data_S7B # _chem_comp.id S7B _chem_comp.name "2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _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 220.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7B _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 3F28 _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 S7B C1 C1 C 0 1 Y N N -10.432 39.609 4.901 -1.591 0.485 0.061 C1 S7B 1 S7B C16 C16 C 0 1 Y N N -10.546 40.830 5.574 -2.853 0.107 -0.404 C16 S7B 2 S7B C15 C15 C 0 1 Y N N -10.537 42.038 4.853 -3.161 -1.229 -0.544 C15 S7B 3 S7B C14 C14 C 0 1 Y N N -10.341 42.024 3.463 -2.224 -2.200 -0.227 C14 S7B 4 S7B C12 C12 C 0 1 Y N N -10.233 40.795 2.791 -0.974 -1.839 0.234 C12 S7B 5 S7B C13 C13 C 0 1 N N N -10.086 40.714 1.264 0.038 -2.903 0.577 C13 S7B 6 S7B C5 C5 C 0 1 Y N N -10.283 39.592 3.508 -0.644 -0.500 0.376 C5 S7B 7 S7B O6 O6 O 0 1 N N N -10.150 38.400 2.778 0.585 -0.144 0.828 O6 S7B 8 S7B C7 C7 C 0 1 N N N -8.930 37.837 2.870 1.546 0.034 -0.094 C7 S7B 9 S7B O11 O11 O 0 1 N N N -8.126 38.152 3.735 1.296 -0.122 -1.265 O11 S7B 10 S7B C8 C8 C 0 1 N N N -8.574 36.747 1.909 2.935 0.430 0.334 C8 S7B 11 S7B C10 C10 C 0 1 N N N -8.772 36.971 0.406 3.986 0.616 -0.763 C10 S7B 12 S7B C9 C9 C 0 1 N N N -9.791 36.127 1.228 4.049 -0.604 0.159 C9 S7B 13 S7B C2 C2 C 0 1 N N N -10.475 38.329 5.719 -1.255 1.913 0.214 C2 S7B 14 S7B O4 O4 O 0 1 N N N -9.758 38.209 6.740 -2.165 2.856 -0.095 O4 S7B 15 S7B O3 O3 O 0 1 N N N -11.201 37.371 5.334 -0.156 2.238 0.619 O3 S7B 16 S7B H16 H16 H 0 1 N N N -10.641 40.845 6.650 -3.586 0.860 -0.652 H16 S7B 17 S7B H15 H15 H 0 1 N N N -10.681 42.976 5.369 -4.137 -1.521 -0.903 H15 S7B 18 S7B H14 H14 H 0 1 N N N -10.274 42.952 2.914 -2.474 -3.244 -0.340 H14 S7B 19 S7B H13 H13 H 0 1 N N N -11.083 40.695 0.800 0.631 -3.138 -0.307 H13 S7B 20 S7B H13A H13A H 0 0 N N N -9.530 41.592 0.902 0.693 -2.540 1.368 H13A S7B 21 S7B H13B H13B H 0 0 N N N -9.539 39.798 0.997 -0.480 -3.800 0.916 H13B S7B 22 S7B H8 H8 H 0 1 N N N -7.709 36.399 2.492 2.991 1.088 1.201 H8 S7B 23 S7B H10 H10 H 0 1 N N N -8.898 37.893 -0.181 3.672 0.452 -1.794 H10 S7B 24 S7B H10A H10A H 0 0 N N N -8.174 36.831 -0.506 4.733 1.396 -0.618 H10A S7B 25 S7B H9 H9 H 0 1 N N N -10.109 35.079 1.129 4.838 -0.626 0.911 H9 S7B 26 S7B H9A H9A H 0 1 N N N -10.879 36.132 1.389 3.777 -1.571 -0.265 H9A S7B 27 S7B HO4 HO4 H 0 1 N N N -9.874 37.341 7.109 -1.899 3.779 0.022 HO4 S7B 28 # 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 S7B C5 C1 DOUB Y N 1 S7B C1 C16 SING Y N 2 S7B C1 C2 SING N N 3 S7B C15 C16 DOUB Y N 4 S7B C16 H16 SING N N 5 S7B C14 C15 SING Y N 6 S7B C15 H15 SING N N 7 S7B C12 C14 DOUB Y N 8 S7B C14 H14 SING N N 9 S7B C13 C12 SING N N 10 S7B C12 C5 SING Y N 11 S7B C13 H13 SING N N 12 S7B C13 H13A SING N N 13 S7B C13 H13B SING N N 14 S7B O6 C5 SING N N 15 S7B O6 C7 SING N N 16 S7B C8 C7 SING N N 17 S7B C7 O11 DOUB N N 18 S7B C10 C8 SING N N 19 S7B C9 C8 SING N N 20 S7B C8 H8 SING N N 21 S7B C10 C9 SING N N 22 S7B C10 H10 SING N N 23 S7B C10 H10A SING N N 24 S7B C9 H9 SING N N 25 S7B C9 H9A SING N N 26 S7B O3 C2 DOUB N N 27 S7B C2 O4 SING N N 28 S7B O4 HO4 SING N N 29 # 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 S7B SMILES ACDLabs 10.04 "O=C(Oc1c(cccc1C(=O)O)C)C2CC2" S7B SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(C(O)=O)c1OC(=O)C2CC2" S7B SMILES CACTVS 3.341 "Cc1cccc(C(O)=O)c1OC(=O)C2CC2" S7B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1OC(=O)C2CC2)C(=O)O" S7B SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1OC(=O)C2CC2)C(=O)O" S7B InChI InChI 1.03 "InChI=1S/C12H12O4/c1-7-3-2-4-9(11(13)14)10(7)16-12(15)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,13,14)" S7B InChIKey InChI 1.03 RHIRFUJRCDAPMZ-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 S7B "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid" S7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-cyclopropylcarbonyloxy-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 S7B "Create component" 2008-11-04 RCSB S7B "Modify aromatic_flag" 2011-06-04 RCSB S7B "Modify descriptor" 2011-06-04 RCSB #