data_ITB
# 
_chem_comp.id                                    ITB 
_chem_comp.name                                  "2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 N O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        335.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITB 
_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        ? 
_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 
ITB C1   C1   C 0 1 Y N N 19.841 -7.606  17.807 3.151 -0.218 -1.339 C1   ITB 1  
ITB C10  C10  C 0 1 Y N N 18.564 -7.792  17.289 4.105 0.433  -2.146 C10  ITB 2  
ITB C14  C14  C 0 1 N N N 18.152 -8.494  16.021 3.974 1.755  -2.825 C14  ITB 3  
ITB O19  O19  O 0 1 N N N 19.052 -8.892  15.277 3.010 2.497  -2.789 O19  ITB 4  
ITB N15  N15  N 0 1 N N N 16.821 -8.445  15.830 5.193 2.013  -3.538 N15  ITB 5  
ITB C20  C20  C 0 1 N N N 16.229 -9.632  15.215 5.402 3.238  -4.324 C20  ITB 6  
ITB C21  C21  C 0 1 N N N 16.304 -10.967 15.877 5.992 4.286  -3.430 C21  ITB 7  
ITB O23  O23  O 0 1 N N N 16.783 -11.132 17.117 6.177 5.438  -4.126 O23  ITB 8  
ITB O22  O22  O 0 1 N N N 15.914 -11.990 15.280 6.277 4.156  -2.249 O22  ITB 9  
ITB S16  S16  S 0 1 N N N 15.955 -7.804  16.928 6.383 0.792  -3.408 S16  ITB 10 
ITB O18  O18  O 0 1 N N N 15.392 -6.587  16.358 6.538 0.109  -4.674 O18  ITB 11 
ITB O17  O17  O 0 1 N N N 15.097 -8.727  17.639 7.497 1.263  -2.614 O17  ITB 12 
ITB C9   C9   C 0 1 Y N N 17.386 -7.395  17.888 5.346 -0.168 -2.388 C9   ITB 13 
ITB C8   C8   C 0 1 Y N N 17.413 -6.758  19.117 5.709 -1.393 -1.872 C8   ITB 14 
ITB C11  C11  C 0 1 N N N 16.230 -6.239  19.881 7.001 -2.010 -2.128 C11  ITB 15 
ITB O13  O13  O 0 1 N N N 15.220 -5.952  19.052 8.056 -1.403 -2.337 O13  ITB 16 
ITB O12  O12  O 0 1 N N N 16.087 -6.043  21.062 6.939 -3.370 -2.115 O12  ITB 17 
ITB C7   C7   C 0 1 Y N N 18.700 -6.617  19.579 4.778 -2.048 -1.072 C7   ITB 18 
ITB C6   C6   C 0 1 Y N N 19.915 -6.954  19.053 3.512 -1.485 -0.798 C6   ITB 19 
ITB C5   C5   C 0 1 Y N N 21.104 -6.673  19.752 2.600 -2.179 0.013  C5   ITB 20 
ITB C4   C4   C 0 1 Y N N 22.268 -7.080  19.108 1.344 -1.650 0.300  C4   ITB 21 
ITB C3   C3   C 0 1 Y N N 22.229 -7.732  17.863 0.979 -0.415 -0.221 C3   ITB 22 
ITB C2   C2   C 0 1 Y N N 21.023 -7.999  17.212 1.869 0.293  -1.030 C2   ITB 23 
ITB H201 1H20 H 0 0 N N N 15.156 -9.411  15.112 4.439 3.583  -4.708 H201 ITB 24 
ITB H202 2H20 H 0 0 N N N 16.839 -9.771  14.310 6.089 3.022  -5.147 H202 ITB 25 
ITB HO23 HO23 H 0 0 N N N 16.745 -12.052 17.352 6.563 6.145  -3.566 HO23 ITB 26 
ITB HO12 HO12 H 0 0 N N N 15.219 -5.692  21.222 7.806 -3.796 -2.286 HO12 ITB 27 
ITB H7   H7   H 0 1 N N N 18.763 -6.147  20.549 5.036 -3.020 -0.649 H7   ITB 28 
ITB H5   H5   H 0 1 N N N 21.112 -6.180  20.713 2.862 -3.149 0.434  H5   ITB 29 
ITB H4   H4   H 0 1 N N N 23.223 -6.891  19.575 0.652 -2.201 0.929  H4   ITB 30 
ITB H3   H3   H 0 1 N N N 23.156 -8.034  17.398 0.000 0.000  0.001  H3   ITB 31 
ITB H2   H2   H 0 1 N N N 21.015 -8.505  16.258 1.536 1.253  -1.412 H2   ITB 32 
# 
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 
ITB C1  C2   DOUB Y N 1  
ITB C1  C10  SING Y N 2  
ITB C1  C6   SING Y N 3  
ITB C10 C14  SING N N 4  
ITB C10 C9   DOUB Y N 5  
ITB C14 O19  DOUB N N 6  
ITB C14 N15  SING N N 7  
ITB N15 C20  SING N N 8  
ITB N15 S16  SING N N 9  
ITB C20 C21  SING N N 10 
ITB C20 H201 SING N N 11 
ITB C20 H202 SING N N 12 
ITB C21 O22  DOUB N N 13 
ITB C21 O23  SING N N 14 
ITB O23 HO23 SING N N 15 
ITB S16 O18  DOUB N N 16 
ITB S16 O17  DOUB N N 17 
ITB S16 C9   SING N N 18 
ITB C9  C8   SING Y N 19 
ITB C8  C7   DOUB Y N 20 
ITB C8  C11  SING N N 21 
ITB C11 O13  DOUB N N 22 
ITB C11 O12  SING N N 23 
ITB O12 HO12 SING N N 24 
ITB C7  C6   SING Y N 25 
ITB C7  H7   SING N N 26 
ITB C6  C5   DOUB Y N 27 
ITB C5  C4   SING Y N 28 
ITB C5  H5   SING N N 29 
ITB C4  C3   DOUB Y N 30 
ITB C4  H4   SING N N 31 
ITB C3  C2   SING Y N 32 
ITB C3  H3   SING N N 33 
ITB C2  H2   SING N N 34 
# 
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 
ITB SMILES           ACDLabs              10.04 O=C(O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O                                                                                  
ITB InChI            InChI                1.02b InChI=1/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)/f/h16,19H 
ITB InChIKey         InChI                1.02b ZTJGXDGAXGWOGR-YSFRZULJCL                                                                                                     
ITB SMILES_CANONICAL CACTVS               3.341 OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O                                                                                
ITB SMILES           CACTVS               3.341 OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O                                                                                
ITB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O                                                                              
ITB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O                                                                              
# 
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 
ITB "SYSTEMATIC NAME" ACDLabs              10.04 "2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide" 
ITB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxymethyl)-1,3,3-trioxo-naphtho[4,3-d][1,2]thiazole-4-carboxylic acid"               
# 
