data_Q7A
#

_chem_comp.id                                   Q7A
_chem_comp.name                                 "5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 Cl 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                       232.644
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q7A
_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       6UGP
_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
Q7A  O11   O1   O   0  1  N  N  N  17.415  -0.616  14.941  -1.066  -3.089  -0.000  O11   Q7A   1  
Q7A  O12   O2   O   0  1  N  N  N  15.618   1.303  18.045  -2.467   0.938   1.244  O12   Q7A   2  
Q7A  O13   O3   O   0  1  N  N  N  13.480   1.286  16.879  -2.467   0.937  -1.244  O13   Q7A   3  
Q7A  C01   C1   C   0  1  Y  N  N  15.165   5.119  15.918   1.504   2.606  -0.001  C01   Q7A   4  
Q7A  C02   C2   C   0  1  Y  N  N  16.231   5.193  15.018   2.437   1.585  -0.000  C02   Q7A   5  
Q7A  C03   C3   C   0  1  Y  N  N  17.011   4.083  14.808   2.040   0.262   0.000  C03   Q7A   6  
Q7A  C04   C4   C   0  1  Y  N  N  16.523   2.873  15.285   0.685  -0.056   0.000  C04   Q7A   7  
Q7A  C05   C5   C   0  1  Y  N  N  15.399   2.744  16.054  -0.238   0.992  -0.000  C05   Q7A   8  
Q7A  C06   C6   C   0  1  Y  N  N  14.696   3.878  16.342   0.150   2.302  -0.001  C06   Q7A   9  
Q7A  C08   C7   C   0  1  N  N  N  16.804   0.267  15.323  -0.972  -1.876  -0.000  C08   Q7A  10  
Q7A  N07   N1   N   0  1  N  N  N  17.336   1.629  14.901   0.252  -1.374   0.000  N07   Q7A  11  
Q7A  N09   N2   N   0  1  N  N  N  15.596   0.064  16.104  -2.129  -1.174   0.001  N09   Q7A  12  
Q7A  S10   S1   S   0  1  N  N  N  14.919   1.343  16.738  -1.941   0.495   0.000  S10   Q7A  13  
Q7A  CL14  CL1  CL  0  0  N  N  N  18.537   4.140  13.865   3.229  -1.003   0.000  CL14  Q7A  14  
Q7A  H011  H1   H   0  0  N  N  N  14.705   6.024  16.285   1.829   3.636   0.004  H011  Q7A  15  
Q7A  H021  H2   H   0  0  N  N  N  16.439   6.114  14.493   3.490   1.825  -0.001  H021  Q7A  16  
Q7A  H061  H3   H   0  0  N  N  N  13.774   3.813  16.900  -0.588   3.090   0.004  H061  Q7A  17  
Q7A  H071  H4   H   0  0  N  N  N  18.191   1.711  14.388   0.963  -2.034   0.000  H071  Q7A  18  
Q7A  H1    H5   H   0  1  N  N  N  15.209  -0.849  16.235  -3.000  -1.602   0.001  H1    Q7A  19  
#   #
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
Q7A  CL14  C03   SING  N  N   1  
Q7A  C03   C02   DOUB  Y  N   2  
Q7A  C03   C04   SING  Y  N   3  
Q7A  N07   C04   SING  N  N   4  
Q7A  N07   C08   SING  N  N   5  
Q7A  O11   C08   DOUB  N  N   6  
Q7A  C02   C01   SING  Y  N   7  
Q7A  C04   C05   DOUB  Y  N   8  
Q7A  C08   N09   SING  N  N   9  
Q7A  C01   C06   DOUB  Y  N  10  
Q7A  C05   C06   SING  Y  N  11  
Q7A  C05   S10   SING  N  N  12  
Q7A  N09   S10   SING  N  N  13  
Q7A  S10   O13   DOUB  N  N  14  
Q7A  S10   O12   DOUB  N  N  15  
Q7A  C01   H011  SING  N  N  16  
Q7A  C02   H021  SING  N  N  17  
Q7A  C06   H061  SING  N  N  18  
Q7A  N07   H071  SING  N  N  19  
Q7A  N09   H1    SING  N  N  20  
#   #
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
Q7A  SMILES            ACDLabs               12.01  "O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2"  
Q7A  InChI             InChI                 1.03   "InChI=1S/C7H5ClN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11)"  
Q7A  InChIKey          InChI                 1.03   LHWAXFMPTHUVQY-UHFFFAOYSA-N  
Q7A  SMILES_CANONICAL  CACTVS                3.385  "Clc1cccc2c1NC(=O)N[S]2(=O)=O"  
Q7A  SMILES            CACTVS                3.385  "Clc1cccc2c1NC(=O)N[S]2(=O)=O"  
Q7A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)Cl)NC(=O)NS2(=O)=O"  
Q7A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)Cl)NC(=O)NS2(=O)=O"  
#   #
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
Q7A  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione"  
Q7A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-chloranyl-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
Q7A  "Create component"  2019-09-27  RCSB  
Q7A  "Initial release"   2019-12-18  RCSB  
##
