data_ITA
# 
_chem_comp.id                                    ITA 
_chem_comp.name                                  "{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 N O9 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 CARBOXYMETHYL ESTER" 
_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                        393.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITA 
_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 
ITA C1   C1   C 0 1 Y N N -22.245 7.424  -10.440 3.512 -1.485 -0.798 C1   ITA 1  
ITA C2   C2   C 0 1 Y N N -23.064 6.485  -9.812  2.600 -2.179 0.013  C2   ITA 2  
ITA C3   C3   C 0 1 Y N N -23.287 5.250  -10.449 1.344 -1.650 0.300  C3   ITA 3  
ITA C4   C4   C 0 1 Y N N -22.704 4.952  -11.683 0.979 -0.415 -0.221 C4   ITA 4  
ITA C5   C5   C 0 1 Y N N -21.878 5.896  -12.317 1.869 0.293  -1.030 C5   ITA 5  
ITA C6   C6   C 0 1 Y N N -21.662 7.120  -11.680 3.151 -0.218 -1.339 C6   ITA 6  
ITA C7   C7   C 0 1 Y N N -20.847 8.090  -12.264 4.105 0.433  -2.146 C7   ITA 7  
ITA C8   C8   C 0 1 N N N -20.090 8.064  -13.575 3.974 1.755  -2.825 C8   ITA 8  
ITA N9   N9   N 0 1 N N N -19.419 9.201  -13.783 5.193 2.013  -3.538 N9   ITA 9  
ITA C10  C10  C 0 1 N N N -18.953 9.351  -15.154 5.402 3.238  -4.324 C10  ITA 10 
ITA C11  C11  C 0 1 N N N -17.681 8.558  -15.357 5.992 4.286  -3.430 C11  ITA 11 
ITA O12  O12  O 0 1 N N N -17.035 8.256  -14.240 6.277 4.156  -2.249 O12  ITA 12 
ITA O13  O13  O 0 1 N N N -17.294 8.230  -16.461 6.177 5.438  -4.126 O13  ITA 13 
ITA S14  S14  S 0 1 N N N -19.533 10.278 -12.706 6.383 0.792  -3.408 S14  ITA 14 
ITA O15  O15  O 0 1 N N N -20.086 11.490 -13.237 7.497 1.263  -2.614 O15  ITA 15 
ITA O16  O16  O 0 1 N N N -18.241 10.320 -12.037 6.539 0.109  -4.674 O16  ITA 16 
ITA C17  C17  C 0 1 Y N N -20.606 9.323  -11.672 5.346 -0.168 -2.388 C17  ITA 17 
ITA C18  C18  C 0 1 Y N N -21.188 9.627  -10.435 5.709 -1.393 -1.872 C18  ITA 18 
ITA C19  C19  C 0 1 N N N -20.967 10.944 -9.737  7.001 -2.010 -2.128 C19  ITA 19 
ITA O20  O20  O 0 1 N N N -21.761 11.275 -8.702  6.918 -3.376 -2.111 O20  ITA 20 
ITA C21  C21  C 0 1 N N N -21.422 12.586 -8.236  8.129 -4.100 -2.350 C21  ITA 21 
ITA C22  C22  C 0 1 N N N -20.448 12.573 -7.099  7.857 -5.578 -2.296 C22  ITA 22 
ITA O23  O23  O 0 1 N N N -19.965 11.405 -6.700  6.778 -6.098 -2.059 O23  ITA 23 
ITA O24  O24  O 0 1 N N N -20.094 13.608 -6.538  8.994 -6.273 -2.551 O24  ITA 24 
ITA O25  O25  O 0 1 N N N -20.075 11.689 -10.119 8.048 -1.383 -2.335 O25  ITA 25 
ITA C26  C26  C 0 1 Y N N -22.013 8.665  -9.823  4.778 -2.048 -1.072 C26  ITA 26 
ITA O27  O27  O 0 1 N N N -20.137 7.089  -14.305 3.010 2.497  -2.789 O27  ITA 27 
ITA H24  H24  H 0 1 N N N -19.477 13.399 -5.846  8.845 -7.243 -2.523 H24  ITA 28 
ITA H211 1H21 H 0 0 N N N -20.970 13.142 -9.071  8.496 -3.836 -3.345 H211 ITA 29 
ITA H212 2H21 H 0 0 N N N -22.348 13.056 -7.872  8.865 -3.825 -1.589 H212 ITA 30 
ITA H26  H26  H 0 1 N N N -22.472 8.883  -8.870  5.036 -3.020 -0.649 H26  ITA 31 
ITA H2   H2   H 0 1 N N N -23.518 6.702  -8.856  2.862 -3.149 0.434  H2   ITA 32 
ITA H3   H3   H 0 1 N N N -23.922 4.517  -9.974  0.652 -2.201 0.929  H3   ITA 33 
ITA H4   H4   H 0 1 N N N -22.888 3.996  -12.150 0.000 0.000  0.001  H4   ITA 34 
ITA H5   H5   H 0 1 N N N -21.422 5.680  -13.272 1.536 1.253  -1.412 H5   ITA 35 
ITA H101 1H10 H 0 0 N N N -19.726 8.981  -15.843 4.439 3.583  -4.708 H101 ITA 36 
ITA H102 2H10 H 0 0 N N N -18.752 10.414 -15.353 6.089 3.022  -5.147 H102 ITA 37 
ITA H13  H13  H 0 1 N N N -16.483 7.741  -16.381 6.563 6.145  -3.566 H13  ITA 38 
# 
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 
ITA C1  C26  DOUB Y N 1  
ITA C1  C2   SING Y N 2  
ITA C1  C6   SING Y N 3  
ITA C2  C3   DOUB Y N 4  
ITA C2  H2   SING N N 5  
ITA C3  C4   SING Y N 6  
ITA C3  H3   SING N N 7  
ITA C4  C5   DOUB Y N 8  
ITA C4  H4   SING N N 9  
ITA C5  C6   SING Y N 10 
ITA C5  H5   SING N N 11 
ITA C6  C7   DOUB Y N 12 
ITA C7  C8   SING N N 13 
ITA C7  C17  SING Y N 14 
ITA C8  O27  DOUB N N 15 
ITA C8  N9   SING N N 16 
ITA N9  C10  SING N N 17 
ITA N9  S14  SING N N 18 
ITA C10 C11  SING N N 19 
ITA C10 H101 SING N N 20 
ITA C10 H102 SING N N 21 
ITA C11 O12  DOUB N N 22 
ITA C11 O13  SING N N 23 
ITA O13 H13  SING N N 24 
ITA S14 O15  DOUB N N 25 
ITA S14 O16  DOUB N N 26 
ITA S14 C17  SING N N 27 
ITA C17 C18  DOUB Y N 28 
ITA C18 C19  SING N N 29 
ITA C18 C26  SING Y N 30 
ITA C19 O20  SING N N 31 
ITA C19 O25  DOUB N N 32 
ITA O20 C21  SING N N 33 
ITA C21 C22  SING N N 34 
ITA C21 H211 SING N N 35 
ITA C21 H212 SING N N 36 
ITA C22 O23  DOUB N N 37 
ITA C22 O24  SING N N 38 
ITA O24 H24  SING N N 39 
ITA C26 H26  SING N N 40 
# 
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 
ITA SMILES           ACDLabs              10.04 O=C(O)COC(=O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O                                                                                          
ITA InChI            InChI                1.02b InChI=1/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)/f/h18,20H 
ITA InChIKey         InChI                1.02b IXLBOIRSEDMRPI-CMLSCEPHCR                                                                                                                    
ITA SMILES_CANONICAL CACTVS               3.341 OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13                                                                                      
ITA SMILES           CACTVS               3.341 OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13                                                                                      
ITA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O                                                                                      
ITA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=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 
ITA "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1H)-yl}acetic acid" 
ITA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-(carboxymethyloxycarbonyl)-1,3,3-trioxo-naphtho[1,2-d][1,2]thiazol-2-yl]ethanoic acid"   
# 
