data_JN1 # _chem_comp.id JN1 _chem_comp.name "(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _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 238.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JN1 _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 5QFD _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 JN1 C10 C1 C 0 1 Y N N -35.138 7.670 20.474 3.118 1.751 -0.200 C10 JN1 1 JN1 C13 C2 C 0 1 Y N N -33.152 9.459 19.534 1.260 -0.267 -0.092 C13 JN1 2 JN1 O01 O1 O 0 1 N N N -34.765 13.494 20.913 -3.300 1.528 -1.109 O01 JN1 3 JN1 C02 C3 C 0 1 N N N -34.447 12.827 19.891 -2.418 0.987 -0.476 C02 JN1 4 JN1 C03 C4 C 0 1 N N N -33.012 12.881 19.356 -2.499 -0.506 -0.188 C03 JN1 5 JN1 N04 N1 N 0 1 N N S -32.852 11.667 18.529 -1.255 -0.730 0.520 N04 JN1 6 JN1 C05 C5 C 0 1 N N N -33.812 11.488 17.497 -1.003 0.087 1.735 C05 JN1 7 JN1 C06 C6 C 0 1 N N R -34.991 10.922 18.362 -0.419 1.337 1.009 C06 JN1 8 JN1 N07 N2 N 0 1 N N N -35.413 12.026 19.257 -1.373 1.706 -0.038 N07 JN1 9 JN1 C08 C7 C 0 1 Y N N -34.536 9.685 19.231 0.915 0.981 0.396 C08 JN1 10 JN1 C09 C8 C 0 1 Y N N -35.496 8.781 19.705 1.872 1.992 0.336 C09 JN1 11 JN1 C11 C9 C 0 1 Y N N -33.800 7.446 20.778 3.442 0.499 -0.689 C11 JN1 12 JN1 C12 C10 C 0 1 Y N N -32.841 8.333 20.311 2.502 -0.514 -0.632 C12 JN1 13 JN1 S14 S1 S 0 1 N N N -31.867 10.443 19.048 0.053 -1.577 -0.033 S14 JN1 14 JN1 O15 O2 O 0 1 N N N -31.094 9.873 18.005 0.446 -2.475 0.996 O15 JN1 15 JN1 O16 O3 O 0 1 N N N -31.139 10.891 20.190 -0.223 -1.965 -1.371 O16 JN1 16 JN1 H101 H1 H 0 0 N N N -35.897 6.989 20.830 3.846 2.548 -0.242 H101 JN1 17 JN1 H031 H2 H 0 0 N N N -32.292 12.877 20.187 -3.355 -0.738 0.445 H031 JN1 18 JN1 H032 H3 H 0 0 N N N -32.863 13.784 18.746 -2.531 -1.082 -1.113 H032 JN1 19 JN1 H051 H4 H 0 0 N N N -33.473 10.768 16.738 -1.926 0.322 2.264 H051 JN1 20 JN1 H052 H5 H 0 0 N N N -34.076 12.438 17.009 -0.269 -0.376 2.395 H052 JN1 21 JN1 H061 H6 H 0 0 N N N -35.818 10.620 17.702 -0.295 2.155 1.718 H061 JN1 22 JN1 H071 H7 H 0 0 N N N -36.386 12.201 19.410 -1.235 2.566 -0.463 H071 JN1 23 JN1 H091 H8 H 0 0 N N N -36.537 8.947 19.471 1.635 2.975 0.715 H091 JN1 24 JN1 H111 H9 H 0 0 N N N -33.510 6.591 21.371 4.419 0.314 -1.112 H111 JN1 25 JN1 H121 H10 H 0 0 N N N -31.806 8.148 20.557 2.745 -1.499 -1.002 H121 JN1 26 # 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 JN1 C05 C06 SING N N 1 JN1 C05 N04 SING N N 2 JN1 O15 S14 DOUB N N 3 JN1 C06 C08 SING N N 4 JN1 C06 N07 SING N N 5 JN1 N04 S14 SING N N 6 JN1 N04 C03 SING N N 7 JN1 S14 C13 SING N N 8 JN1 S14 O16 DOUB N N 9 JN1 C08 C13 DOUB Y N 10 JN1 C08 C09 SING Y N 11 JN1 N07 C02 SING N N 12 JN1 C03 C02 SING N N 13 JN1 C13 C12 SING Y N 14 JN1 C09 C10 DOUB Y N 15 JN1 C02 O01 DOUB N N 16 JN1 C12 C11 DOUB Y N 17 JN1 C10 C11 SING Y N 18 JN1 C10 H101 SING N N 19 JN1 C03 H031 SING N N 20 JN1 C03 H032 SING N N 21 JN1 C05 H051 SING N N 22 JN1 C05 H052 SING N N 23 JN1 C06 H061 SING N N 24 JN1 N07 H071 SING N N 25 JN1 C09 H091 SING N N 26 JN1 C11 H111 SING N N 27 JN1 C12 H121 SING N N 28 # 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 JN1 SMILES ACDLabs 12.01 "c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3" JN1 InChI InChI 1.03 "InChI=1S/C10H10N2O3S/c13-10-6-12-5-8(11-10)7-3-1-2-4-9(7)16(12,14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1" JN1 InChIKey InChI 1.03 OILUHIZMKUPPSN-QMMMGPOBSA-N JN1 SMILES_CANONICAL CACTVS 3.385 "O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O" JN1 SMILES CACTVS 3.385 "O=C1C[N]2C[CH](N1)c3ccccc3[S]2(=O)=O" JN1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3" JN1 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C3CN(S2(=O)=O)CC(=O)N3" # 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 JN1 "SYSTEMATIC NAME" ACDLabs 12.01 "(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione" JN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},9~{S})-8,8-bis(oxidanylidene)-8$l^{6}-thia-9,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-11-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 JN1 "Create component" 2018-09-11 RCSB JN1 "Initial release" 2018-10-10 RCSB #