data_O9P # _chem_comp.id O9P _chem_comp.name "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-19 _chem_comp.pdbx_modified_date 2020-03-27 _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 364.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O9P _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 6PDC _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 O9P C10 C1 C 0 1 N N N -8.741 16.430 -15.322 1.896 4.622 0.131 C10 O9P 1 O9P C13 C2 C 0 1 N N N -5.217 10.804 -17.995 0.745 -1.737 -0.419 C13 O9P 2 O9P C20 C3 C 0 1 Y N N -2.565 8.500 -21.140 -3.393 0.039 0.161 C20 O9P 3 O9P C21 C4 C 0 1 Y N N -1.415 7.832 -21.546 -4.328 0.438 -0.774 C21 O9P 4 O9P C22 C5 C 0 1 Y N N -0.863 8.083 -22.791 -4.712 1.765 -0.845 C22 O9P 5 O9P C24 C6 C 0 1 Y N N -2.625 9.664 -23.238 -3.224 2.292 0.955 C24 O9P 6 O9P C01 C7 C 0 1 N N N -7.386 13.859 -21.359 5.684 -1.585 0.300 C01 O9P 7 O9P C02 C8 C 0 1 Y N N -7.153 13.466 -19.915 4.361 -0.880 0.153 C02 O9P 8 O9P C03 C9 C 0 1 Y N N -6.333 12.378 -19.635 3.208 -1.614 -0.057 C03 O9P 9 O9P C05 C10 C 0 1 Y N N -6.107 11.985 -18.315 1.980 -0.959 -0.194 C05 O9P 10 O9P C06 C11 C 0 1 Y N N -6.703 12.681 -17.278 1.926 0.434 -0.117 C06 O9P 11 O9P C07 C12 C 0 1 Y N N -7.514 13.768 -17.552 3.087 1.157 0.094 C07 O9P 12 O9P C09 C13 C 0 1 N N N -8.300 15.814 -16.646 1.755 3.125 0.021 C09 O9P 13 O9P C11 C14 C 0 1 N N N -8.810 15.702 -14.196 1.281 5.402 -0.722 C11 O9P 14 O9P C12 C15 C 0 1 Y N N -7.753 14.170 -18.875 4.302 0.499 0.234 C12 O9P 15 O9P C23 C16 C 0 1 Y N N -1.468 9.002 -23.637 -4.160 2.691 0.019 C23 O9P 16 O9P C25 C17 C 0 1 Y N N -3.175 9.418 -21.982 -2.845 0.964 1.030 C25 O9P 17 O9P F04 F1 F 0 1 N N N -5.777 11.695 -20.638 3.268 -2.961 -0.131 F04 O9P 18 O9P N15 N1 N 0 1 N N N -4.056 10.563 -18.788 -0.437 -1.103 -0.550 N15 O9P 19 O9P N16 N2 N 0 1 N N N -3.195 9.500 -18.556 -1.608 -1.841 -0.763 N16 O9P 20 O9P O08 O1 O 0 1 N N N -8.082 14.437 -16.465 3.038 2.514 0.168 O08 O9P 21 O9P O14 O2 O 0 1 N N N -5.498 10.080 -17.056 0.795 -2.950 -0.485 O14 O9P 22 O9P O18 O3 O 0 1 N N N -4.620 7.748 -19.689 -2.414 -1.858 1.569 O18 O9P 23 O9P O19 O4 O 0 1 N N N -2.611 7.038 -18.964 -3.967 -2.408 -0.310 O19 O9P 24 O9P S17 S1 S 0 1 N N N -3.262 8.171 -19.534 -2.903 -1.651 0.251 S17 O9P 25 O9P H1 H1 H 0 1 N N N -9.004 17.477 -15.290 2.501 5.050 0.917 H1 O9P 26 O9P H2 H2 H 0 1 N N N -0.950 7.114 -20.887 -4.760 -0.285 -1.450 H2 O9P 27 O9P H3 H3 H 0 1 N N N 0.033 7.567 -23.102 -5.443 2.077 -1.577 H3 O9P 28 O9P H4 H4 H 0 1 N N N -3.098 10.371 -23.904 -2.796 3.014 1.634 H4 O9P 29 O9P H5 H5 H 0 1 N N N -8.263 13.321 -21.749 6.149 -1.694 -0.680 H5 O9P 30 O9P H6 H6 H 0 1 N N N -7.564 14.943 -21.420 6.337 -1.001 0.949 H6 O9P 31 O9P H7 H7 H 0 1 N N N -6.500 13.599 -21.957 5.524 -2.571 0.737 H7 O9P 32 O9P H8 H8 H 0 1 N N N -6.535 12.376 -16.256 0.981 0.946 -0.222 H8 O9P 33 O9P H9 H9 H 0 1 N N N -7.369 16.293 -16.983 1.088 2.764 0.804 H9 O9P 34 O9P H10 H10 H 0 1 N N N -9.084 15.966 -17.402 1.341 2.871 -0.955 H10 O9P 35 O9P H11 H11 H 0 1 N N N -9.126 16.164 -13.272 1.379 6.475 -0.640 H11 O9P 36 O9P H12 H12 H 0 1 N N N -8.550 14.654 -14.214 0.676 4.974 -1.507 H12 O9P 37 O9P H13 H13 H 0 1 N N N -8.394 15.014 -19.083 5.205 1.066 0.402 H13 O9P 38 O9P H14 H14 H 0 1 N N N -1.040 9.204 -24.608 -4.456 3.728 -0.039 H14 O9P 39 O9P H15 H15 H 0 1 N N N -4.068 9.937 -21.667 -2.114 0.652 1.761 H15 O9P 40 O9P H16 H16 H 0 1 N N N -3.854 11.187 -19.543 -0.477 -0.135 -0.496 H16 O9P 41 O9P H17 H17 H 0 1 N N N -3.368 9.184 -17.623 -1.661 -2.464 -1.505 H17 O9P 42 # # 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 O9P C23 C24 DOUB Y N 1 O9P C23 C22 SING Y N 2 O9P C24 C25 SING Y N 3 O9P C22 C21 DOUB Y N 4 O9P C25 C20 DOUB Y N 5 O9P C21 C20 SING Y N 6 O9P C01 C02 SING N N 7 O9P C20 S17 SING N N 8 O9P F04 C03 SING N N 9 O9P C02 C03 DOUB Y N 10 O9P C02 C12 SING Y N 11 O9P O18 S17 DOUB N N 12 O9P C03 C05 SING Y N 13 O9P S17 O19 DOUB N N 14 O9P S17 N16 SING N N 15 O9P C12 C07 DOUB Y N 16 O9P N15 N16 SING N N 17 O9P N15 C13 SING N N 18 O9P C05 C13 SING N N 19 O9P C05 C06 DOUB Y N 20 O9P C13 O14 DOUB N N 21 O9P C07 C06 SING Y N 22 O9P C07 O08 SING N N 23 O9P C09 O08 SING N N 24 O9P C09 C10 SING N N 25 O9P C10 C11 DOUB N N 26 O9P C10 H1 SING N N 27 O9P C21 H2 SING N N 28 O9P C22 H3 SING N N 29 O9P C24 H4 SING N N 30 O9P C01 H5 SING N N 31 O9P C01 H6 SING N N 32 O9P C01 H7 SING N N 33 O9P C06 H8 SING N N 34 O9P C09 H9 SING N N 35 O9P C09 H10 SING N N 36 O9P C11 H11 SING N N 37 O9P C11 H12 SING N N 38 O9P C12 H13 SING N N 39 O9P C23 H14 SING N N 40 O9P C25 H15 SING N N 41 O9P N15 H16 SING N N 42 O9P N16 H17 SING N N 43 # # 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 O9P SMILES ACDLabs 12.01 "[C@H](=C)COc2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F" O9P InChI InChI 1.03 "InChI=1S/C17H17FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h3-8,10-11,20H,1,9H2,2H3,(H,19,21)" O9P InChIKey InChI 1.03 FEYQZXJYMGGAIM-UHFFFAOYSA-N O9P SMILES_CANONICAL CACTVS 3.385 "Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=O)c2ccccc2" O9P SMILES CACTVS 3.385 "Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=O)c2ccccc2" O9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OCC=C" O9P SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OCC=C" # # 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 O9P "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide" O9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-prop-2-enoxy-benzohydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O9P "Create component" 2019-06-19 RCSB O9P "Initial release" 2020-04-01 RCSB ##