data_MQJ # _chem_comp.id MQJ _chem_comp.name "2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2019-06-28 _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 344.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQJ _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 6OIN _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 MQJ C10 C1 C 0 1 N N N -5.113 10.622 -17.855 2.596 -0.625 -0.451 C10 MQJ 1 MQJ C11 C2 C 0 1 Y N N -5.891 11.756 -18.265 3.394 0.599 -0.237 C11 MQJ 2 MQJ C12 C3 C 0 1 Y N N -6.868 13.232 -20.114 5.530 1.680 0.005 C12 MQJ 3 MQJ C13 C4 C 0 1 Y N N -6.124 12.140 -19.665 4.791 0.529 -0.195 C13 MQJ 4 MQJ C14 C5 C 0 1 Y N N -6.490 12.565 -17.272 2.759 1.832 -0.083 C14 MQJ 5 MQJ C15 C6 C 0 1 Y N N -7.242 13.670 -17.729 3.510 2.972 0.116 C15 MQJ 6 MQJ C16 C7 C 0 1 Y N N -7.437 14.024 -19.119 4.892 2.896 0.162 C16 MQJ 7 MQJ C21 C8 C 0 1 Y N N 0.111 6.499 -23.014 -4.936 0.244 -1.306 C21 MQJ 8 MQJ C22 C9 C 0 1 Y N N 0.669 6.707 -24.280 -5.821 1.276 -1.257 C22 MQJ 9 MQJ F20 F1 F 0 1 N N N -5.608 11.375 -20.694 5.415 -0.659 -0.348 F20 MQJ 10 MQJ O19 O1 O 0 1 N N N -5.399 9.830 -16.918 3.152 -1.698 -0.585 O19 MQJ 11 MQJ N09 N1 N 0 1 N N N -3.937 10.466 -18.615 1.251 -0.554 -0.491 N09 MQJ 12 MQJ N08 N2 N 0 1 N N N -2.999 9.441 -18.322 0.494 -1.716 -0.688 N08 MQJ 13 MQJ S07 S1 S 0 1 N N N -3.216 7.918 -19.253 -0.689 -2.127 0.396 S07 MQJ 14 MQJ O17 O2 O 0 1 N N N -4.592 7.587 -19.621 -1.365 -3.250 -0.154 O17 MQJ 15 MQJ O18 O3 O 0 1 N N N -2.490 6.844 -18.548 -0.073 -2.142 1.676 O18 MQJ 16 MQJ C06 C10 C 0 1 Y N N -2.427 8.090 -20.897 -1.856 -0.807 0.420 C06 MQJ 17 MQJ C01 C11 C 0 1 Y N N -1.404 7.189 -21.276 -2.912 -0.830 -0.438 C01 MQJ 18 MQJ C02 C12 C 0 1 Y N N -0.865 7.402 -22.570 -3.844 0.221 -0.421 C02 MQJ 19 MQJ C23 C13 C 0 1 Y N N 0.166 7.705 -25.098 -5.663 2.315 -0.342 C23 MQJ 20 MQJ C24 C14 C 0 1 Y N N -0.880 8.586 -24.710 -4.618 2.327 0.530 C24 MQJ 21 MQJ C03 C15 C 0 1 Y N N -1.386 8.422 -23.402 -3.680 1.281 0.507 C03 MQJ 22 MQJ C04 C16 C 0 1 Y N N -2.425 9.290 -22.977 -2.589 1.258 1.392 C04 MQJ 23 MQJ C05 C17 C 0 1 Y N N -2.909 9.111 -21.705 -1.700 0.229 1.339 C05 MQJ 24 MQJ H1 H1 H 0 1 N N N -6.994 13.449 -21.164 6.608 1.629 0.038 H1 MQJ 25 MQJ H2 H2 H 0 1 N N N -6.378 12.349 -16.220 1.681 1.894 -0.119 H2 MQJ 26 MQJ H3 H3 H 0 1 N N N -7.707 14.299 -16.984 3.019 3.926 0.235 H3 MQJ 27 MQJ H4 H4 H 0 1 N N N -8.019 14.895 -19.383 5.474 3.793 0.318 H4 MQJ 28 MQJ H5 H5 H 0 1 N N N 0.423 5.668 -22.398 -5.074 -0.557 -2.018 H5 MQJ 29 MQJ H6 H6 H 0 1 N N N 1.489 6.091 -24.618 -6.659 1.291 -1.939 H6 MQJ 30 MQJ H7 H7 H 0 1 N N N -3.759 11.090 -19.376 0.807 0.302 -0.384 H7 MQJ 31 MQJ H8 H8 H 0 1 N N N -3.073 9.222 -17.349 0.662 -2.280 -1.459 H8 MQJ 32 MQJ H9 H9 H 0 1 N N N -1.059 6.397 -20.627 -3.033 -1.651 -1.128 H9 MQJ 33 MQJ H10 H10 H 0 1 N N N 0.591 7.820 -26.084 -6.382 3.120 -0.321 H10 MQJ 34 MQJ H11 H11 H 0 1 N N N -1.267 9.340 -25.380 -4.508 3.139 1.234 H11 MQJ 35 MQJ H12 H12 H 0 1 N N N -2.818 10.058 -23.626 -2.456 2.055 2.109 H12 MQJ 36 MQJ H13 H13 H 0 1 N N N -3.675 9.773 -21.328 -0.863 0.214 2.021 H13 MQJ 37 # # 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 MQJ C23 C24 DOUB Y N 1 MQJ C23 C22 SING Y N 2 MQJ C24 C03 SING Y N 3 MQJ C22 C21 DOUB Y N 4 MQJ C03 C04 DOUB Y N 5 MQJ C03 C02 SING Y N 6 MQJ C21 C02 SING Y N 7 MQJ C04 C05 SING Y N 8 MQJ C02 C01 DOUB Y N 9 MQJ C05 C06 DOUB Y N 10 MQJ C01 C06 SING Y N 11 MQJ C06 S07 SING N N 12 MQJ F20 C13 SING N N 13 MQJ C12 C13 DOUB Y N 14 MQJ C12 C16 SING Y N 15 MQJ C13 C11 SING Y N 16 MQJ O17 S07 DOUB N N 17 MQJ S07 O18 DOUB N N 18 MQJ S07 N08 SING N N 19 MQJ C16 C15 DOUB Y N 20 MQJ N09 N08 SING N N 21 MQJ N09 C10 SING N N 22 MQJ C11 C10 SING N N 23 MQJ C11 C14 DOUB Y N 24 MQJ C10 O19 DOUB N N 25 MQJ C15 C14 SING Y N 26 MQJ C12 H1 SING N N 27 MQJ C14 H2 SING N N 28 MQJ C15 H3 SING N N 29 MQJ C16 H4 SING N N 30 MQJ C21 H5 SING N N 31 MQJ C22 H6 SING N N 32 MQJ N09 H7 SING N N 33 MQJ N08 H8 SING N N 34 MQJ C01 H9 SING N N 35 MQJ C23 H10 SING N N 36 MQJ C24 H11 SING N N 37 MQJ C04 H12 SING N N 38 MQJ C05 H13 SING N N 39 # # 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 MQJ SMILES ACDLabs 12.01 "C(=O)(c1ccccc1F)NNS(=O)(=O)c3cc2ccccc2cc3" MQJ InChI InChI 1.03 "InChI=1S/C17H13FN2O3S/c18-16-8-4-3-7-15(16)17(21)19-20-24(22,23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,20H,(H,19,21)" MQJ InChIKey InChI 1.03 CMGWGSMHPCWLOH-UHFFFAOYSA-N MQJ SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2" MQJ SMILES CACTVS 3.385 "Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2" MQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)S(=O)(=O)NNC(=O)c3ccccc3F" MQJ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)S(=O)(=O)NNC(=O)c3ccccc3F" # # 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 MQJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide" MQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-~{N}'-naphthalen-2-ylsulfonyl-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 MQJ "Create component" 2019-04-10 RCSB MQJ "Initial release" 2019-07-03 RCSB ##