data_XLP
#

_chem_comp.id                                   XLP
_chem_comp.name                                 "1,3-benzothiazole-6-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H5 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-18
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       179.196
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XLP
_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       5S8G
_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
XLP  N1  N1  N  0  1  Y  N  N  -20.295  12.382  25.096  -2.549   1.204  -0.000  N1  XLP   1  
XLP  C4  C1  C  0  1  Y  N  N  -21.205  13.308  27.069  -0.932  -0.394   0.000  C4  XLP   2  
XLP  C5  C2  C  0  1  Y  N  N  -22.231  13.533  27.974   0.386  -0.832   0.001  C5  XLP   3  
XLP  C6  C3  C  0  1  Y  N  N  -23.507  13.063  27.704   1.424   0.095   0.000  C6  XLP   4  
XLP  C7  C4  C  0  1  N  N  N  -24.674  13.425  28.597   2.826  -0.363  -0.000  C7  XLP   5  
XLP  C8  C5  C  0  1  Y  N  N  -19.256  12.940  25.640  -3.332   0.191  -0.001  C8  XLP   6  
XLP  C1  C6  C  0  1  Y  N  N  -23.718  12.282  26.552   1.132   1.467   0.000  C1  XLP   7  
XLP  C2  C7  C  0  1  Y  N  N  -22.691  11.975  25.687  -0.155   1.899   0.000  C2  XLP   8  
XLP  C3  C8  C  0  1  Y  N  N  -21.420  12.508  25.944  -1.224   0.977   0.000  C3  XLP   9  
XLP  O1  O1  O  0  1  N  N  N  -24.364  13.910  29.744   3.829   0.537  -0.000  O1  XLP  10  
XLP  O2  O2  O  0  1  N  N  N  -25.825  13.310  28.207   3.076  -1.552  -0.000  O2  XLP  11  
XLP  S1  S1  S  0  1  Y  N  N  -19.530  13.850  27.084  -2.457  -1.275  -0.000  S1  XLP  12  
XLP  H3  H1  H  0  1  N  N  N  -22.036  14.074  28.888   0.604  -1.890   0.001  H3  XLP  13  
XLP  H5  H2  H  0  1  N  N  N  -18.270  12.840  25.211  -4.410   0.255  -0.000  H5  XLP  14  
XLP  H1  H3  H  0  1  N  N  N  -24.711  11.914  26.341   1.938   2.186   0.001  H1  XLP  15  
XLP  H2  H4  H  0  1  N  N  N  -22.861  11.339  24.831  -0.362   2.959   0.001  H2  XLP  16  
XLP  H4  H5  H  0  1  N  N  N  -25.156  14.151  30.211   4.731   0.189  -0.001  H4  XLP  17  
#   #
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
XLP  C1  C2  DOUB  Y  N   1  
XLP  C2  C3  SING  Y  N   2  
XLP  C3  C4  DOUB  Y  N   3  
XLP  C4  C5  SING  Y  N   4  
XLP  C5  C6  DOUB  Y  N   5  
XLP  C6  C7  SING  N  N   6  
XLP  C7  O1  SING  N  N   7  
XLP  C7  O2  DOUB  N  N   8  
XLP  C4  S1  SING  Y  N   9  
XLP  S1  C8  SING  Y  N  10  
XLP  C8  N1  DOUB  Y  N  11  
XLP  C1  C6  SING  Y  N  12  
XLP  C3  N1  SING  Y  N  13  
XLP  C5  H3  SING  N  N  14  
XLP  C8  H5  SING  N  N  15  
XLP  C1  H1  SING  N  N  16  
XLP  C2  H2  SING  N  N  17  
XLP  O1  H4  SING  N  N  18  
#   #
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
XLP  SMILES            ACDLabs               12.01  "n1csc2cc(C(O)=O)ccc12"  
XLP  InChI             InChI                 1.03   "InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)"  
XLP  InChIKey          InChI                 1.03   DMPZJACLHDWUFS-UHFFFAOYSA-N  
XLP  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc2ncsc2c1"  
XLP  SMILES            CACTVS                3.385  "OC(=O)c1ccc2ncsc2c1"  
XLP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C(=O)O)scn2"  
XLP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C(=O)O)scn2"  
#   #
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
XLP  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,3-benzothiazole-6-carboxylic acid"  
XLP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1,3-benzothiazole-6-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XLP  "Create component"  2020-12-18  RCSB  
XLP  "Initial release"   2021-01-13  RCSB  
##
