data_892
# 
_chem_comp.id                                    892 
_chem_comp.name                                  "3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 Br2 N2 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        658.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     892 
_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        1T49 
_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 
892 BR22 BR22 BR 0 0 N N N 48.231 31.085 25.352 -2.104 -1.961 -4.833 BR22 892 1  
892 C13  C13  C  0 1 Y N N 50.073 30.809 25.117 -0.636 -0.795 -4.586 C13  892 2  
892 C14  C14  C  0 1 Y N N 50.827 30.351 26.289 -0.135 -0.071 -5.663 C14  892 3  
892 O20  O20  O  0 1 N N N 50.203 30.147 27.477 -0.701 -0.203 -6.889 O20  892 4  
892 C15  C15  C  0 1 Y N N 52.268 30.119 26.129 0.944  0.786  -5.486 C15  892 5  
892 BR21 BR21 BR 0 0 N N N 53.255 29.530 27.626 1.621  1.767  -6.954 BR21 892 6  
892 C16  C16  C  0 1 Y N N 52.854 30.346 24.888 1.521  0.923  -4.242 C16  892 7  
892 C12  C12  C  0 1 Y N N 50.728 31.009 23.905 -0.061 -0.667 -3.340 C12  892 8  
892 C11  C11  C  0 1 Y N N 52.102 30.777 23.790 1.020  0.198  -3.158 C11  892 9  
892 C03  C03  C  0 1 N N N 52.759 31.009 22.453 1.636  0.342  -1.824 C03  892 10 
892 O19  O19  O  0 1 N N N 52.205 31.787 21.682 2.645  1.008  -1.688 O19  892 11 
892 C9   C9   C  0 1 Y N N 53.901 30.397 22.072 1.029  -0.318 -0.659 C9   892 12 
892 C8   C8   C  0 1 Y N N 54.399 29.200 22.446 1.348  -1.541 -0.148 C8   892 13 
892 C17  C17  C  0 1 N N N 53.799 28.224 23.427 2.407  -2.460 -0.699 C17  892 14 
892 C18  C18  C  0 1 N N N 54.893 27.714 24.346 3.757  -2.123 -0.063 C18  892 15 
892 C5   C5   C  0 1 Y N N 54.884 30.941 21.084 -0.053 0.202  0.198  C5   892 16 
892 C6   C6   C  0 1 Y N N 54.929 32.114 20.349 -0.802 1.373  0.210  C6   892 17 
892 C4   C4   C  0 1 Y N N 55.948 29.951 20.968 -0.271 -0.787 1.168  C4   892 18 
892 O7   O7   O  0 1 Y N N 55.666 28.897 21.782 0.584  -1.800 0.918  O7   892 19 
892 C3   C3   C  0 1 Y N N 57.029 30.138 20.128 -1.243 -0.583 2.139  C3   892 20 
892 C2   C2   C  0 1 Y N N 57.064 31.322 19.399 -1.980 0.581  2.142  C2   892 21 
892 C1   C1   C  0 1 Y N N 56.039 32.278 19.510 -1.763 1.558  1.183  C1   892 22 
892 S01  S01  S  0 1 N N N 58.395 31.572 18.329 -3.211 0.831  3.378  S01  892 23 
892 O01  O01  O  0 1 N N N 58.354 30.567 17.268 -4.176 1.694  2.792  O01  892 24 
892 O02  O02  O  0 1 N N N 58.271 32.910 17.743 -3.480 -0.453 3.921  O02  892 25 
892 N01  N01  N  0 1 N N N 59.890 31.395 19.173 -2.514 1.701  4.603  N01  892 26 
892 C02  C02  C  0 1 Y N N 60.167 32.078 20.306 -1.398 1.193  5.272  C02  892 27 
892 C01  C01  C  0 1 Y N N 61.029 31.514 21.240 -1.198 -0.178 5.350  C01  892 28 
892 C04  C04  C  0 1 Y N N 59.612 33.334 20.546 -0.490 2.059  5.867  C04  892 29 
892 C07  C07  C  0 1 Y N N 59.920 34.018 21.721 0.611  1.554  6.529  C07  892 30 
892 C06  C06  C  0 1 Y N N 60.785 33.446 22.653 0.810  0.188  6.600  C06  892 31 
892 C05  C05  C  0 1 Y N N 61.339 32.195 22.412 -0.091 -0.677 6.009  C05  892 32 
892 S02  S02  S  0 1 N N N 61.187 34.307 24.158 2.218  -0.452 7.444  S02  892 33 
892 O05  O05  O  0 1 N N N 61.382 33.342 25.225 2.432  -1.751 6.909  O05  892 34 
892 O03  O03  O  0 1 N N N 62.407 35.071 23.964 3.173  0.599  7.456  O03  892 35 
892 N02  N02  N  0 1 N N N 59.912 35.326 24.551 1.783  -0.683 9.026  N02  892 36 
892 H20  H20  H  0 1 N N N 50.691 29.850 28.236 -0.235 -0.923 -7.336 H20  892 37 
892 H16  H16  H  0 1 N N N 53.938 30.181 24.772 2.359  1.590  -4.106 H16  892 38 
892 H12  H12  H  0 1 N N N 50.154 31.354 23.029 -0.450 -1.230 -2.505 H12  892 39 
892 H171 1H17 H  0 0 N N N 53.249 27.397 22.921 2.473  -2.333 -1.780 H171 892 40 
892 H172 2H17 H  0 0 N N N 52.941 28.660 23.989 2.146  -3.494 -0.471 H172 892 41 
892 H181 1H18 H  0 0 N N N 55.443 28.542 24.852 4.523  -2.788 -0.461 H181 892 42 
892 H182 2H18 H  0 0 N N N 54.450 26.993 25.071 4.018  -1.090 -0.291 H182 892 43 
892 H183 3H18 H  0 0 N N N 55.751 27.278 23.784 3.691  -2.251 1.017  H183 892 44 
892 H6   H6   H  0 1 N N N 54.130 32.871 20.427 -0.633 2.134  -0.536 H6   892 45 
892 H3   H3   H  0 1 N N N 57.825 29.379 20.044 -1.421 -1.337 2.892  H3   892 46 
892 H1   H1   H  0 1 N N N 56.109 33.201 18.910 -2.348 2.466  1.196  H1   892 47 
892 H01  H01  H  0 1 N N N 60.643 31.579 18.510 -2.881 2.563  4.855  H01  892 48 
892 H2   H2   H  0 1 N N N 61.469 30.521 21.050 -1.903 -0.855 4.889  H2   892 49 
892 H04  H04  H  0 1 N N N 58.930 33.786 19.807 -0.645 3.127  5.812  H04  892 50 
892 H07  H07  H  0 1 N N N 59.480 35.011 21.913 1.318  2.227  6.991  H07  892 51 
892 H05  H05  H  0 1 N N N 62.024 31.743 23.150 0.066  -1.743 6.066  H05  892 52 
892 H021 1H02 H  0 0 N N N 59.021 34.832 24.610 2.428  -1.034 9.660  H021 892 53 
892 H022 2H02 H  0 0 N N N 60.142 35.819 25.414 0.884  -0.468 9.318  H022 892 54 
# 
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 
892 BR22 C13  SING N N 1  
892 C13  C14  DOUB Y N 2  
892 C13  C12  SING Y N 3  
892 C14  O20  SING N N 4  
892 C14  C15  SING Y N 5  
892 O20  H20  SING N N 6  
892 C15  BR21 SING N N 7  
892 C15  C16  DOUB Y N 8  
892 C16  C11  SING Y N 9  
892 C16  H16  SING N N 10 
892 C12  C11  DOUB Y N 11 
892 C12  H12  SING N N 12 
892 C11  C03  SING N N 13 
892 C03  O19  DOUB N N 14 
892 C03  C9   SING N N 15 
892 C9   C8   DOUB Y N 16 
892 C9   C5   SING Y N 17 
892 C8   C17  SING N N 18 
892 C8   O7   SING Y N 19 
892 C17  C18  SING N N 20 
892 C17  H171 SING N N 21 
892 C17  H172 SING N N 22 
892 C18  H181 SING N N 23 
892 C18  H182 SING N N 24 
892 C18  H183 SING N N 25 
892 C5   C6   DOUB Y N 26 
892 C5   C4   SING Y N 27 
892 C6   C1   SING Y N 28 
892 C6   H6   SING N N 29 
892 C4   O7   SING Y N 30 
892 C4   C3   DOUB Y N 31 
892 C3   C2   SING Y N 32 
892 C3   H3   SING N N 33 
892 C2   C1   DOUB Y N 34 
892 C2   S01  SING N N 35 
892 C1   H1   SING N N 36 
892 S01  O01  DOUB N N 37 
892 S01  O02  DOUB N N 38 
892 S01  N01  SING N N 39 
892 N01  C02  SING N N 40 
892 N01  H01  SING N N 41 
892 C02  C01  DOUB Y N 42 
892 C02  C04  SING Y N 43 
892 C01  C05  SING Y N 44 
892 C01  H2   SING N N 45 
892 C04  C07  DOUB Y N 46 
892 C04  H04  SING N N 47 
892 C07  C06  SING Y N 48 
892 C07  H07  SING N N 49 
892 C06  C05  DOUB Y N 50 
892 C06  S02  SING N N 51 
892 C05  H05  SING N N 52 
892 S02  O05  DOUB N N 53 
892 S02  O03  DOUB N N 54 
892 S02  N02  SING N N 55 
892 N02  H021 SING N N 56 
892 N02  H022 SING N N 57 
# 
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 
892 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c4ccc2c(oc(c2C(=O)c3cc(Br)c(O)c(Br)c3)CC)c4                                                                                                          
892 InChI            InChI                1.02b InChI=1/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)/f/h26H2 
892 InChIKey         InChI                1.02b VSYGXLAJQDAWCZ-CKFYMFOVCM                                                                                                                                                          
892 SMILES_CANONICAL CACTVS               3.341 CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O                                                                                                        
892 SMILES           CACTVS               3.341 CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O                                                                                                        
892 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N)C(=O)c4cc(c(c(c4)Br)O)Br                                                                                                          
892 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N)C(=O)c4cc(c(c(c4)Br)O)Br                                                                                                          
# 
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 
892 "SYSTEMATIC NAME" ACDLabs              10.04 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide 
892 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(3,5-dibromo-4-hydroxy-phenyl)carbonyl-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide  
# 
