data_JGV # _chem_comp.id JGV _chem_comp.name "(2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 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 2018-09-10 _chem_comp.pdbx_modified_date 2018-10-05 _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 251.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JGV _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 5QE1 _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 JGV C10 C1 C 0 1 N N N 41.904 -13.201 -21.252 3.848 0.800 -0.359 C10 JGV 1 JGV C13 C2 C 0 1 N N N 44.375 -12.925 -20.376 3.094 -1.682 0.937 C13 JGV 2 JGV C01 C3 C 0 1 Y N N 44.375 -15.915 -23.571 -0.265 -0.601 -1.291 C01 JGV 3 JGV C02 C4 C 0 1 Y N N 45.242 -16.433 -24.444 -1.545 -1.113 -1.244 C02 JGV 4 JGV C03 C5 C 0 1 Y N N 44.886 -16.483 -25.744 -2.496 -0.525 -0.431 C03 JGV 5 JGV C04 C6 C 0 1 Y N N 43.678 -16.027 -26.109 -2.209 0.592 0.363 C04 JGV 6 JGV C05 C7 C 0 1 Y N N 42.860 -15.533 -25.243 -0.911 1.103 0.307 C05 JGV 7 JGV C06 C8 C 0 1 Y N N 43.213 -15.483 -23.900 0.051 0.513 -0.510 C06 JGV 8 JGV C07 C9 C 0 1 N N N 42.366 -14.889 -23.069 1.416 1.071 -0.551 C07 JGV 9 JGV O08 O1 O 0 1 N N N 41.189 -15.106 -23.283 1.581 2.264 -0.715 O08 JGV 10 JGV N09 N1 N 0 1 N N N 42.765 -13.925 -22.147 2.481 0.257 -0.405 N09 JGV 11 JGV C11 C10 C 0 1 N N N 42.435 -11.801 -20.817 4.557 0.220 0.870 C11 JGV 12 JGV O12 O2 O 0 1 N N N 43.510 -11.877 -20.029 4.439 -1.204 0.854 O12 JGV 13 JGV C14 C11 C 0 1 N N N 44.171 -13.500 -21.831 2.310 -1.200 -0.289 C14 JGV 14 JGV N15 N2 N 0 1 N N N 43.488 -16.168 -27.490 -3.274 1.064 1.123 N15 JGV 15 JGV N16 N3 N 0 1 N N N 44.399 -16.653 -28.067 -4.472 0.427 1.040 N16 JGV 16 JGV S17 S1 S 0 1 N N N 45.663 -17.055 -27.041 -4.201 -0.896 -0.118 S17 JGV 17 JGV H102 H1 H 0 0 N N N 40.935 -13.058 -21.752 4.387 0.513 -1.262 H102 JGV 18 JGV H101 H2 H 0 0 N N N 41.764 -13.809 -20.346 3.809 1.886 -0.283 H101 JGV 19 JGV H131 H3 H 0 0 N N N 45.408 -12.556 -20.296 3.095 -2.771 0.963 H131 JGV 20 JGV H132 H4 H 0 0 N N N 44.222 -13.746 -19.660 2.626 -1.296 1.843 H132 JGV 21 JGV H011 H5 H 0 0 N N N 44.667 -15.857 -22.533 0.484 -1.059 -1.920 H011 JGV 22 JGV H021 H6 H 0 0 N N N 46.203 -16.802 -24.118 -1.804 -1.974 -1.842 H021 JGV 23 JGV H051 H7 H 0 0 N N N 41.899 -15.158 -25.562 -0.650 1.964 0.904 H051 JGV 24 JGV H111 H8 H 0 0 N N N 42.700 -11.230 -21.719 5.610 0.499 0.848 H111 JGV 25 JGV H112 H9 H 0 0 N N N 41.636 -11.276 -20.272 4.094 0.613 1.776 H112 JGV 26 JGV H142 H10 H 0 0 N N N 44.464 -12.722 -22.551 2.695 -1.687 -1.185 H142 JGV 27 JGV H141 H11 H 0 0 N N N 44.828 -14.374 -21.949 1.254 -1.437 -0.166 H141 JGV 28 JGV H1 H12 H 0 1 N N N 44.083 -17.482 -28.528 -4.753 0.068 1.940 H1 JGV 29 JGV H2 H13 H 0 1 N N N 42.684 -16.744 -27.637 -3.164 1.835 1.702 H2 JGV 30 # 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 JGV C10 N09 SING N N 1 JGV C10 C11 SING N N 2 JGV C13 O12 SING N N 3 JGV C13 C14 SING N N 4 JGV C01 C02 DOUB Y N 5 JGV C01 C06 SING Y N 6 JGV C02 C03 SING Y N 7 JGV C03 C04 DOUB Y N 8 JGV C03 S17 SING N N 9 JGV C04 C05 SING Y N 10 JGV C04 N15 SING N N 11 JGV C05 C06 DOUB Y N 12 JGV C06 C07 SING N N 13 JGV C07 O08 DOUB N N 14 JGV C07 N09 SING N N 15 JGV N09 C14 SING N N 16 JGV C11 O12 SING N N 17 JGV N15 N16 SING N N 18 JGV N16 S17 SING N N 19 JGV C10 H102 SING N N 20 JGV C10 H101 SING N N 21 JGV C13 H131 SING N N 22 JGV C13 H132 SING N N 23 JGV C01 H011 SING N N 24 JGV C02 H021 SING N N 25 JGV C05 H051 SING N N 26 JGV C11 H111 SING N N 27 JGV C11 H112 SING N N 28 JGV C14 H142 SING N N 29 JGV C14 H141 SING N N 30 JGV N16 H1 SING N N 31 JGV N15 H2 SING N N 32 # 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 JGV SMILES ACDLabs 12.01 "C3N(C(c1ccc2c(c1)NNS2)=O)CCOC3" JGV InChI InChI 1.03 "InChI=1S/C11H13N3O2S/c15-11(14-3-5-16-6-4-14)8-1-2-10-9(7-8)12-13-17-10/h1-2,7,12-13H,3-6H2" JGV InChIKey InChI 1.03 GVBDJDHROSBCGM-UHFFFAOYSA-N JGV SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCOCC1)c2ccc3SNNc3c2" JGV SMILES CACTVS 3.385 "O=C(N1CCOCC1)c2ccc3SNNc3c2" JGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)N3CCOCC3)NNS2" JGV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)N3CCOCC3)NNS2" # 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 JGV "SYSTEMATIC NAME" ACDLabs 12.01 "(2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone" JGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,3-dihydro-1,2,3-benzothiadiazol-5-yl(morpholin-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 JGV "Create component" 2018-09-10 RCSB JGV "Initial release" 2018-10-10 RCSB #