data_I7B # _chem_comp.id I7B _chem_comp.name 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 Cl 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 285.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I7B _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 I7B C2 C2 C 0 1 Y N N -5.001 1.888 14.428 0.271 0.698 -0.003 C2 I7B 1 I7B C1 C1 C 0 1 Y N N -4.688 2.868 13.469 1.391 -0.109 -0.044 C1 I7B 2 I7B C6 C6 C 0 1 Y N N -4.986 4.233 13.689 1.250 -1.491 -0.054 C6 I7B 3 I7B C5 C5 C 0 1 Y N N -5.603 4.596 14.895 -0.018 -2.057 -0.022 C5 I7B 4 I7B C4 C4 C 0 1 Y N N -5.928 3.629 15.870 -1.135 -1.245 0.019 C4 I7B 5 I7B C3 C3 C 0 1 Y N N -5.621 2.263 15.631 -0.990 0.132 0.028 C3 I7B 6 I7B S1 S1 S 0 1 N N N -3.926 2.354 11.965 2.997 0.614 -0.085 S1 I7B 7 I7B N1 N1 N 0 1 N N N -2.421 2.828 11.987 3.761 0.191 1.322 N1 I7B 8 I7B O2 O2 O 0 1 N N N -3.922 0.930 11.935 3.703 -0.034 -1.135 O2 I7B 9 I7B O1 O1 O 0 1 N N N -4.600 3.062 10.926 2.805 2.021 -0.030 O1 I7B 10 I7B S2 S2 S 0 1 N N N -5.999 0.965 16.797 -2.417 1.165 0.088 S2 I7B 11 I7B N2 N2 N 0 1 N N N -5.432 -0.399 16.256 -3.250 0.932 -1.323 N2 I7B 12 I7B O3 O3 O 0 1 N N N -5.327 1.262 18.024 -3.238 0.655 1.129 O3 I7B 13 I7B O4 O4 O 0 1 N N N -7.427 0.862 16.803 -1.943 2.505 0.058 O4 I7B 14 I7B N3 N3 N 0 1 N N N -4.695 5.229 12.764 2.382 -2.309 -0.096 N3 I7B 15 I7B CL1 CL1 CL 0 0 N N N -6.666 4.103 17.304 -2.720 -1.951 0.058 CL1 I7B 16 I7B H2 H2 H 0 1 N N N -4.765 0.851 14.240 0.380 1.772 0.009 H2 I7B 17 I7B H5 H5 H 0 1 N N N -5.834 5.635 15.081 -0.130 -3.131 -0.030 H5 I7B 18 I7B HN11 1HN1 H 0 0 N N N -2.089 2.928 11.049 3.303 -0.360 1.976 HN11 I7B 19 I7B HN12 2HN1 H 0 0 N N N -2.355 3.707 12.459 4.666 0.495 1.493 HN12 I7B 20 I7B HN21 1HN2 H 0 0 N N N -5.312 -0.341 15.265 -2.914 0.311 -1.988 HN21 I7B 21 I7B HN22 2HN2 H 0 0 N N N -4.550 -0.588 16.688 -4.075 1.416 -1.485 HN22 I7B 22 I7B HN31 1HN3 H 0 0 N N N -4.625 6.110 13.233 3.266 -1.912 -0.118 HN31 I7B 23 I7B HN32 2HN3 H 0 0 N N N -3.827 5.022 12.313 2.282 -3.274 -0.103 HN32 I7B 24 # 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 I7B O1 S1 DOUB N N 1 I7B O2 S1 DOUB N N 2 I7B S1 N1 SING N N 3 I7B S1 C1 SING N N 4 I7B N3 C6 SING N N 5 I7B C1 C6 DOUB Y N 6 I7B C1 C2 SING Y N 7 I7B C6 C5 SING Y N 8 I7B C2 C3 DOUB Y N 9 I7B C5 C4 DOUB Y N 10 I7B C3 C4 SING Y N 11 I7B C3 S2 SING N N 12 I7B C4 CL1 SING N N 13 I7B N2 S2 SING N N 14 I7B S2 O4 DOUB N N 15 I7B S2 O3 DOUB N N 16 I7B C2 H2 SING N N 17 I7B C5 H5 SING N N 18 I7B N1 HN11 SING N N 19 I7B N1 HN12 SING N N 20 I7B N2 HN21 SING N N 21 I7B N2 HN22 SING N N 22 I7B N3 HN31 SING N N 23 I7B N3 HN32 SING N N 24 # 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 I7B SMILES ACDLabs 10.04 "O=S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N" I7B SMILES_CANONICAL CACTVS 3.341 "Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O" I7B SMILES CACTVS 3.341 "Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O" I7B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N" I7B SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N" I7B InChI InChI 1.03 "InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)" I7B InChIKey InChI 1.03 IHJCXVZDYSXXFT-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 I7B "SYSTEMATIC NAME" ACDLabs 10.04 4-amino-6-chlorobenzene-1,3-disulfonamide I7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-6-chloro-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 I7B "Create component" 2007-05-02 EBI I7B "Modify aromatic_flag" 2011-06-04 RCSB I7B "Modify descriptor" 2011-06-04 RCSB #