data_Q77
#

_chem_comp.id                                   Q77
_chem_comp.name                                 "5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 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                    2019-09-27
_chem_comp.pdbx_modified_date                   2019-12-13
_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                       226.252
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q77
_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       6UGN
_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
Q77  C14   C1   C  0  1  N  N  N  15.326   6.658  15.990   4.016   1.421  -0.002  C14   Q77   1  
Q77  C15   C2   C  0  1  N  N  N  18.692   3.912  13.602   1.696  -3.014   0.000  C15   Q77   2  
Q77  C01   C3   C  0  1  Y  N  N  15.848   5.271  15.648   2.738   0.622  -0.001  C01   Q77   3  
Q77  C02   C4   C  0  1  Y  N  N  16.946   5.234  14.822   2.784  -0.760  -0.000  C02   Q77   4  
Q77  C03   C5   C  0  1  Y  N  N  17.497   4.022  14.547   1.624  -1.509   0.000  C03   Q77   5  
Q77  C04   C6   C  0  1  Y  N  N  16.882   2.881  15.071   0.388  -0.871   0.000  C04   Q77   6  
Q77  C05   C7   C  0  1  Y  N  N  15.802   2.855  15.920   0.366   0.526  -0.000  C05   Q77   7  
Q77  C06   C8   C  0  1  Y  N  N  15.247   4.117  16.187   1.511   1.270   0.005  C06   Q77   8  
Q77  C08   C9   C  0  1  N  N  N  16.976   0.279  15.091  -2.054  -1.181  -0.000  C08   Q77   9  
Q77  N07   N1   N  0  1  N  N  N  17.578   1.580  14.641  -0.796  -1.593   0.000  N07   Q77  10  
Q77  N09   N2   N  0  1  N  N  N  15.798   0.198  15.910  -2.479   0.105   0.000  N09   Q77  11  
Q77  O11   O1   O  0  1  N  N  N  17.486  -0.633  14.623  -2.912  -2.042  -0.000  O11   Q77  12  
Q77  O12   O2   O  0  1  N  N  N  13.764   1.479  16.629  -1.365   1.930  -1.245  O12   Q77  13  
Q77  O13   O3   O  0  1  N  N  N  15.808   1.391  17.961  -1.365   1.931   1.244  O13   Q77  14  
Q77  S10   S1   S  0  1  N  N  N  15.223   1.490  16.637  -1.253   1.253  -0.000  S10   Q77  15  
Q77  H141  H1   H  0  0  N  N  N  14.567   6.957  15.252   4.327   1.610   1.026  H141  Q77  16  
Q77  H143  H2   H  0  0  N  N  N  14.876   6.643  16.994   4.794   0.861  -0.520  H143  Q77  17  
Q77  H142  H3   H  0  0  N  N  N  16.158   7.377  15.972   3.850   2.370  -0.512  H142  Q77  18  
Q77  H153  H4   H  0  0  N  N  N  19.625   3.955  14.183   1.714  -3.377   1.028  H153  Q77  19  
Q77  H152  H5   H  0  0  N  N  N  18.642   2.957  13.058   0.825  -3.420  -0.513  H152  Q77  20  
Q77  H151  H6   H  0  0  N  N  N  18.669   4.745  12.884   2.602  -3.334  -0.514  H151  Q77  21  
Q77  H021  H7   H  0  0  N  N  N  17.359   6.140  14.404   3.741  -1.262  -0.000  H021  Q77  22  
Q77  H061  H8   H  0  0  N  N  N  14.364   4.202  16.803   1.462   2.349   0.009  H061  Q77  23  
Q77  H071  H9   H  0  0  N  N  N  18.405   1.599  14.080  -0.684  -2.556  -0.000  H071  Q77  24  
Q77  H1    H10  H  0  1  N  N  N  15.335  -0.681  16.024  -3.419   0.344  -0.001  H1    Q77  25  
#   #
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
Q77  C15  C03   SING  N  N   1  
Q77  C03  C02   DOUB  Y  N   2  
Q77  C03  C04   SING  Y  N   3  
Q77  O11  C08   DOUB  N  N   4  
Q77  N07  C04   SING  N  N   5  
Q77  N07  C08   SING  N  N   6  
Q77  C02  C01   SING  Y  N   7  
Q77  C04  C05   DOUB  Y  N   8  
Q77  C08  N09   SING  N  N   9  
Q77  C01  C14   SING  N  N  10  
Q77  C01  C06   DOUB  Y  N  11  
Q77  N09  S10   SING  N  N  12  
Q77  C05  C06   SING  Y  N  13  
Q77  C05  S10   SING  N  N  14  
Q77  O12  S10   DOUB  N  N  15  
Q77  S10  O13   DOUB  N  N  16  
Q77  C14  H141  SING  N  N  17  
Q77  C14  H143  SING  N  N  18  
Q77  C14  H142  SING  N  N  19  
Q77  C15  H153  SING  N  N  20  
Q77  C15  H152  SING  N  N  21  
Q77  C15  H151  SING  N  N  22  
Q77  C02  H021  SING  N  N  23  
Q77  C06  H061  SING  N  N  24  
Q77  N07  H071  SING  N  N  25  
Q77  N09  H1    SING  N  N  26  
#   #
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
Q77  SMILES            ACDLabs               12.01  "Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O"  
Q77  InChI             InChI                 1.03   "InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)"  
Q77  InChIKey          InChI                 1.03   OLDBDPLNTRFOOO-UHFFFAOYSA-N  
Q77  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1"  
Q77  SMILES            CACTVS                3.385  "Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1"  
Q77  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C"  
Q77  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C"  
#   #
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
Q77  "SYSTEMATIC NAME"  ACDLabs               12.01  "5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione"  
Q77  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5,7-dimethyl-1,1-bis(oxidanylidene)-4~{H}-1$l^{6},2,4-benzothiadiazin-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
Q77  "Create component"  2019-09-27  RCSB  
Q77  "Initial release"   2019-12-18  RCSB  
##
