data_MLV # _chem_comp.id MLV _chem_comp.name "2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 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 370.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLV _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 6OIQ _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 MLV C10 C1 C 0 1 N N N -5.188 -10.818 17.910 0.020 -0.771 0.513 C10 MLV 1 MLV C11 C2 C 0 1 Y N N -5.996 -11.926 18.272 -1.040 0.238 0.312 C11 MLV 2 MLV C12 C3 C 0 1 Y N N -7.330 -13.873 17.562 -3.368 0.802 0.026 C12 MLV 3 MLV C13 C4 C 0 1 Y N N -6.485 -12.769 17.315 -2.376 -0.159 0.216 C13 MLV 4 MLV C14 C5 C 0 1 Y N N -6.266 -12.154 19.674 -0.710 1.593 0.222 C14 MLV 5 MLV C15 C6 C 0 1 Y N N -7.106 -13.260 19.912 -1.700 2.535 0.035 C15 MLV 6 MLV C16 C7 C 0 1 Y N N -7.671 -14.135 18.937 -3.023 2.148 -0.065 C16 MLV 7 MLV C20 C8 C 0 1 Y N N -7.790 -14.732 16.530 -4.790 0.390 -0.082 C20 MLV 8 MLV C21 C9 C 0 1 Y N N -8.657 -16.545 14.486 -7.442 -0.379 -0.285 C21 MLV 9 MLV C22 C10 C 0 1 Y N N -8.154 -17.041 15.708 -7.083 0.635 0.584 C22 MLV 10 MLV C23 C11 C 0 1 Y N N -7.799 -16.122 16.722 -5.762 1.023 0.689 C23 MLV 11 MLV C25 C12 C 0 1 Y N N -8.694 -15.146 14.284 -6.482 -1.003 -1.062 C25 MLV 12 MLV C24 C13 C 0 1 Y N N -8.220 -14.259 15.277 -5.158 -0.628 -0.961 C24 MLV 13 MLV F26 F1 F 0 1 N N N -6.155 -12.454 15.931 -2.704 -1.466 0.306 F26 MLV 14 MLV O19 O1 O 0 1 N N N -5.514 -9.988 17.042 -0.269 -1.949 0.585 O19 MLV 15 MLV N09 N1 N 0 1 N N N -4.099 -10.664 18.686 1.308 -0.385 0.611 N09 MLV 16 MLV N08 N2 N 0 1 N N N -3.173 -9.588 18.349 2.313 -1.342 0.801 N08 MLV 17 MLV S07 S1 S 0 1 N N N -3.324 -8.179 19.378 3.594 -1.417 -0.245 S07 MLV 18 MLV O17 O2 O 0 1 N N N -2.547 -7.088 18.847 4.499 -2.369 0.296 O17 MLV 19 MLV O18 O3 O 0 1 N N N -4.753 -7.771 19.731 3.041 -1.525 -1.550 O18 MLV 20 MLV C06 C14 C 0 1 Y N N -2.626 -8.557 21.027 4.413 0.142 -0.180 C06 MLV 21 MLV C01 C15 C 0 1 Y N N -3.264 -9.519 21.802 4.032 1.159 -1.035 C01 MLV 22 MLV C02 C16 C 0 1 Y N N -2.763 -9.784 23.083 4.674 2.382 -0.984 C02 MLV 23 MLV C03 C17 C 0 1 Y N N -1.561 -9.141 23.412 5.698 2.588 -0.078 C03 MLV 24 MLV C04 C18 C 0 1 Y N N -0.943 -8.165 22.613 6.079 1.570 0.777 C04 MLV 25 MLV C05 C19 C 0 1 Y N N -1.484 -7.834 21.346 5.433 0.349 0.729 C05 MLV 26 MLV H1 H1 H 0 1 N N N -5.863 -11.536 20.463 0.321 1.903 0.300 H1 MLV 27 MLV H2 H2 H 0 1 N N N -7.348 -13.468 20.944 -1.440 3.581 -0.033 H2 MLV 28 MLV H3 H3 H 0 1 N N N -8.321 -14.952 19.215 -3.792 2.892 -0.212 H3 MLV 29 MLV H4 H4 H 0 1 N N N -9.007 -17.221 13.720 -8.476 -0.679 -0.364 H4 MLV 30 MLV H5 H5 H 0 1 N N N -8.042 -18.104 15.866 -7.836 1.119 1.188 H5 MLV 31 MLV H6 H6 H 0 1 N N N -7.521 -16.509 17.691 -5.483 1.814 1.368 H6 MLV 32 MLV H7 H7 H 0 1 N N N -9.089 -14.751 13.360 -6.768 -1.795 -1.739 H7 MLV 33 MLV H8 H8 H 0 1 N N N -8.187 -13.199 15.070 -4.408 -1.121 -1.561 H8 MLV 34 MLV H9 H9 H 0 1 N N N -3.930 -11.266 19.466 1.538 0.555 0.549 H9 MLV 35 MLV H10 H10 H 0 1 N N N -2.240 -9.938 18.429 2.259 -1.960 1.547 H10 MLV 36 MLV H11 H11 H 0 1 N N N -4.126 -10.050 21.425 3.232 0.999 -1.743 H11 MLV 37 MLV H12 H12 H 0 1 N N N -3.270 -10.442 23.773 4.377 3.177 -1.652 H12 MLV 38 MLV H13 H13 H 0 1 N N N -1.079 -9.414 24.339 6.200 3.543 -0.038 H13 MLV 39 MLV H14 H14 H 0 1 N N N -0.053 -7.665 22.965 6.879 1.731 1.485 H14 MLV 40 MLV H15 H15 H 0 1 N N N -1.051 -7.092 20.692 5.728 -0.444 1.400 H15 MLV 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 MLV C25 C21 DOUB Y N 1 MLV C25 C24 SING Y N 2 MLV C21 C22 SING Y N 3 MLV C24 C20 DOUB Y N 4 MLV C22 C23 DOUB Y N 5 MLV F26 C13 SING N N 6 MLV C20 C23 SING Y N 7 MLV C20 C12 SING N N 8 MLV O19 C10 DOUB N N 9 MLV C13 C12 DOUB Y N 10 MLV C13 C11 SING Y N 11 MLV C12 C16 SING Y N 12 MLV C10 C11 SING N N 13 MLV C10 N09 SING N N 14 MLV C11 C14 DOUB Y N 15 MLV N08 N09 SING N N 16 MLV N08 S07 SING N N 17 MLV O17 S07 DOUB N N 18 MLV C16 C15 DOUB Y N 19 MLV S07 O18 DOUB N N 20 MLV S07 C06 SING N N 21 MLV C14 C15 SING Y N 22 MLV C06 C05 DOUB Y N 23 MLV C06 C01 SING Y N 24 MLV C05 C04 SING Y N 25 MLV C01 C02 DOUB Y N 26 MLV C04 C03 DOUB Y N 27 MLV C02 C03 SING Y N 28 MLV C14 H1 SING N N 29 MLV C15 H2 SING N N 30 MLV C16 H3 SING N N 31 MLV C21 H4 SING N N 32 MLV C22 H5 SING N N 33 MLV C23 H6 SING N N 34 MLV C25 H7 SING N N 35 MLV C24 H8 SING N N 36 MLV N09 H9 SING N N 37 MLV N08 H10 SING N N 38 MLV C01 H11 SING N N 39 MLV C02 H12 SING N N 40 MLV C03 H13 SING N N 41 MLV C04 H14 SING N N 42 MLV C05 H15 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 MLV SMILES ACDLabs 12.01 "C(c1cccc(c1F)c2ccccc2)(NNS(=O)(c3ccccc3)=O)=O" MLV InChI InChI 1.03 "InChI=1S/C19H15FN2O3S/c20-18-16(14-8-3-1-4-9-14)12-7-13-17(18)19(23)21-22-26(24,25)15-10-5-2-6-11-15/h1-13,22H,(H,21,23)" MLV InChIKey InChI 1.03 DUTMMJVUYVOSEW-UHFFFAOYSA-N MLV SMILES_CANONICAL CACTVS 3.385 "Fc1c(cccc1c2ccccc2)C(=O)NN[S](=O)(=O)c3ccccc3" MLV SMILES CACTVS 3.385 "Fc1c(cccc1c2ccccc2)C(=O)NN[S](=O)(=O)c3ccccc3" MLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cccc(c2F)C(=O)NNS(=O)(=O)c3ccccc3" MLV SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cccc(c2F)C(=O)NNS(=O)(=O)c3ccccc3" # # 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 MLV "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide" MLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-3-phenyl-~{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 MLV "Create component" 2019-04-10 RCSB MLV "Initial release" 2019-07-03 RCSB ##