data_O9J # _chem_comp.id O9J _chem_comp.name "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F N3 O3 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 385.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O9J _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 6PDA _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 O9J C13 C1 C 0 1 Y N N 8.138 -17.018 -15.501 -2.557 3.907 0.081 C13 O9J 1 O9J C15 C2 C 0 1 N N N 5.435 -10.658 -17.836 0.094 -2.045 0.384 C15 O9J 2 O9J C22 C3 C 0 1 Y N N 2.650 -8.345 -20.987 3.627 0.758 -0.132 C22 O9J 3 O9J C24 C4 C 0 1 Y N N 2.690 -9.531 -23.086 4.482 2.714 0.952 C24 O9J 4 O9J C26 C5 C 0 1 Y N N 0.900 -7.970 -22.611 2.877 2.928 -0.812 C26 O9J 5 O9J C01 C6 C 0 1 N N N 7.351 -13.651 -21.448 -4.732 -3.139 -0.289 C01 O9J 6 O9J C02 C7 C 0 1 Y N N 7.137 -13.396 -19.961 -3.634 -2.122 -0.116 C02 O9J 7 O9J C03 C8 C 0 1 Y N N 6.450 -12.229 -19.579 -2.325 -2.541 0.048 C03 O9J 8 O9J C05 C9 C 0 1 Y N N 6.242 -11.928 -18.231 -1.303 -1.599 0.209 C05 O9J 9 O9J C06 C10 C 0 1 Y N N 6.700 -12.808 -17.253 -1.608 -0.239 0.204 C06 O9J 10 O9J C07 C11 C 0 1 Y N N 7.388 -13.980 -17.633 -2.926 0.172 0.039 C07 O9J 11 O9J C08 C12 C 0 1 Y N N 7.622 -14.279 -18.982 -3.936 -0.776 -0.126 C08 O9J 12 O9J C09 C13 C 0 1 Y N N 7.878 -14.883 -16.511 -3.257 1.618 0.033 C09 O9J 13 O9J C11 C14 C 0 1 Y N N 8.945 -14.972 -14.466 -4.861 3.277 -0.026 C11 O9J 14 O9J C12 C15 C 0 1 Y N N 8.775 -16.353 -14.439 -3.896 4.266 0.021 C12 O9J 15 O9J C14 C16 C 0 1 Y N N 7.667 -16.254 -16.583 -2.233 2.561 0.087 C14 O9J 16 O9J C23 C17 C 0 1 Y N N 3.267 -9.262 -21.839 4.449 1.339 0.816 C23 O9J 17 O9J C25 C18 C 0 1 Y N N 1.512 -8.888 -23.466 3.694 3.509 0.141 C25 O9J 18 O9J C27 C19 C 0 1 Y N N 1.477 -7.703 -21.369 2.844 1.553 -0.948 C27 O9J 19 O9J F04 F1 F 0 1 N N N 6.024 -11.402 -20.532 -2.035 -3.861 0.052 F04 O9J 20 O9J N10 N1 N 0 1 Y N N 8.486 -14.296 -15.499 -4.525 2.003 -0.024 N10 O9J 21 O9J N17 N2 N 0 1 N N N 4.243 -10.409 -18.620 1.077 -1.136 0.540 N17 O9J 22 O9J N18 N3 N 0 1 N N N 3.382 -9.313 -18.388 2.402 -1.559 0.706 N18 O9J 23 O9J O16 O1 O 0 1 N N N 5.763 -9.947 -16.897 0.358 -3.232 0.389 O16 O9J 24 O9J O20 O2 O 0 1 N N N 2.820 -6.813 -18.781 3.138 -1.255 -1.630 O20 O9J 25 O9J O21 O3 O 0 1 N N N 4.773 -7.554 -19.611 4.818 -1.479 0.207 O21 O9J 26 O9J S19 S1 S 0 1 N N N 3.412 -7.980 -19.381 3.585 -0.994 -0.306 S19 O9J 27 O9J H1 H1 H 0 1 N N N 8.013 -18.091 -15.486 -1.785 4.661 0.118 H1 O9J 28 O9J H2 H2 H 0 1 N N N 3.158 -10.238 -23.755 5.123 3.168 1.693 H2 O9J 29 O9J H3 H3 H 0 1 N N N -0.011 -7.471 -22.908 2.265 3.549 -1.449 H3 O9J 30 O9J H4 H4 H 0 1 N N N 8.297 -13.190 -21.767 -5.133 -3.412 0.687 H4 O9J 31 O9J H5 H5 H 0 1 N N N 7.391 -14.735 -21.632 -5.527 -2.715 -0.902 H5 O9J 32 O9J H6 H6 H 0 1 N N N 6.519 -13.213 -22.019 -4.331 -4.027 -0.778 H6 O9J 33 O9J H7 H7 H 0 1 N N N 6.529 -12.594 -16.208 -0.823 0.493 0.328 H7 O9J 34 O9J H8 H8 H 0 1 N N N 8.164 -15.170 -19.263 -4.959 -0.455 -0.258 H8 O9J 35 O9J H9 H9 H 0 1 N N N 9.444 -14.464 -13.654 -5.905 3.552 -0.073 H9 O9J 36 O9J H10 H10 H 0 1 N N N 9.136 -16.920 -13.593 -4.181 5.307 0.010 H10 O9J 37 O9J H11 H11 H 0 1 N N N 7.168 -16.709 -17.426 -1.201 2.247 0.133 H11 O9J 38 O9J H12 H12 H 0 1 N N N 4.179 -9.758 -21.540 5.064 0.718 1.450 H12 O9J 39 O9J H13 H13 H 0 1 N N N 1.070 -9.102 -24.428 3.720 4.583 0.248 H13 O9J 40 O9J H14 H14 H 0 1 N N N 1.010 -6.994 -20.701 2.206 1.100 -1.692 H14 O9J 41 O9J H15 H15 H 0 1 N N N 4.019 -11.043 -19.360 0.867 -0.189 0.536 H15 O9J 42 O9J H16 H16 H 0 1 N N N 3.581 -8.985 -17.465 2.627 -2.182 1.414 H16 O9J 43 # # 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 O9J C25 C24 DOUB Y N 1 O9J C25 C26 SING Y N 2 O9J C24 C23 SING Y N 3 O9J C26 C27 DOUB Y N 4 O9J C23 C22 DOUB Y N 5 O9J C01 C02 SING N N 6 O9J C27 C22 SING Y N 7 O9J C22 S19 SING N N 8 O9J F04 C03 SING N N 9 O9J C02 C03 DOUB Y N 10 O9J C02 C08 SING Y N 11 O9J O21 S19 DOUB N N 12 O9J C03 C05 SING Y N 13 O9J S19 O20 DOUB N N 14 O9J S19 N18 SING N N 15 O9J C08 C07 DOUB Y N 16 O9J N17 N18 SING N N 17 O9J N17 C15 SING N N 18 O9J C05 C15 SING N N 19 O9J C05 C06 DOUB Y N 20 O9J C15 O16 DOUB N N 21 O9J C07 C06 SING Y N 22 O9J C07 C09 SING N N 23 O9J C14 C09 DOUB Y N 24 O9J C14 C13 SING Y N 25 O9J C09 N10 SING Y N 26 O9J C13 C12 DOUB Y N 27 O9J N10 C11 DOUB Y N 28 O9J C11 C12 SING Y N 29 O9J C13 H1 SING N N 30 O9J C24 H2 SING N N 31 O9J C26 H3 SING N N 32 O9J C01 H4 SING N N 33 O9J C01 H5 SING N N 34 O9J C01 H6 SING N N 35 O9J C06 H7 SING N N 36 O9J C08 H8 SING N N 37 O9J C11 H9 SING N N 38 O9J C12 H10 SING N N 39 O9J C14 H11 SING N N 40 O9J C23 H12 SING N N 41 O9J C25 H13 SING N N 42 O9J C27 H14 SING N N 43 O9J N17 H15 SING N N 44 O9J N18 H16 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 O9J SMILES ACDLabs 12.01 "c3ccnc(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)c3" O9J InChI InChI 1.03 "InChI=1S/C19H16FN3O3S/c1-13-11-14(17-9-5-6-10-21-17)12-16(18(13)20)19(24)22-23-27(25,26)15-7-3-2-4-8-15/h2-12,23H,1H3,(H,22,24)" O9J InChIKey InChI 1.03 MWANLGMUCLJUNG-UHFFFAOYSA-N O9J SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccn3" O9J SMILES CACTVS 3.385 "Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccn3" O9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccn3" O9J SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccn3" # # 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 O9J "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide" O9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-pyridin-2-yl-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 O9J "Create component" 2019-06-19 RCSB O9J "Initial release" 2020-04-01 RCSB ##