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 
# 
