data_D3F # _chem_comp.id D3F _chem_comp.name "2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 Cl2 F3 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL) BENZENE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-15 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 459.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3F _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GZ7 _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 D3F C1 C1 C 0 1 Y N N -22.972 -45.686 4.968 -4.031 0.936 -0.805 C1 D3F 1 D3F C2 C2 C 0 1 Y N N -23.397 -45.408 3.695 -2.753 1.033 -1.326 C2 D3F 2 D3F C3 C3 C 0 1 Y N N -24.082 -44.252 3.405 -1.723 0.293 -0.773 C3 D3F 3 D3F C4 C4 C 0 1 Y N N -24.395 -43.322 4.383 -1.971 -0.541 0.303 C4 D3F 4 D3F C5 C5 C 0 1 Y N N -23.992 -43.638 5.690 -3.247 -0.634 0.826 C5 D3F 5 D3F C6 C6 C 0 1 Y N N -23.300 -44.801 5.999 -4.276 0.106 0.275 C6 D3F 6 D3F C7 C7 C 0 1 N N N -22.901 -45.164 7.439 -5.667 0.005 0.846 C7 D3F 7 D3F S1 S1 S 0 1 N N N -25.247 -41.836 4.040 -0.660 -1.485 1.006 S1 D3F 8 D3F O1 O1 O 0 1 N N N -26.704 -42.201 3.813 -0.662 -2.725 0.313 O1 D3F 9 D3F O2 O2 O 0 1 N N N -24.705 -41.414 2.672 -0.783 -1.328 2.413 O2 D3F 10 D3F C8 C8 C 0 1 Y N N -25.129 -40.451 5.127 0.852 -0.694 0.567 C8 D3F 11 D3F C9 C9 C 0 1 Y N N -25.291 -40.577 6.512 1.625 -1.202 -0.461 C9 D3F 12 D3F C10 C10 C 0 1 Y N N -25.284 -39.470 7.363 2.809 -0.579 -0.808 C10 D3F 13 D3F C11 C11 C 0 1 Y N N -25.102 -38.188 6.851 3.225 0.546 -0.121 C11 D3F 14 D3F C12 C12 C 0 1 Y N N -24.920 -38.048 5.478 2.455 1.051 0.910 C12 D3F 15 D3F C13 C13 C 0 1 Y N N -24.929 -39.156 4.627 1.269 0.431 1.254 C13 D3F 16 D3F N1 N1 N 1 1 N N N -24.727 -38.948 3.321 0.445 0.971 2.359 N1 D3F 17 D3F O3 O3 O -1 1 N N N -25.838 -38.973 2.417 0.861 0.935 3.503 O3 D3F 18 D3F O4 O4 O 0 1 N N N -23.402 -38.688 2.834 -0.649 1.452 2.123 O4 D3F 19 D3F C14 C14 C 0 1 N N N -25.080 -36.969 7.792 4.518 1.223 -0.498 C14 D3F 20 D3F F1 F1 F 0 1 N N N -24.794 -35.863 7.091 5.567 0.669 0.244 F1 D3F 21 D3F F2 F2 F 0 1 N N N -26.253 -36.817 8.445 4.762 1.036 -1.862 F2 D3F 22 D3F F3 F3 F 0 1 N N N -24.115 -37.137 8.708 4.425 2.592 -0.224 F3 D3F 23 D3F N2 N2 N 1 1 N N N -25.438 -41.770 7.083 1.179 -2.407 -1.196 N2 D3F 24 D3F O5 O5 O -1 1 N N N -26.683 -42.459 6.951 1.053 -3.466 -0.609 O5 D3F 25 D3F O6 O6 O 0 1 N N N -24.348 -42.363 7.795 0.938 -2.338 -2.388 O6 D3F 26 D3F CL1 CL1 CL 0 0 N N N -24.817 -43.821 2.109 -0.121 0.409 -1.431 CL1 D3F 27 D3F CL2 CL2 CL 0 0 N N N -22.023 -47.086 5.281 -5.324 1.864 -1.498 CL2 D3F 28 D3F H2 H2 H 0 1 N N N -23.189 -46.112 2.903 -2.560 1.685 -2.165 H2 D3F 29 D3F H5 H5 H 0 1 N N N -24.230 -42.949 6.487 -3.440 -1.284 1.666 H5 D3F 30 D3F H71 1H7 H 0 1 N N N -21.806 -45.251 7.506 -5.793 0.752 1.630 H71 D3F 31 D3F H72 2H7 H 0 1 N N N -23.249 -44.378 8.125 -6.398 0.179 0.056 H72 D3F 32 D3F H73 3H7 H 0 1 N N N -23.362 -46.123 7.716 -5.816 -0.990 1.266 H73 D3F 33 D3F H10 H10 H 0 1 N N N -25.421 -39.609 8.425 3.410 -0.973 -1.614 H10 D3F 34 D3F H12 H12 H 0 1 N N N -24.769 -37.063 5.062 2.781 1.930 1.446 H12 D3F 35 # # 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 D3F C1 C2 DOUB Y N 1 D3F C1 C6 SING Y N 2 D3F C1 CL2 SING N N 3 D3F C2 C3 SING Y N 4 D3F C2 H2 SING N N 5 D3F C3 C4 DOUB Y N 6 D3F C3 CL1 SING N N 7 D3F C4 C5 SING Y N 8 D3F C4 S1 SING N N 9 D3F C5 C6 DOUB Y N 10 D3F C5 H5 SING N N 11 D3F C6 C7 SING N N 12 D3F C7 H71 SING N N 13 D3F C7 H72 SING N N 14 D3F C7 H73 SING N N 15 D3F S1 O1 DOUB N N 16 D3F S1 O2 DOUB N N 17 D3F S1 C8 SING N N 18 D3F C8 C9 SING Y N 19 D3F C8 C13 DOUB Y N 20 D3F C9 C10 DOUB Y N 21 D3F C9 N2 SING N N 22 D3F C10 C11 SING Y N 23 D3F C10 H10 SING N N 24 D3F C11 C12 DOUB Y N 25 D3F C11 C14 SING N N 26 D3F C12 C13 SING Y N 27 D3F C12 H12 SING N N 28 D3F C13 N1 SING N N 29 D3F N1 O3 SING N N 30 D3F N1 O4 DOUB N N 31 D3F C14 F1 SING N N 32 D3F C14 F2 SING N N 33 D3F C14 F3 SING N N 34 D3F N2 O5 SING N N 35 D3F N2 O6 DOUB N N 36 # # 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 D3F SMILES ACDLabs 10.04 "2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene" D3F SMILES_CANONICAL CACTVS 3.341 "Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O" D3F SMILES CACTVS 3.341 "Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O" D3F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]" D3F SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]" D3F InChI InChI 1.03 "InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3" D3F InChIKey InChI 1.03 INAZPZCJNPPHGV-UHFFFAOYSA-N # # 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 D3F "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-dichloro-5-methylphenyl 2,6-dinitro-4-(trifluoromethyl)phenyl sulfone" D3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-4-methyl-benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D3F "Create component" 2006-05-15 RCSB D3F "Modify descriptor" 2011-06-04 RCSB D3F "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D3F _pdbx_chem_comp_synonyms.name "2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL) BENZENE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##