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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b INAZPZCJNPPHGV-UHFFFAOYAF                                                                                          
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-]                                             
# 
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 
# 
