data_VM7 # _chem_comp.id VM7 _chem_comp.name "3-(3-methylsulfonylphenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 276.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VM7 _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 5QAI _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 VM7 C C1 C 0 1 N N N 97.112 254.386 6.879 4.919 -0.458 -0.032 C VM7 1 VM7 O O1 O 0 1 N N N 97.642 254.459 5.747 4.924 -1.673 -0.043 O VM7 2 VM7 C1 C2 C 0 1 Y N N 96.580 253.042 7.309 3.637 0.275 -0.005 C1 VM7 3 VM7 C10 C3 C 0 1 Y N N 97.797 249.118 5.647 -0.067 -1.857 -0.000 C10 VM7 4 VM7 C11 C4 C 0 1 Y N N 95.607 250.559 8.081 1.235 1.668 0.045 C11 VM7 5 VM7 C12 C5 C 0 1 Y N N 95.460 251.652 8.917 2.432 2.358 0.038 C12 VM7 6 VM7 C13 C6 C 0 1 Y N N 95.947 252.888 8.536 3.630 1.672 0.013 C13 VM7 7 VM7 C2 C7 C 0 1 Y N N 96.725 251.937 6.478 2.431 -0.424 -0.004 C2 VM7 8 VM7 C3 C8 C 0 1 Y N N 96.253 250.680 6.852 1.229 0.274 0.021 C3 VM7 9 VM7 C4 C9 C 0 1 Y N N 96.500 249.492 5.995 -0.059 -0.463 0.023 C4 VM7 10 VM7 C5 C10 C 0 1 Y N N 95.441 248.675 5.598 -1.264 0.235 0.048 C5 VM7 11 VM7 C6 C11 C 0 1 Y N N 95.696 247.497 4.912 -2.459 -0.456 0.049 C6 VM7 12 VM7 C7 C12 C 0 1 N N N 94.769 245.770 2.940 -4.396 0.682 -1.667 C7 VM7 13 VM7 C8 C13 C 0 1 Y N N 96.988 247.129 4.576 -2.462 -1.839 0.026 C8 VM7 14 VM7 C9 C14 C 0 1 Y N N 98.036 247.951 4.946 -1.268 -2.537 -0.004 C9 VM7 15 VM7 O1 O2 O 0 1 N N N 94.331 245.351 5.464 -4.900 -0.481 0.681 O1 VM7 16 VM7 O2 O3 O 0 1 N N N 93.166 247.223 4.371 -3.662 1.661 0.704 O2 VM7 17 VM7 O3 O4 O 0 1 N N N 96.977 255.356 7.669 6.083 0.219 -0.039 O3 VM7 18 VM7 S S1 S 0 1 N N N 94.350 246.424 4.511 -3.985 0.425 0.081 S VM7 19 VM7 H7 H1 H 0 1 N N N 98.627 249.749 5.929 0.864 -2.403 -0.020 H7 VM7 20 VM7 H8 H2 H 0 1 N N N 95.216 249.599 8.385 0.302 2.211 0.064 H8 VM7 21 VM7 H9 H3 H 0 1 N N N 94.964 251.539 9.869 2.431 3.438 0.052 H9 VM7 22 VM7 H10 H4 H 0 1 N N N 95.835 253.737 9.194 4.563 2.216 0.009 H10 VM7 23 VM7 H H5 H 0 1 N N N 97.214 252.055 5.522 2.431 -1.504 -0.023 H VM7 24 VM7 H1 H6 H 0 1 N N N 94.424 248.960 5.825 -1.264 1.315 0.066 H1 VM7 25 VM7 H3 H7 H 0 1 N N N 95.676 245.154 3.029 -3.603 1.257 -2.146 H3 VM7 26 VM7 H4 H8 H 0 1 N N N 93.940 245.150 2.568 -4.494 -0.284 -2.163 H4 VM7 27 VM7 H2 H9 H 0 1 N N N 94.954 246.595 2.237 -5.337 1.227 -1.743 H2 VM7 28 VM7 H5 H10 H 0 1 N N N 97.174 246.214 4.033 -3.399 -2.375 0.027 H5 VM7 29 VM7 H6 H11 H 0 1 N N N 99.048 247.680 4.686 -1.275 -3.617 -0.022 H6 VM7 30 VM7 H11 H12 H 0 1 N N N 97.337 256.141 7.272 6.896 -0.304 -0.057 H11 VM7 31 # 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 VM7 C7 S SING N N 1 VM7 O2 S DOUB N N 2 VM7 S C6 SING N N 3 VM7 S O1 DOUB N N 4 VM7 C8 C6 DOUB Y N 5 VM7 C8 C9 SING Y N 6 VM7 C6 C5 SING Y N 7 VM7 C9 C10 DOUB Y N 8 VM7 C5 C4 DOUB Y N 9 VM7 C10 C4 SING Y N 10 VM7 O C DOUB N N 11 VM7 C4 C3 SING N N 12 VM7 C2 C3 DOUB Y N 13 VM7 C2 C1 SING Y N 14 VM7 C3 C11 SING Y N 15 VM7 C C1 SING N N 16 VM7 C O3 SING N N 17 VM7 C1 C13 DOUB Y N 18 VM7 C11 C12 DOUB Y N 19 VM7 C13 C12 SING Y N 20 VM7 C10 H7 SING N N 21 VM7 C11 H8 SING N N 22 VM7 C12 H9 SING N N 23 VM7 C13 H10 SING N N 24 VM7 C2 H SING N N 25 VM7 C5 H1 SING N N 26 VM7 C7 H3 SING N N 27 VM7 C7 H4 SING N N 28 VM7 C7 H2 SING N N 29 VM7 C8 H5 SING N N 30 VM7 C9 H6 SING N N 31 VM7 O3 H11 SING N N 32 # 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 VM7 InChI InChI 1.03 "InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)" VM7 InChIKey InChI 1.03 CRFKLEDBWMGUED-UHFFFAOYSA-N VM7 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O" VM7 SMILES CACTVS 3.385 "C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O" VM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O" VM7 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=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 VM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-methylsulfonylphenyl)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 VM7 "Create component" 2017-07-27 RCSB VM7 "Initial release" 2018-01-10 RCSB #