data_O9D # _chem_comp.id O9D _chem_comp.name "5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 352.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O9D _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 6PD8 _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 O9D C10 C1 C 0 1 Y N N 6.151 -12.016 -18.176 2.050 -0.698 -0.197 C10 O9D 1 O9D C20 C2 C 0 1 Y N N 3.037 -9.532 -22.097 -4.311 0.419 -0.814 C20 O9D 2 O9D C21 C3 C 0 1 Y N N 2.386 -9.759 -23.293 -4.753 1.723 -0.936 C21 O9D 3 O9D C22 C4 C 0 1 Y N N 1.327 -8.966 -23.691 -4.241 2.706 -0.109 C22 O9D 4 O9D C24 C5 C 0 1 Y N N 1.560 -7.683 -21.666 -2.843 1.081 0.957 C24 O9D 5 O9D C01 C6 C 0 1 N N N 8.570 -16.339 -14.793 1.743 4.906 -0.104 C01 O9D 6 O9D C02 C7 C 0 1 N N N 8.431 -15.796 -16.116 1.661 3.379 -0.152 C02 O9D 7 O9D C04 C8 C 0 1 Y N N 7.566 -13.785 -17.254 3.071 1.470 -0.003 C04 O9D 8 O9D C05 C9 C 0 1 Y N N 7.828 -14.248 -18.544 4.313 0.868 0.155 C05 O9D 9 O9D C06 C10 C 0 1 Y N N 7.253 -13.604 -19.659 4.427 -0.509 0.132 C06 O9D 10 O9D C07 C11 C 0 1 N N N 7.528 -14.097 -21.026 5.779 -1.154 0.299 C07 O9D 11 O9D C08 C12 C 0 1 Y N N 6.408 -12.483 -19.465 3.304 -1.297 -0.043 C08 O9D 12 O9D C11 C13 C 0 1 Y N N 6.714 -12.650 -17.081 1.940 0.693 -0.179 C11 O9D 13 O9D C12 C14 C 0 1 N N N 5.245 -10.807 -17.933 0.847 -1.534 -0.384 C12 O9D 14 O9D C19 C15 C 0 1 Y N N 2.612 -8.478 -21.282 -3.358 0.097 0.134 C19 O9D 15 O9D C23 C16 C 0 1 Y N N 0.921 -7.929 -22.872 -3.288 2.384 0.839 C23 O9D 16 O9D F09 F1 F 0 1 N N N 5.850 -11.849 -20.556 3.418 -2.643 -0.064 F09 O9D 17 O9D N14 N1 N 0 1 N N N 4.131 -10.553 -18.822 -0.360 -0.954 -0.538 N14 O9D 18 O9D N15 N2 N 0 1 N N N 3.256 -9.486 -18.690 -1.501 -1.747 -0.716 N15 O9D 19 O9D O03 O1 O 0 1 N N N 8.143 -14.418 -16.031 2.968 2.826 0.016 O03 O9D 20 O9D O13 O2 O 0 1 N N N 5.457 -10.115 -17.047 0.945 -2.746 -0.400 O13 O9D 21 O9D O17 O3 O 0 1 N N N 2.904 -6.930 -19.058 -2.302 -1.697 1.618 O17 O9D 22 O9D O18 O4 O 0 1 N N N 4.791 -7.811 -19.849 -3.835 -2.388 -0.231 O18 O9D 23 O9D S16 S1 S 0 1 N N N 3.436 -8.153 -19.693 -2.801 -1.566 0.294 S16 O9D 24 O9D H1 H1 H 0 1 N N N 3.863 -10.159 -21.795 -4.714 -0.350 -1.457 H1 O9D 25 O9D H2 H2 H 0 1 N N N 2.710 -10.570 -23.928 -5.497 1.975 -1.677 H2 O9D 26 O9D H3 H3 H 0 1 N N N 0.824 -9.153 -24.628 -4.585 3.725 -0.204 H3 O9D 27 O9D H4 H4 H 0 1 N N N 1.233 -6.872 -21.033 -2.099 0.830 1.699 H4 O9D 28 O9D H5 H5 H 0 1 N N N 8.795 -17.414 -14.859 0.746 5.328 -0.231 H5 O9D 29 O9D H6 H6 H 0 1 N N N 9.390 -15.825 -14.270 2.149 5.218 0.859 H6 O9D 30 O9D H7 H7 H 0 1 N N N 7.632 -16.194 -14.237 2.393 5.260 -0.904 H7 O9D 31 O9D H8 H8 H 0 1 N N N 7.611 -16.310 -16.639 1.011 3.024 0.648 H8 O9D 32 O9D H9 H9 H 0 1 N N N 9.369 -15.941 -16.672 1.255 3.067 -1.114 H9 O9D 33 O9D H10 H10 H 0 1 N N N 8.473 -15.102 -18.689 5.193 1.478 0.291 H10 O9D 34 O9D H11 H11 H 0 1 N N N 8.418 -13.590 -21.427 6.243 -1.281 -0.679 H11 O9D 35 O9D H12 H12 H 0 1 N N N 7.707 -15.182 -20.995 6.410 -0.519 0.921 H12 O9D 36 O9D H13 H13 H 0 1 N N N 6.664 -13.886 -21.673 5.661 -2.127 0.775 H13 O9D 37 O9D H14 H14 H 0 1 N N N 6.507 -12.283 -16.086 0.975 1.162 -0.301 H14 O9D 38 O9D H15 H15 H 0 1 N N N 0.095 -7.302 -23.175 -2.888 3.152 1.485 H15 O9D 39 O9D H16 H16 H 0 1 N N N 3.983 -11.188 -19.580 -0.439 0.013 -0.526 H16 O9D 40 O9D H17 H17 H 0 1 N N N 3.336 -9.157 -17.749 -1.530 -2.403 -1.431 H17 O9D 41 # # 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 O9D C22 C21 DOUB Y N 1 O9D C22 C23 SING Y N 2 O9D C21 C20 SING Y N 3 O9D C23 C24 DOUB Y N 4 O9D C20 C19 DOUB Y N 5 O9D C24 C19 SING Y N 6 O9D C19 S16 SING N N 7 O9D C07 C06 SING N N 8 O9D F09 C08 SING N N 9 O9D O18 S16 DOUB N N 10 O9D S16 O17 DOUB N N 11 O9D S16 N15 SING N N 12 O9D C06 C08 DOUB Y N 13 O9D C06 C05 SING Y N 14 O9D C08 C10 SING Y N 15 O9D N14 N15 SING N N 16 O9D N14 C12 SING N N 17 O9D C05 C04 DOUB Y N 18 O9D C10 C12 SING N N 19 O9D C10 C11 DOUB Y N 20 O9D C12 O13 DOUB N N 21 O9D C04 C11 SING Y N 22 O9D C04 O03 SING N N 23 O9D C02 O03 SING N N 24 O9D C02 C01 SING N N 25 O9D C20 H1 SING N N 26 O9D C21 H2 SING N N 27 O9D C22 H3 SING N N 28 O9D C24 H4 SING N N 29 O9D C01 H5 SING N N 30 O9D C01 H6 SING N N 31 O9D C01 H7 SING N N 32 O9D C02 H8 SING N N 33 O9D C02 H9 SING N N 34 O9D C05 H10 SING N N 35 O9D C07 H11 SING N N 36 O9D C07 H12 SING N N 37 O9D C07 H13 SING N N 38 O9D C11 H14 SING N N 39 O9D C23 H15 SING N N 40 O9D N14 H16 SING N N 41 O9D N15 H17 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 O9D SMILES ACDLabs 12.01 "c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C" O9D InChI InChI 1.03 "InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)" O9D InChIKey InChI 1.03 JKKRGQGRKITOSW-UHFFFAOYSA-N O9D SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2" O9D SMILES CACTVS 3.385 "CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2" O9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C" O9D SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)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 O9D "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide" O9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-ethoxy-2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)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 O9D "Create component" 2019-06-19 RCSB O9D "Initial release" 2020-04-01 RCSB ##