data_M3S # _chem_comp.id M3S _chem_comp.name "2-(acetyloxy)-3-methylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-26 _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 194.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3S _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 3FCQ _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 M3S O12 O12 O 0 1 N N N 37.651 42.406 -3.372 -1.727 -0.241 1.445 O12 M3S 1 M3S C11 C11 C 0 1 N N N 36.750 42.709 -2.595 -2.075 -0.090 0.298 C11 M3S 2 M3S O1 O1 O 0 1 N N N 35.671 41.904 -2.574 -1.181 -0.206 -0.697 O1 M3S 3 M3S C2 C2 C 0 1 Y N N 35.726 40.714 -3.269 0.098 -0.494 -0.345 C2 M3S 4 M3S C7 C7 C 0 1 Y N N 35.810 39.546 -2.489 0.513 -1.813 -0.245 C7 M3S 5 M3S C1 C1 C 0 1 N N N 35.836 39.672 -0.966 -0.458 -2.931 -0.527 C1 M3S 6 M3S C6 C6 C 0 1 Y N N 35.866 38.306 -3.130 1.814 -2.105 0.113 C6 M3S 7 M3S C5 C5 C 0 1 Y N N 35.845 38.230 -4.527 2.714 -1.085 0.375 C5 M3S 8 M3S C4 C4 C 0 1 Y N N 35.762 39.399 -5.305 2.320 0.232 0.280 C4 M3S 9 M3S C3 C3 C 0 1 Y N N 35.702 40.637 -4.657 1.007 0.541 -0.087 C3 M3S 10 M3S C8 C8 C 0 1 N N N 35.612 41.930 -5.563 0.578 1.948 -0.191 C8 M3S 11 M3S O10 O10 O 0 1 N N N 34.835 42.884 -5.113 1.452 2.940 0.068 O10 M3S 12 M3S O9 O9 O 0 1 N N N 36.363 41.894 -6.615 -0.564 2.213 -0.510 O9 M3S 13 M3S C13 C13 C 0 1 N N N 36.708 43.922 -1.715 -3.516 0.222 -0.017 C13 M3S 14 M3S H1 H1 H 0 1 N N N 35.842 38.669 -0.515 -0.417 -3.189 -1.585 H1 M3S 15 M3S H1A H1A H 0 1 N N N 36.740 40.218 -0.659 -0.192 -3.803 0.070 H1A M3S 16 M3S H1B H1B H 0 1 N N N 34.944 40.220 -0.628 -1.467 -2.609 -0.271 H1B M3S 17 M3S H6 H6 H 0 1 N N N 35.926 37.401 -2.544 2.132 -3.134 0.190 H6 M3S 18 M3S H5 H5 H 0 1 N N N 35.893 37.266 -5.012 3.730 -1.323 0.655 H5 M3S 19 M3S H4 H4 H 0 1 N N N 35.745 39.342 -6.383 3.025 1.024 0.485 H4 M3S 20 M3S HO10 HO10 H 0 0 N N N 34.880 43.632 -5.698 1.125 3.846 -0.013 HO10 M3S 21 M3S H13 H13 H 0 1 N N N 36.698 43.610 -0.660 -3.661 1.303 -0.023 H13 M3S 22 M3S H13A H13A H 0 0 N N N 37.596 44.543 -1.905 -3.770 -0.183 -0.996 H13A M3S 23 M3S H13B H13B H 0 0 N N N 35.800 44.502 -1.934 -4.159 -0.227 0.740 H13B M3S 24 # 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 M3S O12 C11 DOUB N N 1 M3S C11 O1 SING N N 2 M3S C11 C13 SING N N 3 M3S C2 O1 SING N N 4 M3S C3 C2 DOUB Y N 5 M3S C2 C7 SING Y N 6 M3S C6 C7 DOUB Y N 7 M3S C7 C1 SING N N 8 M3S C1 H1 SING N N 9 M3S C1 H1A SING N N 10 M3S C1 H1B SING N N 11 M3S C5 C6 SING Y N 12 M3S C6 H6 SING N N 13 M3S C4 C5 DOUB Y N 14 M3S C5 H5 SING N N 15 M3S C4 C3 SING Y N 16 M3S C4 H4 SING N N 17 M3S C8 C3 SING N N 18 M3S O9 C8 DOUB N N 19 M3S C8 O10 SING N N 20 M3S O10 HO10 SING N N 21 M3S C13 H13 SING N N 22 M3S C13 H13A SING N N 23 M3S C13 H13B SING N N 24 # 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 M3S SMILES ACDLabs 10.04 "O=C(Oc1c(cccc1C)C(=O)O)C" M3S SMILES_CANONICAL CACTVS 3.341 "CC(=O)Oc1c(C)cccc1C(O)=O" M3S SMILES CACTVS 3.341 "CC(=O)Oc1c(C)cccc1C(O)=O" M3S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1OC(=O)C)C(=O)O" M3S SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1OC(=O)C)C(=O)O" M3S InChI InChI 1.03 "InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)" M3S InChIKey InChI 1.03 XRBMKGUDDJPAMH-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 M3S "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetyloxy)-3-methylbenzoic acid" M3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-acetyloxy-3-methyl-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 M3S "Create component" 2008-11-26 RCSB M3S "Modify aromatic_flag" 2011-06-04 RCSB M3S "Modify descriptor" 2011-06-04 RCSB #