FJ C24 C22 DOUB Y N 27 1FJ C21 C22 SING Y N 28 1FJ C13 H1 SING N N 29 1FJ C17 H2 SING N N 30 1FJ C21 H3 SING N N 31 1FJ C22 H4 SING N N 32 1FJ C24 H5 SING N N 33 1FJ N11 H6 SING N N 34 1FJ C23 H7 SING N N 35 1FJ C23 H8 SING N N 36 1FJ C23 H9 SING N N 37 1FJ C25 H10 SING N N 38 1FJ C25 H11 SING N N 39 1FJ C25 H12 SING N N 40 1FJ N07 H13 SING N N 41 # # 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 1FJ InChI InChI 1.03 "InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21)" 1FJ InChIKey InChI 1.03 OGJLQYYUYMBXNU-UHFFFAOYSA-N 1FJ SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C" 1FJ SMILES CACTVS 3.385 "Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C" 1FJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2" 1FJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(ccs4)N3C(=S)S2" # _pdbx_chem_comp_identifier.comp_id 1FJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-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 1FJ "Create component" 2013-01-16 RCSB 1FJ "Initial release" 2013-09-11 RCSB 1FJ "Modify formula" 2020-02-12 RCSB ##