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                    2008-10-14 
_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                        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 InChI            InChI                1.02b InChI=1/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)/f/h9H 
4TB InChIKey         InChI                1.02b VYTXLSQVYGNWLV-BGGKNDAXCD                                                  
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                                                         
# 
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" 
# 
