data_O9V # _chem_comp.id O9V _chem_comp.name "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 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 366.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O9V _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 6PDE _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 O9V C13 C1 C 0 1 N N N 5.243 -10.680 -17.767 0.816 -1.752 -0.389 C13 O9V 1 O9V C20 C2 C 0 1 Y N N 2.636 -8.431 -21.035 -3.370 -0.077 0.143 C20 O9V 2 O9V C21 C3 C 0 1 Y N N 3.264 -9.387 -21.892 -4.318 0.266 -0.803 C21 O9V 3 O9V C22 C4 C 0 1 Y N N 2.729 -9.644 -23.140 -4.739 1.578 -0.915 C22 O9V 4 O9V C24 C5 C 0 1 Y N N 0.951 -8.021 -22.704 -3.265 2.203 0.865 C24 O9V 5 O9V C01 C6 C 0 1 N N N 9.218 -15.129 -14.003 0.393 5.283 -0.191 C01 O9V 6 O9V C02 C7 C 0 1 N N N 8.436 -16.196 -14.845 1.786 4.674 -0.028 C02 O9V 7 O9V C03 C8 C 0 1 N N N 7.740 -15.576 -16.078 1.687 3.148 -0.097 C03 O9V 8 O9V C05 C9 C 0 1 Y N N 7.687 -13.598 -17.310 3.077 1.223 0.016 C05 O9V 9 O9V C06 C10 C 0 1 Y N N 7.919 -13.968 -18.601 4.312 0.604 0.163 C06 O9V 10 O9V C07 C11 C 0 1 Y N N 7.291 -13.278 -19.647 4.409 -0.774 0.130 C07 O9V 11 O9V C08 C12 C 0 1 N N N 7.530 -13.662 -21.140 5.753 -1.436 0.291 C08 O9V 12 O9V C09 C13 C 0 1 Y N N 6.444 -12.235 -19.367 3.277 -1.547 -0.048 C09 O9V 13 O9V C11 C14 C 0 1 Y N N 6.209 -11.864 -18.058 2.030 -0.932 -0.197 C11 O9V 14 O9V C12 C15 C 0 1 Y N N 6.821 -12.543 -17.025 1.936 0.461 -0.164 C12 O9V 15 O9V C23 C16 C 0 1 Y N N 1.570 -8.967 -23.560 -4.212 2.546 -0.081 C23 O9V 16 O9V C25 C17 C 0 1 Y N N 1.485 -7.758 -21.459 -2.848 0.891 0.981 C25 O9V 17 O9V F10 F1 F 0 1 N N N 5.878 -11.607 -20.368 3.375 -2.894 -0.080 F10 O9V 18 O9V N15 N1 N 0 1 N N N 4.128 -10.501 -18.614 -0.383 -1.156 -0.538 N15 O9V 19 O9V N16 N2 N 0 1 N N N 3.173 -9.423 -18.442 -1.533 -1.934 -0.725 N16 O9V 20 O9V O04 O1 O 0 1 N N N 8.299 -14.266 -16.294 2.989 2.579 0.054 O04 O9V 21 O9V O14 O2 O 0 1 N N N 5.443 -9.933 -16.832 0.901 -2.965 -0.418 O14 O9V 22 O9V O18 O3 O 0 1 N N N 4.670 -7.729 -19.568 -2.336 -1.900 1.608 O18 O9V 23 O9V O19 O4 O 0 1 N N N 2.747 -6.940 -18.873 -3.875 -2.553 -0.250 O19 O9V 24 O9V S17 S1 S 0 1 N N N 3.325 -8.098 -19.430 -2.832 -1.749 0.285 S17 O9V 25 O9V H1 H1 H 0 1 N N N 4.153 -9.906 -21.566 -4.729 -0.491 -1.455 H1 O9V 26 O9V H2 H2 H 0 1 N N N 3.201 -10.364 -23.792 -5.479 1.846 -1.654 H2 O9V 27 O9V H3 H3 H 0 1 N N N 0.059 -7.505 -23.027 -2.857 2.959 1.520 H3 O9V 28 O9V H4 H4 H 0 1 N N N 9.693 -15.619 -13.140 0.463 6.370 -0.141 H4 O9V 29 O9V H5 H5 H 0 1 N N N 9.991 -14.661 -14.631 -0.022 4.990 -1.155 H5 O9V 30 O9V H6 H6 H 0 1 N N N 8.518 -14.358 -13.647 -0.257 4.925 0.608 H6 O9V 31 O9V H7 H7 H 0 1 N N N 7.672 -16.661 -14.205 2.435 5.032 -0.827 H7 O9V 32 O9V H8 H8 H 0 1 N N N 9.145 -16.964 -15.188 2.201 4.967 0.937 H8 O9V 33 O9V H9 H9 H 0 1 N N N 6.659 -15.495 -15.894 1.038 2.790 0.701 H9 O9V 34 O9V H10 H10 H 0 1 N N N 7.915 -16.207 -16.962 1.272 2.855 -1.062 H10 O9V 35 O9V H11 H11 H 0 1 N N N 8.585 -14.790 -18.817 5.200 1.203 0.303 H11 O9V 36 O9V H12 H12 H 0 1 N N N 8.384 -13.092 -21.534 6.215 -1.563 -0.688 H12 O9V 37 O9V H13 H13 H 0 1 N N N 7.744 -14.739 -21.212 6.393 -0.814 0.916 H13 O9V 38 O9V H14 H14 H 0 1 N N N 6.630 -13.427 -21.728 5.624 -2.411 0.760 H14 O9V 39 O9V H15 H15 H 0 1 N N N 6.630 -12.259 -16.001 0.976 0.942 -0.273 H15 O9V 40 O9V H16 H16 H 0 1 N N N 1.151 -9.168 -24.535 -4.541 3.572 -0.169 H16 O9V 41 O9V H17 H17 H 0 1 N N N 1.014 -7.033 -20.812 -2.107 0.622 1.720 H17 O9V 42 O9V H18 H18 H 0 1 N N N 3.990 -11.146 -19.366 -0.451 -0.189 -0.515 H18 O9V 43 O9V H19 H19 H 0 1 N N N 3.250 -9.103 -17.498 -1.569 -2.581 -1.447 H19 O9V 44 # # 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 O9V C23 C22 DOUB Y N 1 O9V C23 C24 SING Y N 2 O9V C22 C21 SING Y N 3 O9V C24 C25 DOUB Y N 4 O9V C21 C20 DOUB Y N 5 O9V C25 C20 SING Y N 6 O9V C08 C07 SING N N 7 O9V C20 S17 SING N N 8 O9V F10 C09 SING N N 9 O9V C07 C09 DOUB Y N 10 O9V C07 C06 SING Y N 11 O9V O18 S17 DOUB N N 12 O9V S17 O19 DOUB N N 13 O9V S17 N16 SING N N 14 O9V C09 C11 SING Y N 15 O9V N15 N16 SING N N 16 O9V N15 C13 SING N N 17 O9V C06 C05 DOUB Y N 18 O9V C11 C13 SING N N 19 O9V C11 C12 DOUB Y N 20 O9V C13 O14 DOUB N N 21 O9V C05 C12 SING Y N 22 O9V C05 O04 SING N N 23 O9V O04 C03 SING N N 24 O9V C03 C02 SING N N 25 O9V C02 C01 SING N N 26 O9V C21 H1 SING N N 27 O9V C22 H2 SING N N 28 O9V C24 H3 SING N N 29 O9V C01 H4 SING N N 30 O9V C01 H5 SING N N 31 O9V C01 H6 SING N N 32 O9V C02 H7 SING N N 33 O9V C02 H8 SING N N 34 O9V C03 H9 SING N N 35 O9V C03 H10 SING N N 36 O9V C06 H11 SING N N 37 O9V C08 H12 SING N N 38 O9V C08 H13 SING N N 39 O9V C08 H14 SING N N 40 O9V C12 H15 SING N N 41 O9V C23 H16 SING N N 42 O9V C25 H17 SING N N 43 O9V N15 H18 SING N N 44 O9V N16 H19 SING N N 45 # # 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 O9V SMILES ACDLabs 12.01 "C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2ccccc2)(=O)=O" O9V InChI InChI 1.03 "InChI=1S/C17H19FN2O4S/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/h4-8,10-11,20H,3,9H2,1-2H3,(H,19,21)" O9V InChIKey InChI 1.03 GOFZTZBCDBZRIA-UHFFFAOYSA-N O9V SMILES_CANONICAL CACTVS 3.385 "CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2" O9V SMILES CACTVS 3.385 "CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2" O9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C" O9V SMILES "OpenEye OEToolkits" 2.0.7 "CCCOc1cc(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 O9V "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide" O9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-propoxy-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 O9V "Create component" 2019-06-19 RCSB O9V "Initial release" 2020-04-01 RCSB ##