data_P9E
#

_chem_comp.id                                   P9E
_chem_comp.name                                 "2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H6 N2 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-18
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       230.264
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P9E
_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       6YQT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
P9E  C1  C1  C  0  1  Y  N  N  -5.570   2.458  16.136  -1.357  -0.212   0.055  C1  P9E   1  
P9E  C2  C2  C  0  1  Y  N  N  -4.257   2.667  15.732  -0.361   0.745   0.063  C2  P9E   2  
P9E  C3  C3  C  0  1  Y  N  N  -3.963   3.897  15.157   0.970   0.357   0.031  C3  P9E   3  
P9E  C4  C4  C  0  1  Y  N  N  -4.957   4.843  15.006   1.300  -0.998  -0.010  C4  P9E   4  
P9E  C5  C5  C  0  1  Y  N  N  -6.270   4.658  15.389   0.294  -1.951  -0.018  C5  P9E   5  
P9E  C6  C6  C  0  1  Y  N  N  -6.554   3.432  15.965  -1.029  -1.557   0.021  C6  P9E   6  
P9E  C7  C7  C  0  1  N  N  N  -3.076   5.648  14.252   3.171   0.158  -0.011  C7  P9E   7  
P9E  N1  N1  N  0  1  N  N  N  -2.769   4.444  14.656   2.172   1.061   0.029  N1  P9E   8  
P9E  S1  S1  S  0  1  N  N  N  -2.070   6.846  13.572   4.842   0.531  -0.029  S1  P9E   9  
P9E  O1  O1  O  0  1  N  N  N  -4.393   5.967  14.426   2.653  -1.081  -0.035  O1  P9E  10  
P9E  S2  S2  S  0  1  N  N  N  -6.013   0.936  16.908  -3.048   0.279   0.097  S2  P9E  11  
P9E  O2  O2  O  0  1  N  N  N  -7.442   0.843  16.802  -3.773  -0.823   0.625  O2  P9E  12  
P9E  O3  O3  O  0  1  N  N  N  -5.447   0.962  18.226  -3.075   1.577   0.675  O3  P9E  13  
P9E  N2  N2  N  0  1  N  N  N  -5.385  -0.321  16.101  -3.546   0.457  -1.473  N2  P9E  14  
P9E  H1  H1  H  0  1  N  N  N  -3.500   1.908  15.859  -0.618   1.794   0.094  H1  P9E  15  
P9E  H2  H2  H  0  1  N  N  N  -7.024   5.418  15.249   0.544  -3.001  -0.049  H2  P9E  16  
P9E  H3  H3  H  0  1  N  N  N  -7.563   3.224  16.290  -1.812  -2.300   0.015  H3  P9E  17  
P9E  H4  H4  H  0  1  N  N  N  -1.872   4.004  14.617   2.272   2.026   0.052  H4  P9E  18  
P9E  H5  H5  H  0  1  N  N  N  -5.647  -1.173  16.554  -2.925   0.292  -2.200  H5  P9E  19  
P9E  H6  H6  H  0  1  N  N  N  -5.732  -0.322  15.163  -4.457   0.726  -1.665  H6  P9E  20  
#   #
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
P9E  S1  C7  DOUB  N  N   1  
P9E  C7  O1  SING  N  N   2  
P9E  C7  N1  SING  N  N   3  
P9E  O1  C4  SING  N  N   4  
P9E  N1  C3  SING  N  N   5  
P9E  C4  C3  DOUB  Y  N   6  
P9E  C4  C5  SING  Y  N   7  
P9E  C3  C2  SING  Y  N   8  
P9E  C5  C6  DOUB  Y  N   9  
P9E  C2  C1  DOUB  Y  N  10  
P9E  C6  C1  SING  Y  N  11  
P9E  N2  S2  SING  N  N  12  
P9E  C1  S2  SING  N  N  13  
P9E  O2  S2  DOUB  N  N  14  
P9E  S2  O3  DOUB  N  N  15  
P9E  C2  H1  SING  N  N  16  
P9E  C5  H2  SING  N  N  17  
P9E  C6  H3  SING  N  N  18  
P9E  N1  H4  SING  N  N  19  
P9E  N2  H5  SING  N  N  20  
P9E  N2  H6  SING  N  N  21  
#   #
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
P9E  InChI             InChI                 1.03   "InChI=1S/C7H6N2O3S2/c8-14(10,11)4-1-2-6-5(3-4)9-7(13)12-6/h1-3H,(H,9,13)(H2,8,10,11)"  
P9E  InChIKey          InChI                 1.03   SCMGHROIQYCXRC-UHFFFAOYSA-N  
P9E  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc2OC(=S)Nc2c1"  
P9E  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc2OC(=S)Nc2c1"  
P9E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1S(=O)(=O)N)NC(=S)O2"  
P9E  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1S(=O)(=O)N)NC(=S)O2"  
#
_pdbx_chem_comp_identifier.comp_id          P9E
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P9E  "Create component"  2020-04-18  PDBE  
P9E  "Initial release"   2020-07-01  RCSB  
##
