data_Q6F # _chem_comp.id Q6F _chem_comp.name "N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Cl2 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 2017-04-26 _chem_comp.pdbx_modified_date 2017-07-07 _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 373.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q6F _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 5VKN _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 Q6F C10 C1 C 0 1 Y N N -13.986 -23.097 -30.139 -1.320 1.166 0.214 C10 Q6F 1 Q6F C13 C2 C 0 1 N N N -13.703 -21.565 -30.163 -0.038 1.730 0.677 C13 Q6F 2 Q6F C15 C3 C 0 1 Y N N -14.538 -23.842 -31.203 -1.357 -0.104 -0.370 C15 Q6F 3 Q6F C17 C4 C 0 1 Y N N -14.723 -25.238 -31.121 -2.555 -0.629 -0.795 C17 Q6F 4 Q6F C20 C5 C 0 1 N N N -14.552 -30.122 -30.398 -5.174 -2.410 0.812 C20 Q6F 5 Q6F C21 C6 C 0 1 Y N N -8.792 -20.079 -29.150 5.042 -0.395 -0.808 C21 Q6F 6 Q6F C22 C7 C 0 1 Y N N -9.560 -18.836 -31.068 4.972 -1.112 1.478 C22 Q6F 7 Q6F C09 C8 C 0 1 N N N -12.662 -19.583 -28.848 2.374 1.583 0.992 C09 Q6F 8 Q6F C11 C9 C 0 1 Y N N -14.348 -25.986 -29.971 -3.730 0.102 -0.645 C11 Q6F 9 Q6F C12 C10 C 0 1 Y N N -11.204 -19.477 -29.352 3.483 0.601 0.716 C12 Q6F 10 Q6F C14 C11 C 0 1 Y N N -13.596 -23.855 -29.036 -2.502 1.898 0.363 C14 Q6F 11 Q6F C16 C12 C 0 1 Y N N -13.769 -25.228 -28.950 -3.697 1.367 -0.065 C16 Q6F 12 Q6F C18 C13 C 0 1 Y N N -10.107 -20.100 -28.682 4.023 0.506 -0.554 C18 Q6F 13 Q6F C19 C14 C 0 1 Y N N -10.869 -18.877 -30.578 3.955 -0.212 1.730 C19 Q6F 14 Q6F C23 C15 C 0 1 Y N N -8.539 -19.431 -30.349 5.516 -1.204 0.209 C23 Q6F 15 Q6F N07 N1 N 0 1 N N N -13.121 -20.983 -28.985 1.100 1.023 0.532 N07 Q6F 16 Q6F N08 N2 N 0 1 N N N -14.530 -27.420 -29.836 -4.940 -0.432 -1.076 N08 Q6F 17 Q6F O04 O1 O 0 1 N N N -13.906 -20.993 -30.985 -0.008 2.832 1.188 O04 Q6F 18 Q6F O05 O2 O 0 1 N N N -15.791 -28.363 -31.816 -7.116 -1.476 -0.762 O05 Q6F 19 Q6F O06 O3 O 0 1 N N N -13.428 -28.362 -31.891 -6.194 0.052 0.953 O06 Q6F 20 Q6F S03 S1 S 0 1 N N N -14.586 -28.518 -31.106 -6.028 -1.015 0.028 S03 Q6F 21 Q6F CL1 CL1 CL 0 0 N N N -10.389 -20.925 -27.137 3.422 1.518 -1.831 CL1 Q6F 22 Q6F CL2 CL2 CL 0 0 N N N -6.919 -19.377 -30.954 6.794 -2.336 -0.108 CL2 Q6F 23 Q6F H1 H1 H 0 1 N N N -14.828 -23.328 -32.107 -0.446 -0.672 -0.487 H1 Q6F 24 Q6F H2 H2 H 0 1 N N N -15.164 -25.756 -31.960 -2.584 -1.610 -1.246 H2 Q6F 25 Q6F H3 H3 H 0 1 N N N -15.449 -30.269 -29.778 -4.873 -3.127 0.048 H3 Q6F 26 Q6F H4 H4 H 0 1 N N N -14.532 -30.876 -31.199 -4.291 -2.047 1.338 H4 Q6F 27 Q6F H5 H5 H 0 1 N N N -13.653 -30.228 -29.773 -5.845 -2.895 1.521 H5 Q6F 28 Q6F H6 H6 H 0 1 N N N -7.996 -20.553 -28.595 5.463 -0.470 -1.799 H6 Q6F 29 Q6F H7 H7 H 0 1 N N N -9.347 -18.342 -32.004 5.340 -1.747 2.270 H7 Q6F 30 Q6F H8 H8 H 0 1 N N N -12.709 -19.282 -27.791 2.319 1.778 2.062 H8 Q6F 31 Q6F H9 H9 H 0 1 N N N -13.308 -18.923 -29.447 2.573 2.515 0.462 H9 Q6F 32 Q6F H10 H10 H 0 1 N N N -13.134 -23.345 -28.203 -2.477 2.877 0.818 H10 Q6F 33 Q6F H11 H11 H 0 1 N N N -13.442 -25.734 -28.054 -4.610 1.932 0.050 H11 Q6F 34 Q6F H12 H12 H 0 1 N N N -11.656 -18.429 -31.166 3.530 -0.140 2.720 H12 Q6F 35 Q6F H13 H13 H 0 1 N N N -13.017 -21.577 -28.187 1.077 0.144 0.124 H13 Q6F 36 Q6F H14 H14 H 0 1 N N N -15.397 -27.532 -29.351 -5.146 -0.463 -2.023 H14 Q6F 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 Q6F O06 S03 DOUB N N 1 Q6F O05 S03 DOUB N N 2 Q6F C15 C17 DOUB Y N 3 Q6F C15 C10 SING Y N 4 Q6F C17 C11 SING Y N 5 Q6F S03 C20 SING N N 6 Q6F S03 N08 SING N N 7 Q6F C22 C19 DOUB Y N 8 Q6F C22 C23 SING Y N 9 Q6F O04 C13 DOUB N N 10 Q6F CL2 C23 SING N N 11 Q6F C19 C12 SING Y N 12 Q6F C23 C21 DOUB Y N 13 Q6F C13 C10 SING N N 14 Q6F C13 N07 SING N N 15 Q6F C10 C14 DOUB Y N 16 Q6F C11 N08 SING N N 17 Q6F C11 C16 DOUB Y N 18 Q6F C12 C09 SING N N 19 Q6F C12 C18 DOUB Y N 20 Q6F C21 C18 SING Y N 21 Q6F C14 C16 SING Y N 22 Q6F N07 C09 SING N N 23 Q6F C18 CL1 SING N N 24 Q6F C15 H1 SING N N 25 Q6F C17 H2 SING N N 26 Q6F C20 H3 SING N N 27 Q6F C20 H4 SING N N 28 Q6F C20 H5 SING N N 29 Q6F C21 H6 SING N N 30 Q6F C22 H7 SING N N 31 Q6F C09 H8 SING N N 32 Q6F C09 H9 SING N N 33 Q6F C14 H10 SING N N 34 Q6F C16 H11 SING N N 35 Q6F C19 H12 SING N N 36 Q6F N07 H13 SING N N 37 Q6F N08 H14 SING N N 38 # 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 Q6F SMILES ACDLabs 12.01 "c1(ccc(cc1)NS(C)(=O)=O)C(NCc2c(cc(cc2)Cl)Cl)=O" Q6F InChI InChI 1.03 "InChI=1S/C15H14Cl2N2O3S/c1-23(21,22)19-13-6-3-10(4-7-13)15(20)18-9-11-2-5-12(16)8-14(11)17/h2-8,19H,9H2,1H3,(H,18,20)" Q6F InChIKey InChI 1.03 RDFIQTZRJRVFHK-UHFFFAOYSA-N Q6F SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2Cl" Q6F SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2Cl" Q6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl" Q6F SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl" # 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 Q6F "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide" Q6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2,4-dichlorophenyl)methyl]-4-(methylsulfonylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q6F "Create component" 2017-04-26 RCSB Q6F "Initial release" 2017-07-12 RCSB #