data_MSB # _chem_comp.id MSB _chem_comp.name 1-METHYLOXY-4-SULFONE-BENZENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O3 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 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 172.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MSB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BM6 _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 MSB S S S 0 1 N N N -1.847 2.164 0.070 1.746 -1.107 4.421 S MSB 1 MSB OB1 OB1 O 0 1 N N N -1.434 3.192 0.966 2.579 -2.207 4.866 OB1 MSB 2 MSB OB2 OB2 O 0 1 N N N -3.203 2.171 -0.354 0.356 -0.981 4.818 OB2 MSB 3 MSB CG CG C 0 1 Y N N -0.849 2.184 -1.369 1.800 -1.079 2.676 CG MSB 4 MSB CD1 CD1 C 0 1 Y N N -1.451 1.984 -2.606 0.764 -0.484 1.955 CD1 MSB 5 MSB CD2 CD2 C 0 1 Y N N 0.519 2.409 -1.269 2.878 -1.652 2.002 CD2 MSB 6 MSB CE1 CE1 C 0 1 Y N N -0.680 2.017 -3.766 0.807 -0.463 0.561 CE1 MSB 7 MSB CE2 CE2 C 0 1 Y N N 1.304 2.434 -2.428 2.921 -1.631 0.608 CE2 MSB 8 MSB CZ CZ C 0 1 Y N N 0.699 2.242 -3.680 1.885 -1.036 -0.112 CZ MSB 9 MSB OH OH O 0 1 N N N 1.455 2.285 -4.830 1.927 -1.016 -1.473 OH MSB 10 MSB CH CH C 0 1 N N N 0.867 2.978 -5.922 0.834 -0.393 -2.146 CH MSB 11 MSB HD1 HD1 H 0 1 N N N -2.516 1.800 -2.660 -0.081 -0.034 2.470 HD1 MSB 12 MSB HD2 HD2 H 0 1 N N N 0.969 2.544 -0.295 3.690 -2.118 2.553 HD2 MSB 13 MSB HE1 HE1 H 0 1 N N N -1.143 1.862 -4.730 -0.004 0.002 0.005 HE1 MSB 14 MSB HE2 HE2 H 0 1 N N N 2.367 2.610 -2.359 3.764 -2.079 0.089 HE2 MSB 15 MSB HH1 1HH H 0 1 N N N 1.639 3.297 -6.605 0.216 -1.157 -2.624 HH1 MSB 16 MSB HH2 2HH H 0 1 N N N 0.179 2.321 -6.436 1.217 0.303 -2.897 HH2 MSB 17 MSB HH3 3HH H 0 1 N N N 0.338 3.843 -5.557 0.233 0.156 -1.417 HH3 MSB 18 MSB HS1 HS1 H 0 1 N N N -1.709 1.088 0.786 2.351 0.009 4.876 HS1 MSB 19 # 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 MSB S OB1 DOUB N N 1 MSB S OB2 DOUB N N 2 MSB S CG SING N N 3 MSB CG CD1 DOUB Y N 4 MSB CG CD2 SING Y N 5 MSB CD1 CE1 SING Y N 6 MSB CD1 HD1 SING N N 7 MSB CD2 CE2 DOUB Y N 8 MSB CD2 HD2 SING N N 9 MSB CE1 CZ DOUB Y N 10 MSB CE1 HE1 SING N N 11 MSB CE2 CZ SING Y N 12 MSB CE2 HE2 SING N N 13 MSB CZ OH SING N N 14 MSB OH CH SING N N 15 MSB CH HH1 SING N N 16 MSB CH HH2 SING N N 17 MSB CH HH3 SING N N 18 MSB HS1 S SING N N 19 # 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 MSB SMILES ACDLabs 10.04 "4-(dioxidosulfanyl)phenyl methyl ether" MSB SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[SH](=O)=O" MSB SMILES CACTVS 3.341 "COc1ccc(cc1)[SH](=O)=O" MSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)=O" MSB SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)=O" MSB InChI InChI 1.03 "InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3" MSB InChIKey InChI 1.03 XUNSZADDFLWFOL-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 MSB "SYSTEMATIC NAME" ACDLabs 10.04 "1-(dioxidosulfanyl)-4-methoxybenzene" MSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methoxy-4-sulfino-benzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MSB "Create component" 1999-07-08 RCSB MSB "Modify descriptor" 2011-06-04 RCSB #