data_S0V # _chem_comp.id S0V _chem_comp.name "morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 199.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0V _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 5R5A _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 S0V N1 N1 N 0 1 Y N N 8.484 24.990 2.645 1.374 0.875 -0.377 N1 S0V 1 S0V N3 N2 N 0 1 N N N 9.336 21.616 1.806 -1.241 -0.375 -0.329 N3 S0V 2 S0V C4 C1 C 0 1 N N N 8.932 20.208 1.928 -2.532 -1.052 -0.533 C4 S0V 3 S0V C5 C2 C 0 1 N N N 8.681 19.623 0.564 -3.571 -0.396 0.384 C5 S0V 4 S0V C6 C3 C 0 1 N N N 10.131 21.133 -0.459 -2.315 1.642 0.518 C6 S0V 5 S0V C7 C4 C 0 1 N N N 10.430 21.825 0.846 -1.213 1.095 -0.396 C7 S0V 6 S0V C1 C5 C 0 1 Y N N 10.571 24.209 2.797 2.365 -1.000 0.347 C1 S0V 7 S0V C2 C6 C 0 1 Y N N 9.263 23.875 2.649 1.187 -0.397 -0.043 C2 S0V 8 S0V C3 C7 C 0 1 N N N 8.744 22.571 2.583 -0.119 -1.080 -0.084 C3 S0V 9 S0V N2 N3 N 0 1 Y N N 9.131 26.130 2.901 2.553 1.352 -0.300 N2 S0V 10 S0V O1 O1 O 0 1 N N N 7.775 22.312 3.291 -0.184 -2.280 0.104 O1 S0V 11 S0V O2 O2 O 0 1 N N N 9.818 19.756 -0.280 -3.556 1.018 0.176 O2 S0V 12 S0V S1 S1 S 0 1 Y N N 10.792 25.873 2.896 3.541 0.248 0.201 S1 S0V 13 S0V H1 H1 H 0 1 N N N 8.011 20.144 2.527 -2.841 -0.947 -1.573 H1 S0V 14 S0V H2 H2 H 0 1 N N N 9.733 19.641 2.425 -2.436 -2.108 -0.283 H2 S0V 15 S0V H3 H3 H 0 1 N N N 7.831 20.146 0.102 -4.561 -0.788 0.150 H3 S0V 16 S0V H4 H4 H 0 1 N N N 8.440 18.555 0.672 -3.329 -0.615 1.424 H4 S0V 17 S0V H5 H5 H 0 1 N N N 11.012 21.214 -1.112 -2.076 1.429 1.560 H5 S0V 18 S0V H6 H6 H 0 1 N N N 9.274 21.632 -0.936 -2.397 2.719 0.375 H6 S0V 19 S0V H7 H7 H 0 1 N N N 11.362 21.418 1.266 -0.241 1.454 -0.055 H7 S0V 20 S0V H8 H8 H 0 1 N N N 10.550 22.903 0.664 -1.388 1.425 -1.420 H8 S0V 21 S0V H9 H9 H 0 1 N N N 11.375 23.490 2.845 2.514 -2.020 0.671 H9 S0V 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 S0V C6 O2 SING N N 1 S0V C6 C7 SING N N 2 S0V O2 C5 SING N N 3 S0V C5 C4 SING N N 4 S0V C7 N3 SING N N 5 S0V N3 C4 SING N N 6 S0V N3 C3 SING N N 7 S0V C3 C2 SING N N 8 S0V C3 O1 DOUB N N 9 S0V N1 C2 SING Y N 10 S0V N1 N2 DOUB Y N 11 S0V C2 C1 DOUB Y N 12 S0V C1 S1 SING Y N 13 S0V S1 N2 SING Y N 14 S0V C4 H1 SING N N 15 S0V C4 H2 SING N N 16 S0V C5 H3 SING N N 17 S0V C5 H4 SING N N 18 S0V C6 H5 SING N N 19 S0V C6 H6 SING N N 20 S0V C7 H7 SING N N 21 S0V C7 H8 SING N N 22 S0V C1 H9 SING N N 23 # # 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 S0V InChI InChI 1.03 "InChI=1S/C7H9N3O2S/c11-7(6-5-13-9-8-6)10-1-3-12-4-2-10/h5H,1-4H2" S0V InChIKey InChI 1.03 BPUDGPLMUNVDOA-UHFFFAOYSA-N S0V SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCOCC1)c2csnn2" S0V SMILES CACTVS 3.385 "O=C(N1CCOCC1)c2csnn2" S0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nns1)C(=O)N2CCOCC2" S0V SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nns1)C(=O)N2CCOCC2" # _pdbx_chem_comp_identifier.comp_id S0V _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0V "Create component" 2020-03-03 RCSB S0V "Initial release" 2020-07-01 RCSB ##