data_INR
# 
_chem_comp.id                                    INR 
_chem_comp.name                                  
;2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         INDIRUBIN-5-SULPHONATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-17 
_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                        342.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1E9H 
_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 
INR C1  C1  C 0 1 Y N N 5.479  42.288 49.591 ? ? ? C1  INR 1  
INR C2  C2  C 0 1 Y N N 4.474  42.643 50.507 ? ? ? C2  INR 2  
INR C6  C6  C 0 1 Y N N 5.251  41.307 48.589 ? ? ? C6  INR 3  
INR N7  N7  N 0 1 N N N 6.596  42.991 49.815 ? ? ? N7  INR 4  
INR C3  C3  C 0 1 Y N N 3.185  42.041 50.488 ? ? ? C3  INR 5  
INR C8  C8  C 0 1 N N N 5.139  43.688 51.353 ? ? ? C8  INR 6  
INR C4  C4  C 0 1 Y N N 2.939  41.052 49.489 ? ? ? C4  INR 7  
INR C5  C5  C 0 1 Y N N 3.962  40.688 48.549 ? ? ? C5  INR 8  
INR O10 O10 O 0 1 N N N 4.608  44.260 52.282 ? ? ? O10 INR 9  
INR C9  C9  C 0 1 N N N 6.514  43.828 50.830 ? ? ? C9  INR 10 
INR C11 C11 C 0 1 N N N 7.575  44.609 51.186 ? ? ? C11 INR 11 
INR C12 C12 C 0 1 N N N 8.895  44.592 50.514 ? ? ? C12 INR 12 
INR C15 C15 C 0 1 Y N N 7.776  45.632 52.303 ? ? ? C15 INR 13 
INR O13 O13 O 0 1 N N N 9.167  43.886 49.543 ? ? ? O13 INR 14 
INR N14 N14 N 0 1 N N N 9.694  45.429 51.104 ? ? ? N14 INR 15 
INR C16 C16 C 0 1 Y N N 9.111  46.047 52.134 ? ? ? C16 INR 16 
INR C20 C20 C 0 1 Y N N 6.991  46.187 53.355 ? ? ? C20 INR 17 
INR C19 C19 C 0 1 Y N N 7.591  47.156 54.223 ? ? ? C19 INR 18 
INR C18 C18 C 0 1 Y N N 8.941  47.558 54.040 ? ? ? C18 INR 19 
INR S21 S21 S 0 1 N N N 6.585  47.819 55.525 ? ? ? S21 INR 20 
INR C17 C17 C 0 1 Y N N 9.716  47.006 52.984 ? ? ? C17 INR 21 
INR O24 O24 O 0 1 N N N 7.483  48.751 56.254 ? ? ? O24 INR 22 
INR O23 O23 O 0 1 N N N 6.190  46.745 56.409 ? ? ? O23 INR 23 
INR O22 O22 O 0 1 N N N 5.563  48.627 54.891 ? ? ? O22 INR 24 
INR HC6 HC6 H 0 1 N N N 6.043  41.036 47.870 ? ? ? HC6 INR 25 
INR H7  H7  H 0 1 N N N 6.883  43.483 48.969 ? ? ? H7  INR 26 
INR HC3 HC3 H 0 1 N N N 2.409  42.328 51.217 ? ? ? HC3 INR 27 
INR HC4 HC4 H 0 1 N N N 1.950  40.565 49.443 ? ? ? HC4 INR 28 
INR HC5 HC5 H 0 1 N N N 3.754  39.920 47.784 ? ? ? HC5 INR 29 
INR H14 H14 H 0 1 N N N 10.655 45.581 50.798 ? ? ? H14 INR 30 
INR H20 H20 H 0 1 N N N 5.942  45.873 53.494 ? ? ? H20 INR 31 
INR H18 H18 H 0 1 N N N 9.389  48.301 54.720 ? ? ? H18 INR 32 
INR H17 H17 H 0 1 N N N 10.763 47.314 52.827 ? ? ? H17 INR 33 
INR H24 H24 H 0 1 N N N 6.944  49.106 56.951 ? ? ? H24 INR 34 
# 
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 
INR C1  C2  DOUB Y N 1  
INR C1  C6  SING Y N 2  
INR C1  N7  SING N N 3  
INR C2  C3  SING Y N 4  
INR C2  C8  SING N N 5  
INR C6  C5  DOUB Y N 6  
INR C6  HC6 SING N N 7  
INR N7  C9  SING N N 8  
INR N7  H7  SING N N 9  
INR C3  C4  DOUB Y N 10 
INR C3  HC3 SING N N 11 
INR C8  O10 DOUB N N 12 
INR C8  C9  SING N N 13 
INR C4  C5  SING Y N 14 
INR C4  HC4 SING N N 15 
INR C5  HC5 SING N N 16 
INR C9  C11 DOUB N Z 17 
INR C11 C12 SING N N 18 
INR C11 C15 SING N N 19 
INR C12 O13 DOUB N N 20 
INR C12 N14 SING N N 21 
INR C15 C16 DOUB Y N 22 
INR C15 C20 SING Y N 23 
INR N14 C16 SING N N 24 
INR N14 H14 SING N N 25 
INR C16 C17 SING Y N 26 
INR C20 C19 DOUB Y N 27 
INR C20 H20 SING N N 28 
INR C19 C18 SING Y N 29 
INR C19 S21 SING N N 30 
INR C18 C17 DOUB Y N 31 
INR C18 H18 SING N N 32 
INR S21 O24 SING N N 33 
INR S21 O23 DOUB N N 34 
INR S21 O22 DOUB N N 35 
INR C17 H17 SING N N 36 
INR O24 H24 SING N N 37 
# 
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 
INR SMILES           ACDLabs              10.04 O=S(=O)(O)c1cc\2c(cc1)NC(=O)C/2=C4\C(=O)c3ccccc3N4                                                                                              
INR InChI            InChI                1.02b InChI=1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-/f/h18,21H 
INR InChIKey         InChI                1.02b IHBOEHLUIBMBMY-FROGFLCSDM                                                                                                                       
INR SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c1                                                                                               
INR SMILES           CACTVS               3.341 O[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1                                                                                                 
INR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/N2                                                                                           
INR SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)S(=O)(=O)O)N2                                                                                               
# 
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 
INR "SYSTEMATIC NAME" ACDLabs              10.04 
;(2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
;
INR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3Z)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid"   
# 
