data_G8O
#

_chem_comp.id                                   G8O
_chem_comp.name                                 "2,4-dimethoxy-5-thiophen-2-yl-benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-06
_chem_comp.pdbx_modified_date                   2020-08-14
_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                       264.297
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G8O
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6LD3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G8O  CAA  C1   C  0  1  Y  N  N  77.973  -2.623  13.681  -0.359   1.149  -0.006  CAA  G8O   1  
G8O  CAB  C2   C  0  1  Y  N  N  76.820  -1.915  13.921  -1.714   0.809   0.028  CAB  G8O   2  
G8O  CAC  C3   C  0  1  Y  N  N  75.613  -2.414  13.475  -2.098  -0.540  -0.020  CAC  G8O   3  
G8O  CAD  C4   C  0  1  Y  N  N  75.604  -3.555  12.691  -1.135  -1.533  -0.102  CAD  G8O   4  
G8O  CAE  C5   C  0  1  Y  N  N  76.777  -4.268  12.429   0.208  -1.199  -0.135  CAE  G8O   5  
G8O  CAF  C6   C  0  1  Y  N  N  77.981  -3.790  12.954   0.601   0.149  -0.093  CAF  G8O   6  
G8O  CAG  C7   C  0  1  N  N  N  75.606  -6.215  11.620   0.678  -3.524  -0.259  CAG  G8O   7  
G8O  CAH  C8   C  0  1  N  N  N  73.638  -2.294  14.740  -3.731  -2.265  -0.040  CAH  G8O   8  
G8O  CAI  C9   C  0  1  N  N  N  76.876  -0.745  14.891  -2.736   1.864   0.115  CAI  G8O   9  
G8O  CAJ  C10  C  0  1  Y  N  N  79.369  -4.402  12.731   2.036   0.503  -0.129  CAJ  G8O  10  
G8O  CAK  C11  C  0  1  Y  N  N  80.605  -3.607  12.735   2.594   1.410  -0.956  CAK  G8O  11  
G8O  CAL  C12  C  0  1  Y  N  N  81.886  -4.606  12.491   3.957   1.568  -0.802  CAL  G8O  12  
G8O  CAM  C13  C  0  1  Y  N  N  81.388  -5.977  12.355   4.513   0.801   0.138  CAM  G8O  13  
G8O  OAN  O1   O  0  1  N  N  N  76.755  -5.417  11.616   1.147  -2.175  -0.214  OAN  G8O  14  
G8O  OAO  O2   O  0  1  N  N  N  74.427  -1.724  13.736  -3.412  -0.873   0.013  OAO  G8O  15  
G8O  OAQ  O3   O  0  1  N  N  N  76.873   0.385  14.547  -3.914   1.568   0.145  OAQ  G8O  16  
G8O  SAR  S1   S  0  1  Y  N  N  79.796  -5.938  12.517   3.279  -0.190   0.905  SAR  G8O  17  
G8O  H1   H1   H  0  1  N  N  N  78.906  -2.250  14.077  -0.059   2.186   0.031  H1   G8O  18  
G8O  H2   H2   H  0  1  N  N  N  74.670  -3.902  12.273  -1.432  -2.570  -0.139  H2   G8O  19  
G8O  H3   H3   H  0  1  N  N  N  75.748  -7.066  10.938   0.106  -3.740   0.643  H3   G8O  20  
G8O  H4   H4   H  0  1  N  N  N  75.422  -6.588  12.638   0.041  -3.658  -1.133  H4   G8O  21  
G8O  H5   H5   H  0  1  N  N  N  74.744  -5.618  11.287   1.528  -4.203  -0.321  H5   G8O  22  
G8O  H6   H6   H  0  1  N  N  N  72.729  -1.690  14.880  -3.345  -2.691  -0.965  H6   G8O  23  
G8O  H7   H7   H  0  1  N  N  N  73.358  -3.317  14.449  -3.279  -2.774   0.811  H7   G8O  24  
G8O  H8   H8   H  0  1  N  N  N  74.207  -2.323  15.681  -4.813  -2.391  -0.005  H8   G8O  25  
G8O  H10  H10  H  0  1  N  N  N  80.662  -2.538  12.876   2.020   1.968  -1.680  H10  G8O  26  
G8O  H11  H11  H  0  1  N  N  N  82.921  -4.303  12.439   4.531   2.261  -1.400  H11  G8O  27  
G8O  H12  H12  H  0  1  N  N  N  81.988  -6.857  12.177   5.563   0.793   0.393  H12  G8O  28  
G8O  OAP  O4   O  0  1  N  N  N       ?       ?       ?  -2.366   3.160   0.162  OAP  G8O  29  
G8O  H9   H9   H  0  1  N  N  N       ?       ?       ?  -3.073   3.817   0.219  H9   G8O  30  
#   #
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
G8O  OAN  CAG  SING  N  N   1  
G8O  OAN  CAE  SING  N  N   2  
G8O  CAM  CAL  DOUB  Y  N   3  
G8O  CAM  SAR  SING  Y  N   4  
G8O  CAE  CAD  DOUB  Y  N   5  
G8O  CAE  CAF  SING  Y  N   6  
G8O  CAL  CAK  SING  Y  N   7  
G8O  SAR  CAJ  SING  Y  N   8  
G8O  CAD  CAC  SING  Y  N   9  
G8O  CAJ  CAK  DOUB  Y  N  10  
G8O  CAJ  CAF  SING  N  N  11  
G8O  CAF  CAA  DOUB  Y  N  12  
G8O  CAC  OAO  SING  N  N  13  
G8O  CAC  CAB  DOUB  Y  N  14  
G8O  CAA  CAB  SING  Y  N  15  
G8O  OAO  CAH  SING  N  N  16  
G8O  CAB  CAI  SING  N  N  17  
G8O  OAQ  CAI  DOUB  N  N  18  
G8O  CAA  H1   SING  N  N  19  
G8O  CAD  H2   SING  N  N  20  
G8O  CAG  H3   SING  N  N  21  
G8O  CAG  H4   SING  N  N  22  
G8O  CAG  H5   SING  N  N  23  
G8O  CAH  H6   SING  N  N  24  
G8O  CAH  H7   SING  N  N  25  
G8O  CAH  H8   SING  N  N  26  
G8O  CAK  H10  SING  N  N  27  
G8O  CAL  H11  SING  N  N  28  
G8O  CAM  H12  SING  N  N  29  
G8O  CAI  OAP  SING  N  N  30  
G8O  OAP  H9   SING  N  N  31  
#   #
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
G8O  InChI             InChI                 1.03   "InChI=1S/C13H12O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-7H,1-2H3,(H,14,15)"  
G8O  InChIKey          InChI                 1.03   VAKYPMHQCMQOCN-UHFFFAOYSA-N  
G8O  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(OC)c(cc1C(O)=O)c2sccc2"  
G8O  SMILES            CACTVS                3.385  "COc1cc(OC)c(cc1C(O)=O)c2sccc2"  
G8O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(c(cc1c2cccs2)C(=O)O)OC"  
G8O  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(c(cc1c2cccs2)C(=O)O)OC"  
#
_pdbx_chem_comp_identifier.comp_id          G8O
_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       "2,4-dimethoxy-5-thiophen-2-yl-benzoic 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
G8O  "Create component"  2020-08-06  PDBJ  
G8O  "Initial release"   2020-08-19  RCSB  
##
