data_R7T # _chem_comp.id R7T _chem_comp.name "4-[(thiophen-2-yl)methyl]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-06-12 _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 218.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R7T _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 6URW _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 R7T O1 O1 O 0 1 N N N 6.542 47.899 17.071 -4.590 -0.989 0.805 O1 R7T 1 R7T C7 C1 C 0 1 N N N 5.468 47.905 16.440 -3.904 0.129 0.502 C7 R7T 2 R7T O2 O2 O 0 1 N N N 4.524 47.146 16.759 -4.410 1.219 0.677 O2 R7T 3 R7T C4 C2 C 0 1 Y N N 5.300 48.853 15.293 -2.535 0.031 -0.045 C4 R7T 4 R7T C5 C3 C 0 1 Y N N 4.224 48.714 14.419 -1.821 1.188 -0.362 C5 R7T 5 R7T C6 C4 C 0 1 Y N N 4.062 49.602 13.360 -0.543 1.088 -0.872 C6 R7T 6 R7T C3 C5 C 0 1 Y N N 6.203 49.893 15.084 -1.947 -1.221 -0.243 C3 R7T 7 R7T C2 C6 C 0 1 Y N N 6.042 50.776 14.026 -0.669 -1.306 -0.754 C2 R7T 8 R7T C1 C7 C 0 1 Y N N 4.983 50.630 13.153 0.031 -0.155 -1.070 C1 R7T 9 R7T C8 C8 C 0 1 N N N 4.813 51.610 12.015 1.427 -0.256 -1.629 C8 R7T 10 R7T C9 C9 C 0 1 Y N N 3.555 52.334 12.404 2.422 -0.255 -0.497 C9 R7T 11 R7T S S1 S 0 1 Y N N 2.226 52.174 11.315 3.162 1.179 0.202 S R7T 12 R7T C12 C10 C 0 1 Y N N 1.224 53.131 12.358 4.073 0.192 1.338 C12 R7T 13 R7T C11 C11 C 0 1 Y N N 1.901 53.541 13.508 3.786 -1.096 1.141 C11 R7T 14 R7T C10 C12 C 0 1 Y N N 3.219 53.082 13.537 2.872 -1.342 0.132 C10 R7T 15 R7T H1 H1 H 0 1 N N N 6.494 47.261 17.773 -5.482 -0.874 1.161 H1 R7T 16 R7T H2 H2 H 0 1 N N N 3.513 47.914 14.564 -2.268 2.159 -0.208 H2 R7T 17 R7T H3 H3 H 0 1 N N N 3.218 49.495 12.694 0.011 1.983 -1.117 H3 R7T 18 R7T H4 H4 H 0 1 N N N 7.040 50.014 15.755 -2.493 -2.120 0.004 H4 R7T 19 R7T H5 H5 H 0 1 N N N 6.748 51.581 13.885 -0.213 -2.273 -0.907 H5 R7T 20 R7T H6 H6 H 0 1 N N N 4.692 51.088 11.054 1.525 -1.180 -2.198 H6 R7T 21 R7T H7 H7 H 0 1 N N N 5.667 52.300 11.952 1.620 0.595 -2.282 H7 R7T 22 R7T H8 H8 H 0 1 N N N 0.196 53.381 12.143 4.759 0.570 2.081 H8 R7T 23 R7T H9 H9 H 0 1 N N N 1.456 54.144 14.286 4.232 -1.886 1.727 H9 R7T 24 R7T H10 H10 H 0 1 N N N 3.905 53.283 14.347 2.549 -2.340 -0.128 H10 R7T 25 # # 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 R7T S C12 SING Y N 1 R7T S C9 SING Y N 2 R7T C8 C9 SING N N 3 R7T C8 C1 SING N N 4 R7T C12 C11 DOUB Y N 5 R7T C9 C10 DOUB Y N 6 R7T C1 C6 DOUB Y N 7 R7T C1 C2 SING Y N 8 R7T C6 C5 SING Y N 9 R7T C11 C10 SING Y N 10 R7T C2 C3 DOUB Y N 11 R7T C5 C4 DOUB Y N 12 R7T C3 C4 SING Y N 13 R7T C4 C7 SING N N 14 R7T C7 O2 DOUB N N 15 R7T C7 O1 SING N N 16 R7T O1 H1 SING N N 17 R7T C5 H2 SING N N 18 R7T C6 H3 SING N N 19 R7T C3 H4 SING N N 20 R7T C2 H5 SING N N 21 R7T C8 H6 SING N N 22 R7T C8 H7 SING N N 23 R7T C12 H8 SING N N 24 R7T C11 H9 SING N N 25 R7T C10 H10 SING N N 26 # # 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 R7T SMILES ACDLabs 12.01 "OC(=O)c1ccc(cc1)Cc2cccs2" R7T InChI InChI 1.03 "InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)" R7T InChIKey InChI 1.03 OAIBKSRZDOMJKZ-UHFFFAOYSA-N R7T SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(Cc2sccc2)cc1" R7T SMILES CACTVS 3.385 "OC(=O)c1ccc(Cc2sccc2)cc1" R7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)Cc2ccc(cc2)C(=O)O" R7T SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)Cc2ccc(cc2)C(=O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier R7T "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(thiophen-2-yl)methyl]benzoic acid" R7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(thiophen-2-ylmethyl)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 R7T "Create component" 2019-10-25 RCSB R7T "Initial release" 2020-06-17 RCSB ##