data_4TB # _chem_comp.id 4TB _chem_comp.name "4-(2-THIENYL)BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 170.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AY8 _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 4TB S1 S1 S 0 1 Y N N 100.700 43.101 10.643 -1.122 -0.075 -2.503 S1 4TB 1 4TB C2 C2 C 0 1 Y N N 100.135 44.513 11.546 0.241 -0.503 -1.434 C2 4TB 2 4TB C3 C3 C 0 1 Y N N 99.290 44.173 12.526 1.306 -0.057 -2.145 C3 4TB 3 4TB C4 C4 C 0 1 Y N N 99.056 42.731 12.590 1.089 0.534 -3.375 C4 4TB 4 4TB C5 C5 C 0 1 Y N N 99.742 42.053 11.650 -0.181 0.661 -3.829 C5 4TB 5 4TB C6 C6 C 0 1 N N N 100.592 45.896 11.152 0.215 -1.178 -0.087 C6 4TB 6 4TB C7 C7 C 0 1 N N N 102.098 46.062 10.962 0.105 -0.120 1.012 C7 4TB 7 4TB C8 C8 C 0 1 N N N 102.892 45.891 12.256 0.078 -0.805 2.379 C8 4TB 8 4TB C9 C9 C 0 1 N N N 102.690 47.024 13.253 -0.029 0.236 3.462 C9 4TB 9 4TB O1 O1 O 0 1 N N N 102.988 46.823 14.447 -0.069 -0.135 4.751 O1 4TB 10 4TB O2 O2 O 0 1 N N N 102.230 48.118 12.862 -0.081 1.408 3.170 O2 4TB 11 4TB H3 H3 H 0 1 N N N 98.857 44.953 13.174 2.308 -0.170 -1.760 H3 4TB 12 4TB H4 H4 H 0 1 N N N 98.406 42.191 13.299 1.920 0.894 -3.964 H4 4TB 13 4TB H5 H5 H 0 1 N N N 99.570 40.964 11.692 -0.532 1.095 -4.753 H5 4TB 14 4TB H61 1H6 H 0 1 N N N 100.052 46.229 10.234 1.133 -1.750 0.050 H61 4TB 15 4TB H62 2H6 H 0 1 N N N 100.215 46.645 11.886 -0.642 -1.849 -0.033 H62 4TB 16 4TB H71 1H7 H 0 1 N N N 102.476 45.372 10.171 -0.812 0.451 0.874 H71 4TB 17 4TB H72 2H7 H 0 1 N N N 102.331 47.040 10.480 0.962 0.550 0.958 H72 4TB 18 4TB H81 1H8 H 0 1 N N N 102.666 44.906 12.728 0.996 -1.377 2.516 H81 4TB 19 4TB H82 2H8 H 0 1 N N N 103.975 45.749 12.036 -0.778 -1.476 2.433 H82 4TB 20 4TB HO1 HO1 H 0 1 N N N 102.862 47.529 15.069 -0.139 0.533 5.445 HO1 4TB 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 4TB S1 C2 SING Y N 1 4TB S1 C5 SING Y N 2 4TB C2 C3 DOUB Y N 3 4TB C2 C6 SING N N 4 4TB C3 C4 SING Y N 5 4TB C3 H3 SING N N 6 4TB C4 C5 DOUB Y N 7 4TB C4 H4 SING N N 8 4TB C5 H5 SING N N 9 4TB C6 C7 SING N N 10 4TB C6 H61 SING N N 11 4TB C6 H62 SING N N 12 4TB C7 C8 SING N N 13 4TB C7 H71 SING N N 14 4TB C7 H72 SING N N 15 4TB C8 C9 SING N N 16 4TB C8 H81 SING N N 17 4TB C8 H82 SING N N 18 4TB C9 O1 SING N N 19 4TB C9 O2 DOUB N N 20 4TB O1 HO1 SING N N 21 # 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 4TB SMILES ACDLabs 10.04 "O=C(O)CCCc1sccc1" 4TB SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCc1sccc1" 4TB SMILES CACTVS 3.341 "OC(=O)CCCc1sccc1" 4TB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)CCCC(=O)O" 4TB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)CCCC(=O)O" 4TB InChI InChI 1.03 "InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)" 4TB InChIKey InChI 1.03 VYTXLSQVYGNWLV-UHFFFAOYSA-N # 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 4TB "SYSTEMATIC NAME" ACDLabs 10.04 "4-thiophen-2-ylbutanoic acid" 4TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-thiophen-2-ylbutanoic 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 4TB "Create component" 1999-07-08 RCSB 4TB "Modify descriptor" 2011-06-04 RCSB #