data_P92
#

_chem_comp.id                                   P92
_chem_comp.name                                 "3~{H}-1,3-benzoxazole-2-thione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 N O S"
_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                       151.186
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P92
_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       6YQU
_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
P92  C1  C1  C  0  1  Y  N  N  -4.170  5.790  13.944  -3.013   0.684   0.000  C1  P92   1  
P92  C2  C2  C  0  1  Y  N  N  -5.424  5.402  14.403  -1.825   1.388  -0.000  C2  P92   2  
P92  C3  C3  C  0  1  Y  N  N  -5.493  4.214  15.117  -0.619   0.705  -0.000  C3  P92   3  
P92  C4  C4  C  0  1  Y  N  N  -4.354  3.466  15.347  -0.607  -0.690  -0.000  C4  P92   4  
P92  C5  C5  C  0  1  Y  N  N  -3.098  3.833  14.903  -1.804  -1.388  -0.000  C5  P92   5  
P92  C6  C6  C  0  1  Y  N  N  -3.035  5.020  14.189  -3.003  -0.700   0.000  C6  P92   6  
P92  C7  C7  C  0  1  N  N  N  -6.071  2.461  16.244   1.479   0.006  -0.000  C7  P92   7  
P92  N1  N1  N  0  1  N  N  N  -6.572  3.539  15.707   0.714   1.115  -0.000  N1  P92   8  
P92  S1  S1  S  0  1  N  N  N  -6.899  1.233  17.093   3.191  -0.013   0.000  S1  P92   9  
P92  O1  O1  O  0  1  N  N  N  -4.717  2.339  16.074   0.691  -1.081  -0.000  O1  P92  10  
P92  H1  H1  H  0  1  N  N  N  -4.074  6.709  13.385  -3.954   1.215   0.005  H1  P92  11  
P92  H2  H2  H  0  1  N  N  N  -6.304  5.998  14.212  -1.835   2.468  -0.000  H2  P92  12  
P92  H3  H3  H  0  1  N  N  N  -2.221  3.234  15.100  -1.801  -2.468   0.000  H3  P92  13  
P92  H4  H4  H  0  1  N  N  N  -2.080  5.357  13.813  -3.935  -1.245   0.001  H4  P92  14  
P92  H5  H5  H  0  1  N  N  N  -7.530  3.826  15.714   1.031   2.032  -0.001  H5  P92  15  
#   #
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
P92  C1  C6  DOUB  Y  N   1  
P92  C1  C2  SING  Y  N   2  
P92  C6  C5  SING  Y  N   3  
P92  C2  C3  DOUB  Y  N   4  
P92  C5  C4  DOUB  Y  N   5  
P92  C3  C4  SING  Y  N   6  
P92  C3  N1  SING  N  N   7  
P92  C4  O1  SING  N  N   8  
P92  N1  C7  SING  N  N   9  
P92  O1  C7  SING  N  N  10  
P92  C7  S1  DOUB  N  N  11  
P92  C1  H1  SING  N  N  12  
P92  C2  H2  SING  N  N  13  
P92  C5  H3  SING  N  N  14  
P92  C6  H4  SING  N  N  15  
P92  N1  H5  SING  N  N  16  
#   #
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
P92  InChI             InChI                 1.03   "InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)"  
P92  InChIKey          InChI                 1.03   FLFWJIBUZQARMD-UHFFFAOYSA-N  
P92  SMILES_CANONICAL  CACTVS                3.385  S=C1Nc2ccccc2O1  
P92  SMILES            CACTVS                3.385  S=C1Nc2ccccc2O1  
P92  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)NC(=S)O2"  
P92  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)NC(=S)O2"  
#
_pdbx_chem_comp_identifier.comp_id          P92
_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       "3~{H}-1,3-benzoxazole-2-thione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P92  "Create component"  2020-04-18  PDBE  
P92  "Initial release"   2020-07-01  RCSB  
##
