data_U4T # _chem_comp.id U4T _chem_comp.name "4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid; 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2021-01-21 _chem_comp.pdbx_modified_date 2022-02-25 _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 230.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U4T _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 7BN8 _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 U4T C13 C1 C 0 1 Y N N 0.771 -4.870 4.445 -2.203 1.642 -0.203 C13 U4T 1 U4T C15 C2 C 0 1 Y N N -1.143 -6.323 4.903 -4.414 0.747 -0.009 C15 U4T 2 U4T C01 C3 C 0 1 Y N N 0.943 -6.611 6.138 -2.535 -0.726 0.187 C01 U4T 3 U4T C02 C4 C 0 1 N N N 1.791 -7.337 7.203 -1.973 -2.098 0.433 C02 U4T 4 U4T C03 C5 C 0 1 N N N 3.245 -7.391 6.876 -0.696 -2.359 -0.359 C03 U4T 5 U4T C04 C6 C 0 1 Y N N 3.782 -6.065 6.324 0.260 -1.188 -0.189 C04 U4T 6 U4T C05 C7 C 0 1 Y N N 5.133 -5.562 6.370 1.627 -1.255 -0.168 C05 U4T 7 U4T C06 C8 C 0 1 Y N N 5.359 -4.296 5.783 2.269 -0.058 -0.022 C06 U4T 8 U4T C07 C9 C 0 1 N N N 6.707 -3.554 5.696 3.721 0.117 0.028 C07 U4T 9 U4T C11 C10 C 0 1 Y N N 2.897 -5.166 5.681 -0.231 0.098 -0.048 C11 U4T 10 U4T C12 C11 C 0 1 Y N N 1.505 -5.530 5.454 -1.685 0.366 -0.026 C12 U4T 11 U4T C14 C12 C 0 1 Y N N -0.549 -5.264 4.194 -3.572 1.829 -0.195 C14 U4T 12 U4T C16 C13 C 0 1 Y N N -0.383 -6.993 5.881 -3.900 -0.522 0.185 C16 U4T 13 U4T O08 O1 O 0 1 N N N 6.882 -2.341 5.284 4.454 -0.849 -0.063 O08 U4T 14 U4T O09 O2 O 0 1 N N N 7.728 -4.228 6.003 4.246 1.351 0.176 O09 U4T 15 U4T S10 S1 S 0 1 Y N N 3.827 -3.834 5.216 1.088 1.239 0.095 S10 U4T 16 U4T H1 H1 H 0 1 N N N 1.222 -4.072 3.874 -1.540 2.483 -0.342 H1 U4T 17 U4T H2 H2 H 0 1 N N N -2.162 -6.617 4.701 -5.484 0.896 -0.012 H2 U4T 18 U4T H3 H3 H 0 1 N N N 1.670 -6.811 8.161 -1.756 -2.204 1.495 H3 U4T 19 U4T H4 H4 H 0 1 N N N 1.418 -8.367 7.301 -2.719 -2.840 0.150 H4 U4T 20 U4T H5 H5 H 0 1 N N N 3.406 -8.176 6.122 -0.222 -3.270 0.006 H5 U4T 21 U4T H6 H6 H 0 1 N N N 3.802 -7.641 7.791 -0.942 -2.475 -1.415 H6 U4T 22 U4T H7 H7 H 0 1 N N N 5.932 -6.124 6.830 2.160 -2.190 -0.260 H7 U4T 23 U4T H8 H8 H 0 1 N N N -1.122 -4.744 3.441 -3.984 2.818 -0.334 H8 U4T 24 U4T H9 H9 H 0 1 N N N -0.824 -7.807 6.438 -4.569 -1.357 0.337 H9 U4T 25 U4T H10 H10 H 0 1 N N N 8.507 -3.700 5.873 5.213 1.367 0.198 H10 U4T 26 # # 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 U4T C14 C13 DOUB Y N 1 U4T C14 C15 SING Y N 2 U4T C13 C12 SING Y N 3 U4T C15 C16 DOUB Y N 4 U4T S10 C11 SING Y N 5 U4T S10 C06 SING Y N 6 U4T O08 C07 DOUB N N 7 U4T C12 C11 SING N N 8 U4T C12 C01 DOUB Y N 9 U4T C11 C04 DOUB Y N 10 U4T C07 C06 SING N N 11 U4T C07 O09 SING N N 12 U4T C06 C05 DOUB Y N 13 U4T C16 C01 SING Y N 14 U4T C01 C02 SING N N 15 U4T C04 C05 SING Y N 16 U4T C04 C03 SING N N 17 U4T C03 C02 SING N N 18 U4T C13 H1 SING N N 19 U4T C15 H2 SING N N 20 U4T C02 H3 SING N N 21 U4T C02 H4 SING N N 22 U4T C03 H5 SING N N 23 U4T C03 H6 SING N N 24 U4T C05 H7 SING N N 25 U4T C14 H8 SING N N 26 U4T C16 H9 SING N N 27 U4T O09 H10 SING N N 28 # # 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 U4T InChI InChI 1.03 "InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)" U4T InChIKey InChI 1.03 IGBRCZHGFVMFCR-UHFFFAOYSA-N U4T SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sc2c(CCc3ccccc23)c1" U4T SMILES CACTVS 3.385 "OC(=O)c1sc2c(CCc3ccccc23)c1" U4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O" U4T SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O" # _pdbx_chem_comp_identifier.comp_id U4T _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 "4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid" # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 U4T "4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid" PUBCHEM ? 2 U4T "4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid" PDB ? 3 U4T 695450 PUBCHEM ? 4 U4T CHEMBL1421818 CHEMBL ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U4T "Create component" 2021-01-21 PDBE U4T "Initial release" 2022-03-02 RCSB ##