data_8N5 # _chem_comp.id 8N5 _chem_comp.name "2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _chem_comp.pdbx_modified_date 2018-02-23 _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 204.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8N5 _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 5N4Y _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 8N5 C4 C1 C 0 1 Y N N 92.493 86.671 -5.284 -1.538 -0.752 0.237 C4 8N5 1 8N5 C5 C2 C 0 1 Y N N 93.817 86.383 -4.959 -2.910 -0.937 0.155 C5 8N5 2 8N5 C6 C3 C 0 1 N N N 92.139 86.706 -6.745 -0.692 -1.951 0.574 C6 8N5 3 8N5 N1 N1 N 0 1 N N N 88.025 87.557 -4.296 2.493 1.676 0.181 N1 8N5 4 8N5 C7 C4 C 0 1 N N N 89.655 87.526 -5.806 1.366 -0.222 -0.087 C7 8N5 5 8N5 C8 C5 C 0 1 N N N 90.192 87.141 -4.594 0.436 0.777 0.068 C8 8N5 6 8N5 C9 C6 C 0 1 N N N 88.236 87.794 -5.617 2.646 0.347 -0.020 C9 8N5 7 8N5 O O1 O 0 1 N N N 87.346 88.168 -6.393 3.704 -0.247 -0.126 O 8N5 8 8N5 N N2 N 0 1 N N N 89.203 87.167 -3.676 1.119 1.957 0.242 N 8N5 9 8N5 C3 C7 C 0 1 Y N N 91.564 86.841 -4.243 -1.017 0.526 0.034 C3 8N5 10 8N5 C2 C8 C 0 1 Y N N 91.979 86.690 -2.921 -1.878 1.600 -0.219 C2 8N5 11 8N5 C1 C9 C 0 1 Y N N 93.300 86.406 -2.627 -3.239 1.397 -0.286 C1 8N5 12 8N5 S S1 S 0 1 N N N 90.679 87.670 -7.210 0.892 -1.906 -0.313 S 8N5 13 8N5 C C10 C 0 1 Y N N 94.217 86.258 -3.640 -3.753 0.125 -0.104 C 8N5 14 8N5 H1 H1 H 0 1 N N N 94.542 86.255 -5.749 -3.323 -1.925 0.296 H1 8N5 15 8N5 H2 H2 H 0 1 N N N 91.971 85.669 -7.071 -0.501 -1.963 1.647 H2 8N5 16 8N5 H3 H3 H 0 1 N N N 93.000 87.125 -7.286 -1.230 -2.857 0.296 H3 8N5 17 8N5 H4 H4 H 0 1 N N N 87.143 87.651 -3.835 3.210 2.323 0.269 H4 8N5 18 8N5 H6 H6 H 0 1 N N N 91.263 86.796 -2.120 -1.474 2.592 -0.362 H6 8N5 19 8N5 H7 H7 H 0 1 N N N 93.612 86.300 -1.598 -3.902 2.227 -0.481 H7 8N5 20 8N5 H8 H8 H 0 1 N N N 95.250 86.044 -3.407 -4.819 -0.038 -0.165 H8 8N5 21 8N5 H5 H5 H 0 1 N N N 89.088 86.256 -3.280 0.721 2.830 0.383 H5 8N5 22 # 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 8N5 S C6 SING N N 1 8N5 S C7 SING N N 2 8N5 C6 C4 SING N N 3 8N5 O C9 DOUB N N 4 8N5 C7 C9 SING N N 5 8N5 C7 C8 DOUB N N 6 8N5 C9 N1 SING N N 7 8N5 C4 C5 DOUB Y N 8 8N5 C4 C3 SING Y N 9 8N5 C5 C SING Y N 10 8N5 C8 C3 SING N N 11 8N5 C8 N SING N N 12 8N5 N1 N SING N N 13 8N5 C3 C2 DOUB Y N 14 8N5 C C1 DOUB Y N 15 8N5 C2 C1 SING Y N 16 8N5 C5 H1 SING N N 17 8N5 C6 H2 SING N N 18 8N5 C6 H3 SING N N 19 8N5 N1 H4 SING N N 20 8N5 C2 H6 SING N N 21 8N5 C1 H7 SING N N 22 8N5 C H8 SING N N 23 8N5 N H5 SING N N 24 # 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 8N5 InChI InChI 1.03 "InChI=1S/C10H8N2OS/c13-10-9-8(11-12-10)7-4-2-1-3-6(7)5-14-9/h1-4H,5H2,(H2,11,12,13)" 8N5 InChIKey InChI 1.03 BFCDYINZMSUEHZ-UHFFFAOYSA-N 8N5 SMILES_CANONICAL CACTVS 3.385 O=C1NNC2=C1SCc3ccccc23 8N5 SMILES CACTVS 3.385 O=C1NNC2=C1SCc3ccccc23 8N5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CSC3=C2NNC3=O" 8N5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CSC3=C2NNC3=O" # 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 8N5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8N5 "Create component" 2017-02-13 EBI 8N5 "Initial release" 2018-02-28 RCSB #