data_I7C # _chem_comp.id I7C _chem_comp.name "4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 F3 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 319.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I7C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 I7C C2 C2 C 0 1 Y N N -4.998 1.928 14.665 -0.692 0.841 0.004 C2 I7C 1 I7C C1 C1 C 0 1 Y N N -5.562 2.187 15.917 -1.709 -0.092 0.047 C1 I7C 2 I7C C6 C6 C 0 1 Y N N -5.784 3.512 16.361 -1.406 -1.447 0.064 C6 I7C 3 I7C C5 C5 C 0 1 Y N N -5.418 4.572 15.525 -0.080 -1.860 0.038 C5 I7C 4 I7C C4 C4 C 0 1 Y N N -4.835 4.349 14.242 0.933 -0.922 -0.005 C4 I7C 5 I7C C3 C3 C 0 1 Y N N -4.631 2.982 13.813 0.628 0.427 -0.028 C3 I7C 6 I7C S1 S1 S 0 1 N N N -6.007 0.833 16.947 -3.389 0.437 0.080 S1 I7C 7 I7C N1 N1 N 0 1 N N N -5.387 -0.484 16.340 -4.094 -0.080 -1.326 N1 I7C 8 I7C O1 O1 O 0 1 N N N -5.393 1.037 18.224 -4.016 -0.285 1.132 O1 I7C 9 I7C O2 O2 O 0 1 N N N -7.426 0.751 16.859 -3.365 1.857 0.019 O2 I7C 10 I7C S2 S2 S 0 1 N N N -3.935 2.480 12.240 1.923 1.620 -0.084 S2 I7C 11 I7C N2 N2 N 0 1 N N N -2.386 2.747 12.234 2.768 1.493 1.334 N2 I7C 12 I7C O3 O3 O 0 1 N N N -4.153 1.069 12.125 2.806 1.206 -1.117 O3 I7C 13 I7C O4 O4 O 0 1 N N N -4.525 3.321 11.245 1.295 2.895 -0.064 O4 I7C 14 I7C N3 N3 N 0 1 N N N -6.344 3.807 17.584 -2.432 -2.394 0.109 N3 I7C 15 I7C C7 C7 C 0 1 N N N -4.465 5.527 13.403 2.372 -1.368 -0.033 C7 I7C 16 I7C F1 F1 F 0 1 N N N -5.394 5.857 12.491 3.041 -0.855 1.083 F1 I7C 17 I7C F2 F2 F 0 1 N N N -4.278 6.640 14.132 2.427 -2.766 -0.009 F2 I7C 18 I7C F3 F3 F 0 1 N N N -3.314 5.373 12.721 2.983 -0.898 -1.201 F3 I7C 19 I7C H2 H2 H 0 1 N N N -4.843 0.907 14.350 -0.926 1.895 -0.010 H2 I7C 20 I7C H5 H5 H 0 1 N N N -5.581 5.586 15.859 0.159 -2.913 0.052 H5 I7C 21 I7C HN11 1HN1 H 0 0 N N N -5.256 -0.368 15.355 -5.040 -0.292 -1.345 HN11 I7C 22 I7C HN12 2HN1 H 0 0 N N N -4.505 -0.668 16.774 -3.560 -0.170 -2.131 HN12 I7C 23 I7C HN21 1HN2 H 0 0 N N N -2.061 2.804 11.290 2.503 0.840 2.000 HN21 I7C 24 I7C HN22 2HN2 H 0 0 N N N -2.195 3.608 12.705 3.530 2.071 1.498 HN22 I7C 25 I7C HN31 1HN3 H 0 0 N N N -5.623 3.879 18.273 -3.358 -2.104 0.127 HN31 I7C 26 I7C HN32 2HN3 H 0 0 N N N -6.835 4.676 17.525 -2.220 -3.340 0.121 HN32 I7C 27 # 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 I7C O4 S2 DOUB N N 1 I7C O3 S2 DOUB N N 2 I7C N2 S2 SING N N 3 I7C S2 C3 SING N N 4 I7C F1 C7 SING N N 5 I7C F3 C7 SING N N 6 I7C C7 F2 SING N N 7 I7C C7 C4 SING N N 8 I7C C3 C4 DOUB Y N 9 I7C C3 C2 SING Y N 10 I7C C4 C5 SING Y N 11 I7C C2 C1 DOUB Y N 12 I7C C5 C6 DOUB Y N 13 I7C C1 C6 SING Y N 14 I7C C1 S1 SING N N 15 I7C N1 S1 SING N N 16 I7C C6 N3 SING N N 17 I7C O2 S1 DOUB N N 18 I7C S1 O1 DOUB N N 19 I7C C2 H2 SING N N 20 I7C C5 H5 SING N N 21 I7C N1 HN11 SING N N 22 I7C N1 HN12 SING N N 23 I7C N2 HN21 SING N N 24 I7C N2 HN22 SING N N 25 I7C N3 HN31 SING N N 26 I7C N3 HN32 SING N N 27 # 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 I7C SMILES ACDLabs 10.04 "O=S(=O)(c1cc(c(cc1N)C(F)(F)F)S(=O)(=O)N)N" I7C SMILES_CANONICAL CACTVS 3.341 "Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F" I7C SMILES CACTVS 3.341 "Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F" I7C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F" I7C SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F" I7C InChI InChI 1.03 "InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)" I7C InChIKey InChI 1.03 KRVABEGPNKGLOT-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 I7C "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide" I7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I7C "Create component" 2007-05-02 EBI I7C "Modify aromatic_flag" 2011-06-04 RCSB I7C "Modify descriptor" 2011-06-04 RCSB #