data_S3B # _chem_comp.id S3B _chem_comp.name "3-methyl-2-(propanoyloxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-25 _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 208.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S3B _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 3F2P _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 S3B C1 C1 C 0 1 Y N N -10.570 39.760 3.253 -0.465 0.492 0.397 C1 S3B 1 S3B O2 O2 O 0 1 N N N -10.699 38.600 2.554 0.787 0.280 0.876 O2 S3B 2 S3B C3 C3 C 0 1 N N N -9.660 37.773 2.403 1.781 0.215 -0.025 C3 S3B 3 S3B C4 C4 C 0 1 N N N -9.990 36.589 1.534 3.198 -0.017 0.433 C4 S3B 4 S3B C5 C5 C 0 1 N N N -8.731 35.807 1.098 4.128 -0.049 -0.782 C5 S3B 5 S3B O6 O6 O 0 1 N N N -8.574 37.951 2.946 1.540 0.343 -1.202 O6 S3B 6 S3B C7 C7 C 0 1 Y N N -10.480 40.962 2.526 -0.942 1.785 0.241 C7 S3B 7 S3B C8 C8 C 0 1 N N N -10.486 40.891 0.987 -0.070 2.957 0.609 C8 S3B 8 S3B C9 C9 C 0 1 Y N N -10.390 42.191 3.192 -2.214 1.999 -0.252 C9 S3B 9 S3B C10 C10 C 0 1 Y N N -10.390 42.203 4.592 -3.023 0.927 -0.593 C10 S3B 10 S3B C11 C11 C 0 1 Y N N -10.485 41.006 5.316 -2.566 -0.364 -0.444 C11 S3B 11 S3B C12 C12 C 0 1 Y N N -10.577 39.773 4.659 -1.280 -0.595 0.053 C12 S3B 12 S3B C13 C13 C 0 1 N N N -10.623 38.489 5.464 -0.782 -1.974 0.208 C13 S3B 13 S3B O14 O14 O 0 1 N N N -11.296 37.505 5.054 0.338 -2.171 0.636 O14 S3B 14 S3B O15 O15 O 0 1 N N N -9.966 38.398 6.533 -1.569 -3.016 -0.124 O15 S3B 15 S3B H4 H4 H 0 1 N N N -10.643 35.910 2.103 3.501 0.788 1.102 H4 S3B 16 S3B H4A H4A H 0 1 N N N -10.483 36.966 0.626 3.258 -0.969 0.961 H4A S3B 17 S3B H5 H5 H 0 1 N N N -8.771 35.621 0.015 5.153 -0.217 -0.451 H5 S3B 18 S3B H5A H5A H 0 1 N N N -7.833 36.396 1.336 3.825 -0.854 -1.451 H5A S3B 19 S3B H5B H5B H 0 1 N N N -8.692 34.847 1.633 4.068 0.903 -1.310 H5B S3B 20 S3B H8 H8 H 0 1 N N N -10.487 41.910 0.572 0.514 3.263 -0.259 H8 S3B 21 S3B H8A H8A H 0 1 N N N -9.589 40.356 0.641 -0.697 3.787 0.936 H8A S3B 22 S3B H8B H8B H 0 1 N N N -11.386 40.356 0.648 0.603 2.671 1.417 H8B S3B 23 S3B H9 H9 H 0 1 N N N -10.322 43.114 2.635 -2.581 3.007 -0.371 H9 S3B 24 S3B H10 H10 H 0 1 N N N -10.316 43.143 5.119 -4.016 1.105 -0.977 H10 S3B 25 S3B H11 H11 H 0 1 N N N -10.487 41.036 6.396 -3.200 -1.197 -0.710 H11 S3B 26 S3B HO15 HO15 H 0 0 N N N -10.083 37.531 6.904 -1.199 -3.902 -0.005 HO15 S3B 27 # 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 S3B C7 C1 DOUB Y N 1 S3B O2 C1 SING N N 2 S3B C1 C12 SING Y N 3 S3B C3 O2 SING N N 4 S3B C4 C3 SING N N 5 S3B C3 O6 DOUB N N 6 S3B C5 C4 SING N N 7 S3B C4 H4 SING N N 8 S3B C4 H4A SING N N 9 S3B C5 H5 SING N N 10 S3B C5 H5A SING N N 11 S3B C5 H5B SING N N 12 S3B C8 C7 SING N N 13 S3B C7 C9 SING Y N 14 S3B C8 H8 SING N N 15 S3B C8 H8A SING N N 16 S3B C8 H8B SING N N 17 S3B C9 C10 DOUB Y N 18 S3B C9 H9 SING N N 19 S3B C10 C11 SING Y N 20 S3B C10 H10 SING N N 21 S3B C12 C11 DOUB Y N 22 S3B C11 H11 SING N N 23 S3B C12 C13 SING N N 24 S3B O14 C13 DOUB N N 25 S3B C13 O15 SING N N 26 S3B O15 HO15 SING N N 27 # 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 S3B SMILES ACDLabs 10.04 "O=C(Oc1c(cccc1C)C(=O)O)CC" S3B SMILES_CANONICAL CACTVS 3.341 "CCC(=O)Oc1c(C)cccc1C(O)=O" S3B SMILES CACTVS 3.341 "CCC(=O)Oc1c(C)cccc1C(O)=O" S3B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)Oc1c(cccc1C(=O)O)C" S3B SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=O)Oc1c(cccc1C(=O)O)C" S3B InChI InChI 1.03 "InChI=1S/C11H12O4/c1-3-9(12)15-10-7(2)5-4-6-8(10)11(13)14/h4-6H,3H2,1-2H3,(H,13,14)" S3B InChIKey InChI 1.03 NFOCQVCAZPKUKW-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 S3B "SYSTEMATIC NAME" ACDLabs 10.04 "3-methyl-2-(propanoyloxy)benzoic acid" S3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methyl-2-propanoyloxy-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 S3B "Create component" 2008-11-25 RCSB S3B "Modify aromatic_flag" 2011-06-04 RCSB S3B "Modify descriptor" 2011-06-04 RCSB #