data_6ZU # _chem_comp.id 6ZU _chem_comp.name "3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-03 _chem_comp.pdbx_modified_date 2017-03-03 _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 344.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZU _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 5L2N _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 6ZU C2 C1 C 0 1 Y N N 35.785 -16.334 16.340 -0.630 -0.113 1.074 C2 6ZU 1 6ZU C4 C2 C 0 1 Y N N 36.074 -17.816 14.368 -1.070 2.020 -0.006 C4 6ZU 2 6ZU C5 C3 C 0 1 Y N N 34.678 -17.788 14.196 -2.403 1.729 -0.022 C5 6ZU 3 6ZU C6 C4 C 0 1 Y N N 33.862 -17.026 15.066 -2.870 0.528 0.508 C6 6ZU 4 6ZU O17 O1 O 0 1 N N N 37.867 -14.824 18.743 2.317 -1.563 2.121 O17 6ZU 5 6ZU C8 C5 C 0 1 N N N 37.572 -15.523 17.732 1.564 -0.738 1.635 C8 6ZU 6 6ZU O7 O2 O 0 1 N N N 36.266 -15.624 17.389 0.247 -0.994 1.602 O7 6ZU 7 6ZU C9 C6 C 0 1 N N N 38.575 -16.253 16.895 2.098 0.461 1.120 C9 6ZU 8 6ZU C18 C7 C 0 1 N N N 40.034 -16.171 17.268 3.583 0.711 1.175 C18 6ZU 9 6ZU C19 C8 C 0 1 Y N N 40.870 -15.171 16.496 4.241 0.094 -0.032 C19 6ZU 10 6ZU C24 C9 C 0 1 Y N N 40.618 -13.800 16.630 4.453 0.853 -1.168 C24 6ZU 11 6ZU C23 C10 C 0 1 Y N N 41.415 -12.893 15.930 5.056 0.287 -2.276 C23 6ZU 12 6ZU C22 C11 C 0 1 Y N N 42.472 -13.329 15.119 5.448 -1.039 -2.247 C22 6ZU 13 6ZU C21 C12 C 0 1 Y N N 42.723 -14.696 14.988 5.236 -1.798 -1.112 C21 6ZU 14 6ZU C20 C13 C 0 1 Y N N 41.929 -15.606 15.687 4.639 -1.230 -0.002 C20 6ZU 15 6ZU C10 C14 C 0 1 N N N 38.124 -17.047 15.723 1.271 1.390 0.574 C10 6ZU 16 6ZU C16 C15 C 0 1 N N N 39.132 -17.804 14.868 1.816 2.679 0.015 C16 6ZU 17 6ZU C3 C16 C 0 1 Y N N 36.677 -17.099 15.418 -0.165 1.104 0.543 C3 6ZU 18 6ZU C1 C17 C 0 1 Y N N 34.415 -16.341 16.135 -1.988 -0.390 1.054 C1 6ZU 19 6ZU O11 O3 O 0 1 N N N 32.484 -17.000 14.960 -4.199 0.253 0.484 O11 6ZU 20 6ZU S12 S1 S 0 1 N N N 31.640 -15.959 14.202 -4.657 -0.479 -0.769 S12 6ZU 21 6ZU O13 O4 O 0 1 N N N 30.267 -16.437 14.135 -6.076 -0.427 -0.707 O13 6ZU 22 6ZU O14 O5 O 0 1 N N N 32.130 -15.833 12.835 -3.946 0.153 -1.824 O14 6ZU 23 6ZU C15 C18 C 0 1 N N N 31.864 -14.653 15.187 -4.073 -2.181 -0.539 C15 6ZU 24 6ZU H1 H1 H 0 1 N N N 36.687 -18.391 13.690 -0.715 2.954 -0.414 H1 6ZU 25 6ZU H2 H2 H 0 1 N N N 34.225 -18.352 13.394 -3.101 2.436 -0.445 H2 6ZU 26 6ZU H3 H3 H 0 1 N N N 40.476 -17.167 17.114 3.771 1.785 1.182 H3 6ZU 27 6ZU H4 H4 H 0 1 N N N 40.093 -15.905 18.334 3.994 0.264 2.080 H4 6ZU 28 6ZU H5 H5 H 0 1 N N N 39.818 -13.450 17.266 4.147 1.888 -1.190 H5 6ZU 29 6ZU H6 H6 H 0 1 N N N 41.214 -11.835 16.015 5.221 0.880 -3.163 H6 6ZU 30 6ZU H7 H7 H 0 1 N N N 43.089 -12.611 14.598 5.919 -1.481 -3.113 H7 6ZU 31 6ZU H8 H8 H 0 1 N N N 43.523 -15.046 14.352 5.542 -2.834 -1.090 H8 6ZU 32 6ZU H9 H9 H 0 1 N N N 42.134 -16.663 15.603 4.473 -1.823 0.885 H9 6ZU 33 6ZU H10 H10 H 0 1 N N N 40.146 -17.635 15.260 2.142 2.520 -1.013 H10 6ZU 34 6ZU H11 H11 H 0 1 N N N 38.902 -18.879 14.896 1.038 3.441 0.036 H11 6ZU 35 6ZU H12 H12 H 0 1 N N N 39.076 -17.444 13.830 2.663 3.007 0.618 H12 6ZU 36 6ZU H13 H13 H 0 1 N N N 33.771 -15.806 16.817 -2.358 -1.319 1.463 H13 6ZU 37 6ZU H14 H14 H 0 1 N N N 31.454 -14.871 16.184 -4.519 -2.600 0.363 H14 6ZU 38 6ZU H15 H15 H 0 1 N N N 32.939 -14.438 15.271 -4.360 -2.784 -1.400 H15 6ZU 39 6ZU H16 H16 H 0 1 N N N 31.348 -13.780 14.761 -2.987 -2.182 -0.440 H16 6ZU 40 # 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 6ZU O14 S12 DOUB N N 1 6ZU O13 S12 DOUB N N 2 6ZU C5 C4 DOUB Y N 3 6ZU C5 C6 SING Y N 4 6ZU S12 O11 SING N N 5 6ZU S12 C15 SING N N 6 6ZU C4 C3 SING Y N 7 6ZU C16 C10 SING N N 8 6ZU O11 C6 SING N N 9 6ZU C21 C22 DOUB Y N 10 6ZU C21 C20 SING Y N 11 6ZU C6 C1 DOUB Y N 12 6ZU C22 C23 SING Y N 13 6ZU C3 C10 SING N N 14 6ZU C3 C2 DOUB Y N 15 6ZU C20 C19 DOUB Y N 16 6ZU C10 C9 DOUB N N 17 6ZU C23 C24 DOUB Y N 18 6ZU C1 C2 SING Y N 19 6ZU C2 O7 SING N N 20 6ZU C19 C24 SING Y N 21 6ZU C19 C18 SING N N 22 6ZU C9 C18 SING N N 23 6ZU C9 C8 SING N N 24 6ZU O7 C8 SING N N 25 6ZU C8 O17 DOUB N N 26 6ZU C4 H1 SING N N 27 6ZU C5 H2 SING N N 28 6ZU C18 H3 SING N N 29 6ZU C18 H4 SING N N 30 6ZU C24 H5 SING N N 31 6ZU C23 H6 SING N N 32 6ZU C22 H7 SING N N 33 6ZU C21 H8 SING N N 34 6ZU C20 H9 SING N N 35 6ZU C16 H10 SING N N 36 6ZU C16 H11 SING N N 37 6ZU C16 H12 SING N N 38 6ZU C1 H13 SING N N 39 6ZU C15 H14 SING N N 40 6ZU C15 H15 SING N N 41 6ZU C15 H16 SING N N 42 # 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 6ZU SMILES ACDLabs 12.01 "c23OC(=O)C(Cc1ccccc1)=C(C)c2ccc(c3)OS(C)(=O)=O" 6ZU InChI InChI 1.03 "InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3" 6ZU InChIKey InChI 1.03 FNVRQJZWEFVUOH-UHFFFAOYSA-N 6ZU SMILES_CANONICAL CACTVS 3.385 "CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13" 6ZU SMILES CACTVS 3.385 "CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13" 6ZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3" 6ZU SMILES "OpenEye OEToolkits" 2.0.5 "CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3" # 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 6ZU "SYSTEMATIC NAME" ACDLabs 12.01 "3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate" 6ZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[4-methyl-2-oxidanylidene-3-(phenylmethyl)chromen-7-yl] methanesulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZU "Create component" 2016-08-03 RCSB 6ZU "Initial release" 2017-03-08 RCSB #