data_JQE
#

_chem_comp.id                                   JQE
_chem_comp.name                                 "2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H6 Cl2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-20
_chem_comp.pdbx_modified_date                   2020-04-03
_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                       261.124
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JQE
_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       6R38
_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
JQE  C1   C1   C   0  1  Y  N  N   5.716  19.662  -14.214  -1.772  -0.934  -0.219  C1   JQE   1  
JQE  C2   C2   C   0  1  Y  N  N   5.133  18.662  -13.532  -0.927   0.056  -0.435  C2   JQE   2  
JQE  C12  C3   C   0  1  Y  N  N   1.342  17.989  -13.759   2.862   0.037  -0.081  C12  JQE   3  
JQE  C14  C4   C   0  1  Y  N  N   1.017  19.042  -14.639   3.014  -1.283   0.324  C14  JQE   4  
JQE  S3   S1   S   0  1  Y  N  N   4.690  20.670  -15.212  -0.937  -2.387   0.295  S3   JQE   5  
JQE  C4   C5   C   0  1  Y  N  N   3.654  18.612  -13.841   0.471  -0.273  -0.209  C4   JQE   6  
JQE  C5   C6   C   0  1  Y  N  N   3.336  19.671  -14.697   0.633  -1.599   0.202  C5   JQE   7  
JQE  C6   C7   C   0  1  N  N  N   5.881  17.606  -12.751  -1.377   1.423  -0.882  C6   JQE   8  
JQE  C7   C8   C   0  1  N  N  N   5.479  17.448  -11.313  -1.651   2.282   0.326  C7   JQE   9  
JQE  C8   C9   C   0  1  Y  N  N   2.665  17.752  -13.353   1.615   0.543  -0.346  C8   JQE  10  
JQE  CL9  CL1  CL  0  0  N  N  N   7.437  19.966  -14.117  -3.493  -0.812  -0.412  CL9  JQE  11  
JQE  C10  C10  C   0  1  Y  N  N   2.018  19.903  -15.116   1.913  -2.094   0.468  C10  JQE  12  
JQE  O11  O1   O   0  1  N  N  N   6.002  16.567  -10.636  -2.066   3.549   0.168  O11  JQE  13  
JQE  O13  O2   O   0  1  N  N  N   4.561  18.304  -10.847  -1.497   1.830   1.436  O13  JQE  14  
JQE  CL5  CL2  CL  0  0  N  N  N   0.081  16.969  -13.124   4.260   1.053  -0.252  CL5  JQE  15  
JQE  H1   H1   H   0  1  N  N  N  -0.008  19.187  -14.948   4.000  -1.673   0.530  H1   JQE  16  
JQE  H2   H2   H   0  1  N  N  N   5.723  16.640  -13.253  -0.594   1.884  -1.485  H2   JQE  17  
JQE  H3   H3   H   0  1  N  N  N   6.950  17.862  -12.776  -2.286   1.331  -1.476  H3   JQE  18  
JQE  H4   H4   H   0  1  N  N  N   2.910  16.936  -12.689   1.507   1.570  -0.660  H4   JQE  19  
JQE  H5   H5   H   0  1  N  N  N   1.781  20.718  -15.784   2.038  -3.118   0.787  H5   JQE  20  
JQE  H6   H6   H   0  1  N  N  N   5.654  16.597   -9.753  -2.229   4.060   0.973  H6   JQE  21  
#   #
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
JQE  S3   C5   SING  Y  N   1  
JQE  S3   C1   SING  Y  N   2  
JQE  C10  C5   DOUB  Y  N   3  
JQE  C10  C14  SING  Y  N   4  
JQE  C5   C4   SING  Y  N   5  
JQE  C14  C12  DOUB  Y  N   6  
JQE  C1   CL9  SING  N  N   7  
JQE  C1   C2   DOUB  Y  N   8  
JQE  C4   C2   SING  Y  N   9  
JQE  C4   C8   DOUB  Y  N  10  
JQE  C12  C8   SING  Y  N  11  
JQE  C12  CL5  SING  N  N  12  
JQE  C2   C6   SING  N  N  13  
JQE  C6   C7   SING  N  N  14  
JQE  C7   O13  DOUB  N  N  15  
JQE  C7   O11  SING  N  N  16  
JQE  C14  H1   SING  N  N  17  
JQE  C6   H2   SING  N  N  18  
JQE  C6   H3   SING  N  N  19  
JQE  C8   H4   SING  N  N  20  
JQE  C10  H5   SING  N  N  21  
JQE  O11  H6   SING  N  N  22  
#   #
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
JQE  InChI             InChI                 1.03   "InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)"  
JQE  InChIKey          InChI                 1.03   BCQFHYKPVHGTMB-UHFFFAOYSA-N  
JQE  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12"  
JQE  SMILES            CACTVS                3.385  "OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12"  
JQE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O"  
JQE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JQE
_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-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic 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
JQE  "Create component"  2019-03-20  RCSB  
JQE  "Initial release"   2020-04-08  RCSB  
##
