data_ND8 # _chem_comp.id ND8 _chem_comp.name "benzothiophene 2 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 2019-11-22 _chem_comp.pdbx_modified_date 2020-06-19 _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 ND8 _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 6TIC _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 ND8 C01 C1 C 0 1 Y N N 19.738 10.272 28.169 -3.398 -0.971 -0.002 C01 ND8 1 ND8 C02 C2 C 0 1 Y N N 19.310 9.228 27.436 -3.538 0.411 -0.001 C02 ND8 2 ND8 C03 C3 C 0 1 Y N N 18.571 9.479 26.263 -2.426 1.219 -0.000 C03 ND8 3 ND8 C04 C4 C 0 1 Y N N 18.274 10.766 25.917 -1.147 0.654 -0.000 C04 ND8 4 ND8 C05 C5 C 0 1 Y N N 18.639 11.841 26.691 -0.999 -0.739 -0.001 C05 ND8 5 ND8 C06 C6 C 0 1 Y N N 19.373 11.581 27.882 -2.164 -1.543 0.004 C06 ND8 6 ND8 C07 C7 C 0 1 Y N N 18.162 13.154 26.163 0.347 -1.138 -0.001 C07 ND8 7 ND8 C08 C8 C 0 1 Y N N 17.449 12.937 25.015 1.243 -0.146 -0.000 C08 ND8 8 ND8 C09 C9 C 0 1 N N N 16.812 13.966 24.139 2.699 -0.336 -0.000 C09 ND8 9 ND8 O10 O1 O 0 1 N N N 15.863 13.425 23.280 3.166 -1.458 -0.001 O10 ND8 10 ND8 O11 O2 O 0 1 N N N 17.120 15.146 24.114 3.519 0.735 0.000 O11 ND8 11 ND8 S12 S1 S 0 1 Y N N 17.392 11.265 24.563 0.440 1.415 0.001 S12 ND8 12 ND8 H1 H1 H 0 1 N N N 20.389 10.085 29.011 -4.277 -1.597 -0.002 H1 ND8 13 ND8 H2 H2 H 0 1 N N N 19.529 8.216 27.741 -4.524 0.852 -0.002 H2 ND8 14 ND8 H3 H3 H 0 1 N N N 18.242 8.659 25.642 -2.541 2.293 0.000 H3 ND8 15 ND8 H4 H4 H 0 1 N N N 19.641 12.386 28.550 -2.073 -2.619 0.004 H4 ND8 16 ND8 H5 H5 H 0 1 N N N 18.349 14.118 26.614 0.638 -2.178 -0.001 H5 ND8 17 ND8 H6 H6 H 0 1 N N N 16.619 15.590 23.440 4.470 0.560 0.000 H6 ND8 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 ND8 O10 C09 DOUB N N 1 ND8 O11 C09 SING N N 2 ND8 C09 C08 SING N N 3 ND8 S12 C08 SING Y N 4 ND8 S12 C04 SING Y N 5 ND8 C08 C07 DOUB Y N 6 ND8 C04 C03 DOUB Y N 7 ND8 C04 C05 SING Y N 8 ND8 C07 C05 SING Y N 9 ND8 C03 C02 SING Y N 10 ND8 C05 C06 DOUB Y N 11 ND8 C02 C01 DOUB Y N 12 ND8 C06 C01 SING Y N 13 ND8 C01 H1 SING N N 14 ND8 C02 H2 SING N N 15 ND8 C03 H3 SING N N 16 ND8 C06 H4 SING N N 17 ND8 C07 H5 SING N N 18 ND8 O11 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 ND8 InChI InChI 1.03 "InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)" ND8 InChIKey InChI 1.03 DYSJMQABFPKAQM-UHFFFAOYSA-N ND8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sc2ccccc2c1" ND8 SMILES CACTVS 3.385 "OC(=O)c1sc2ccccc2c1" ND8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(s2)C(=O)O" ND8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(s2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id ND8 _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-2-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 ND8 "Create component" 2019-11-22 PDBE ND8 "Initial release" 2020-06-24 RCSB ##