data_I7A # _chem_comp.id I7A _chem_comp.name 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 Cl2 N2 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 305.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I7A _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 I7A S1 S1 S 0 1 N N N -3.852 2.169 11.907 -3.238 0.482 -0.095 S1 I7A 1 I7A O1 O1 O 0 1 N N N -4.504 2.930 10.888 -3.974 -0.619 -0.610 O1 I7A 2 I7A O2 O2 O 0 1 N N N -3.888 0.743 11.855 -3.264 1.776 -0.682 O2 I7A 3 I7A N1 N1 N 0 1 N N N -2.341 2.620 11.969 -3.719 0.671 1.478 N1 I7A 4 I7A S2 S2 S 0 1 N N N -5.944 0.790 16.762 2.056 1.757 -0.087 S2 I7A 5 I7A O3 O3 O 0 1 N N N -5.242 1.114 17.971 1.408 3.021 -0.093 O3 I7A 6 I7A O4 O4 O 0 1 N N N -7.369 0.769 16.772 2.977 1.351 -1.091 O4 I7A 7 I7A N2 N2 N 0 1 N N N -5.409 -0.595 16.252 2.861 1.650 1.356 N2 I7A 8 I7A C1 C1 C 0 1 Y N N -4.590 2.653 13.435 -1.549 -0.018 -0.067 C1 I7A 9 I7A C2 C2 C 0 1 Y N N -4.929 1.671 14.382 -0.546 0.934 -0.085 C2 I7A 10 I7A C3 C3 C 0 1 Y N N -5.526 2.058 15.595 0.779 0.543 -0.064 C3 I7A 11 I7A C4 C4 C 0 1 Y N N -5.782 3.421 15.860 1.104 -0.801 -0.024 C4 I7A 12 I7A C5 C5 C 0 1 Y N N -5.431 4.387 14.907 0.100 -1.755 -0.006 C5 I7A 13 I7A C6 C6 C 0 1 Y N N -4.837 4.024 13.691 -1.227 -1.361 -0.022 C6 I7A 14 I7A CL1 CL1 CL 0 0 N N N -6.514 3.904 17.314 2.768 -1.293 0.002 CL1 I7A 15 I7A CL2 CL2 CL 0 0 N N N -5.734 6.046 15.232 0.505 -3.442 0.043 CL2 I7A 16 I7A HN11 1HN1 H 0 0 N N N -1.983 2.715 11.040 -4.406 1.320 1.701 HN11 I7A 17 I7A HN12 2HN1 H 0 0 N N N -2.274 3.498 12.444 -3.315 0.134 2.177 HN12 I7A 18 I7A HN21 1HN2 H 0 0 N N N -5.295 -0.564 15.259 2.569 2.180 2.114 HN21 I7A 19 I7A HN22 2HN2 H 0 0 N N N -4.528 -0.791 16.682 3.624 1.058 1.444 HN22 I7A 20 I7A H2 H2 H 0 1 N N N -4.733 0.628 14.180 -0.799 1.983 -0.116 H2 I7A 21 I7A H6 H6 H 0 1 N N N -4.572 4.776 12.962 -2.010 -2.104 -0.004 H6 I7A 22 # 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 I7A O1 S1 DOUB N N 1 I7A O2 S1 DOUB N N 2 I7A S1 N1 SING N N 3 I7A S1 C1 SING N N 4 I7A C1 C6 DOUB Y N 5 I7A C1 C2 SING Y N 6 I7A C6 C5 SING Y N 7 I7A C2 C3 DOUB Y N 8 I7A C5 CL2 SING N N 9 I7A C5 C4 DOUB Y N 10 I7A C3 C4 SING Y N 11 I7A C3 S2 SING N N 12 I7A C4 CL1 SING N N 13 I7A N2 S2 SING N N 14 I7A S2 O4 DOUB N N 15 I7A S2 O3 DOUB N N 16 I7A N1 HN11 SING N N 17 I7A N1 HN12 SING N N 18 I7A N2 HN21 SING N N 19 I7A N2 HN22 SING N N 20 I7A C2 H2 SING N N 21 I7A C6 H6 SING N N 22 # 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 I7A SMILES ACDLabs 10.04 "Clc1c(cc(cc1Cl)S(=O)(=O)N)S(=O)(=O)N" I7A SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O" I7A SMILES CACTVS 3.341 "N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O" I7A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N" I7A SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N" I7A InChI InChI 1.03 "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)" I7A InChIKey InChI 1.03 GJQPMPFPNINLKP-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 I7A "SYSTEMATIC NAME" ACDLabs 10.04 4,5-dichlorobenzene-1,3-disulfonamide I7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5-dichlorobenzene-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 I7A "Create component" 2007-05-02 EBI I7A "Modify aromatic_flag" 2011-06-04 RCSB I7A "Modify descriptor" 2011-06-04 RCSB #