data_KZ2
#

_chem_comp.id                                   KZ2
_chem_comp.name                                 "1-benzothiophene-7-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H6 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-05
_chem_comp.pdbx_modified_date                   2020-07-10
_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                       178.208
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KZ2
_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       6S7M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
KZ2  C7  C1  C  0  1  Y  N  N  86.664  41.949  110.905  -0.225  -2.672   0.000  C7  KZ2   1  
KZ2  C6  C2  C  0  1  Y  N  N  86.884  42.932  111.856   1.087  -2.264  -0.000  C6  KZ2   2  
KZ2  C8  C3  C  0  1  Y  N  N  85.651  41.025  111.071  -1.252  -1.745   0.001  C8  KZ2   3  
KZ2  C3  C4  C  0  1  Y  N  N  85.208  43.665  115.042   2.703   1.059  -0.000  C3  KZ2   4  
KZ2  C1  C5  C  0  1  Y  N  N  84.844  41.068  112.211  -0.961  -0.385   0.000  C1  KZ2   5  
KZ2  C2  C6  C  0  1  Y  N  N  85.067  42.072  113.165   0.382   0.049  -0.000  C2  KZ2   6  
KZ2  C5  C7  C  0  1  Y  N  N  86.084  43.028  113.000   1.415  -0.892   0.000  C5  KZ2   7  
KZ2  O1  O1  O  0  1  N  N  N  83.134  39.933  113.429  -3.337   0.188  -0.000  O1  KZ2   8  
KZ2  C   C8  C  0  1  N  N  N  83.773  40.012  112.353  -2.055   0.603  -0.000  C   KZ2   9  
KZ2  O   O2  O  0  1  N  N  N  83.577  39.260  111.375  -1.801   1.791  -0.001  O   KZ2  10  
KZ2  C4  C9  C  0  1  Y  N  N  86.133  43.940  114.102   2.724  -0.259  -0.000  C4  KZ2  11  
KZ2  S   S1  S  0  1  Y  N  N  84.218  42.311  114.660   1.061   1.672   0.000  S   KZ2  12  
KZ2  H1  H1  H  0  1  N  N  N  87.290  41.905  110.026  -0.457  -3.727  -0.004  H1  KZ2  13  
KZ2  H2  H2  H  0  1  N  N  N  87.689  43.638  111.712   1.875  -3.002  -0.001  H2  KZ2  14  
KZ2  H3  H3  H  0  1  N  N  N  85.482  40.268  110.319  -2.280  -2.078   0.001  H3  KZ2  15  
KZ2  H4  H4  H  0  1  N  N  N  85.098  44.240  115.950   3.585   1.682  -0.001  H4  KZ2  16  
KZ2  H5  H5  H  0  1  N  N  N  82.500  39.228  113.370  -4.020   0.873  -0.000  H5  KZ2  17  
KZ2  H6  H6  H  0  1  N  N  N  86.834  44.758  114.172   3.644  -0.825  -0.001  H6  KZ2  18  
#   #
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
KZ2  C7  C8  DOUB  Y  N   1  
KZ2  C7  C6  SING  Y  N   2  
KZ2  C8  C1  SING  Y  N   3  
KZ2  O   C   DOUB  N  N   4  
KZ2  C6  C5  DOUB  Y  N   5  
KZ2  C1  C   SING  N  N   6  
KZ2  C1  C2  DOUB  Y  N   7  
KZ2  C   O1  SING  N  N   8  
KZ2  C5  C2  SING  Y  N   9  
KZ2  C5  C4  SING  Y  N  10  
KZ2  C2  S   SING  Y  N  11  
KZ2  C4  C3  DOUB  Y  N  12  
KZ2  S   C3  SING  Y  N  13  
KZ2  C7  H1  SING  N  N  14  
KZ2  C6  H2  SING  N  N  15  
KZ2  C8  H3  SING  N  N  16  
KZ2  C3  H4  SING  N  N  17  
KZ2  O1  H5  SING  N  N  18  
KZ2  C4  H6  SING  N  N  19  
#   #
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
KZ2  InChI             InChI                 1.03   "InChI=1S/C9H6O2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)"  
KZ2  InChIKey          InChI                 1.03   LJPSRTWIAXVPIS-UHFFFAOYSA-N  
KZ2  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cccc2ccsc12"  
KZ2  SMILES            CACTVS                3.385  "OC(=O)c1cccc2ccsc12"  
KZ2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2ccsc2c(c1)C(=O)O"  
KZ2  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2ccsc2c(c1)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          KZ2
_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       "1-benzothiophene-7-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
KZ2  "Create component"  2019-07-05  EBI   
KZ2  "Initial release"   2020-07-15  RCSB  
##
