data_Q0Y
#

_chem_comp.id                                   Q0Y
_chem_comp.name                                 "5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 Br Cl N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-03
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       392.653
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q0Y
_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       6U6W
_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
Q0Y  C05  C1   C   0  1  Y  N  N   6.223  -0.601   9.368   1.305  -0.477   0.684  C05   Q0Y   1  
Q0Y  C13  C2   C   0  1  Y  N  N   6.815  -1.645   8.664   2.442  -0.308  -0.085  C13   Q0Y   2  
Q0Y  C16  C3   C   0  1  Y  N  N   0.838   0.659   7.736  -2.835   2.972  -0.564  C16   Q0Y   3  
Q0Y  C15  C4   C   0  1  Y  N  N   7.484  -1.431   7.455   2.595  -1.020  -1.262  C15   Q0Y   4  
Q0Y  C21  C5   C   0  1  N  N  N   7.628   2.446   5.901  -0.273  -3.639  -2.525  C21   Q0Y   5  
Q0Y  C11  C6   C   0  1  Y  N  N   7.582  -0.146   6.942   1.613  -1.901  -1.670  C11   Q0Y   6  
Q0Y  C02  C7   C   0  1  Y  N  N   6.313   0.675   8.816   0.323  -1.362   0.282  C02   Q0Y   7  
Q0Y  C04  C8   C   0  1  Y  N  N   3.197   1.965   8.342  -2.555   0.284   0.049  C04   Q0Y   8  
Q0Y  C12  C9   C   0  1  Y  N  N   1.763   0.840   6.722  -3.957   2.204  -0.310  C12   Q0Y   9  
Q0Y  C08  C10  C   0  1  Y  N  N   2.257   1.783   9.335  -1.433   1.061  -0.200  C08   Q0Y  10  
Q0Y  C09  C11  C   0  1  Y  N  N   6.990   0.898   7.631   0.472  -2.072  -0.900  C09   Q0Y  11  
Q0Y  C10  C12  C   0  1  Y  N  N   2.943   1.502   7.063  -3.822   0.860  -0.004  C10   Q0Y  12  
Q0Y  C14  C13  C   0  1  Y  N  N   1.085   1.113   9.014  -1.576   2.401  -0.512  C14   Q0Y  13  
Q0Y  N03  N1   N   0  1  N  N  N   4.447   2.678   8.646  -2.413  -1.072   0.364  N03   Q0Y  14  
Q0Y  O06  O1   O   0  1  N  N  N   4.925   1.441  10.915  -1.280  -2.984   1.439  O06   Q0Y  15  
Q0Y  O07  O2   O   0  1  N  N  N   6.584   3.055  10.060  -1.008  -0.674   2.354  O07   Q0Y  16  
Q0Y  O19  O3   O   0  1  N  N  N   3.898   1.675   6.086  -4.925   0.104   0.245  O19   Q0Y  17  
Q0Y  O20  O4   O   0  1  N  N  N   7.057   2.220   7.200  -0.496  -2.938  -1.300  O20   Q0Y  18  
Q0Y  S01  S1   S   0  1  N  N  N   5.552   2.047   9.745  -1.122  -1.582   1.267  S01   Q0Y  19  
Q0Y  BR1  BR1  BR  0  0  N  N  N   6.666  -3.408   9.395   3.789   0.897   0.472  BR18  Q0Y  20  
Q0Y  CL1  CL1  CL  0  0  N  N  N  -0.110   0.865  10.286  -0.172   3.369  -0.838  CL17  Q0Y  21  
Q0Y  H1   H1   H   0  1  N  N  N   5.714  -0.773  10.305   1.188   0.079   1.602  H1    Q0Y  22  
Q0Y  H2   H2   H   0  1  N  N  N  -0.092   0.154   7.522  -2.943   4.018  -0.808  H2    Q0Y  23  
Q0Y  H3   H3   H   0  1  N  N  N   7.922  -2.262   6.923   3.484  -0.886  -1.862  H3    Q0Y  24  
Q0Y  H4   H4   H   0  1  N  N  N   7.623   3.524   5.680  -0.166  -2.923  -3.339  H4    Q0Y  25  
Q0Y  H5   H5   H   0  1  N  N  N   8.663   2.073   5.886   0.637  -4.234  -2.442  H5    Q0Y  26  
Q0Y  H6   H6   H   0  1  N  N  N   7.035   1.914   5.142  -1.119  -4.295  -2.727  H6    Q0Y  27  
Q0Y  H7   H7   H   0  1  N  N  N   8.112   0.037   6.019   1.733  -2.456  -2.589  H7    Q0Y  28  
Q0Y  H8   H8   H   0  1  N  N  N   1.581   0.487   5.718  -4.939   2.652  -0.352  H8    Q0Y  29  
Q0Y  H9   H9   H   0  1  N  N  N   2.429   2.152  10.335  -0.448   0.620  -0.151  H9    Q0Y  30  
Q0Y  H10  H10  H   0  1  N  N  N   4.934   2.782   7.779  -3.071  -1.713   0.054  H10   Q0Y  31  
Q0Y  H11  H11  H   0  1  N  N  N   4.644   2.137   6.450  -5.300  -0.316  -0.541  H11   Q0Y  32  
#   #
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
Q0Y  C21  O20  SING  N  N   1  
Q0Y  O19  C10  SING  N  N   2  
Q0Y  C12  C10  DOUB  Y  N   3  
Q0Y  C12  C16  SING  Y  N   4  
Q0Y  C11  C15  DOUB  Y  N   5  
Q0Y  C11  C09  SING  Y  N   6  
Q0Y  C10  C04  SING  Y  N   7  
Q0Y  O20  C09  SING  N  N   8  
Q0Y  C15  C13  SING  Y  N   9  
Q0Y  C09  C02  DOUB  Y  N  10  
Q0Y  C16  C14  DOUB  Y  N  11  
Q0Y  C04  N03  SING  N  N  12  
Q0Y  C04  C08  DOUB  Y  N  13  
Q0Y  N03  S01  SING  N  N  14  
Q0Y  C13  C05  DOUB  Y  N  15  
Q0Y  C13  BR1  SING  N  N  16  
Q0Y  C02  C05  SING  Y  N  17  
Q0Y  C02  S01  SING  N  N  18  
Q0Y  C14  C08  SING  Y  N  19  
Q0Y  C14  CL1  SING  N  N  20  
Q0Y  S01  O07  DOUB  N  N  21  
Q0Y  S01  O06  DOUB  N  N  22  
Q0Y  C05  H1   SING  N  N  23  
Q0Y  C16  H2   SING  N  N  24  
Q0Y  C15  H3   SING  N  N  25  
Q0Y  C21  H4   SING  N  N  26  
Q0Y  C21  H5   SING  N  N  27  
Q0Y  C21  H6   SING  N  N  28  
Q0Y  C11  H7   SING  N  N  29  
Q0Y  C12  H8   SING  N  N  30  
Q0Y  C08  H9   SING  N  N  31  
Q0Y  N03  H10  SING  N  N  32  
Q0Y  O19  H11  SING  N  N  33  
#   #
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
Q0Y  SMILES            ACDLabs               12.01  "c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC"  
Q0Y  InChI             InChI                 1.03   "InChI=1S/C13H11BrClNO4S/c1-20-12-5-2-8(14)6-13(12)21(18,19)16-10-7-9(15)3-4-11(10)17/h2-7,16-17H,1H3"  
Q0Y  InChIKey          InChI                 1.03   UQWYDZCIYINORK-UHFFFAOYSA-N  
Q0Y  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O"  
Q0Y  SMILES            CACTVS                3.385  "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O"  
Q0Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br"  
Q0Y  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br"  
#   #
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
Q0Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide"  
Q0Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-bromanyl-~{N}-(5-chloranyl-2-oxidanyl-phenyl)-2-methoxy-benzenesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q0Y  "Create component"  2019-09-03  RCSB  
Q0Y  "Initial release"   2019-12-04  RCSB  
##
