data_LDT
# 
_chem_comp.id                                    LDT 
_chem_comp.name                                  IDD594 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 Br F2 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-16 
_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                        416.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LDT 
_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        1US0 
_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 
LDT C2   C2   C  0 1 Y N N 15.640 -9.411  18.120 -1.778 0.128  4.475  C2   LDT 1  
LDT C3   C3   C  0 1 Y N N 15.972 -10.323 15.523 -2.066 0.164  1.709  C3   LDT 2  
LDT C4   C4   C  0 1 Y N N 16.525 -8.763  17.266 -0.650 0.088  3.672  C4   LDT 3  
LDT C5   C5   C  0 1 Y N N 14.952 -10.500 17.637 -3.036 0.185  3.901  C5   LDT 4  
LDT C6   C6   C  0 1 Y N N 15.090 -10.989 16.346 -3.177 0.203  2.520  C6   LDT 5  
LDT C7   C7   C  0 1 Y N N 16.686 -9.210  15.939 -0.789 0.111  2.276  C7   LDT 6  
LDT BR8  BR8  BR 0 0 N N N 14.879 -3.746  9.686  -0.285 0.144  -6.699 BR8  LDT 7  
LDT F9   F9   F  0 1 N N N 14.112 -11.135 18.484 -4.133 0.224  4.689  F9   LDT 8  
LDT C11  C11  C  0 1 N N N 17.561 -8.503  14.974 0.403  0.070  1.413  C11  LDT 9  
LDT C13  C13  C  0 1 N N N 18.249 -6.321  14.151 1.451  0.041  -0.785 C13  LDT 10 
LDT F14  F14  F  0 1 N N N 19.199 -4.357  12.463 -0.188 -1.944 -1.926 F14  LDT 11 
LDT O15  O15  O  0 1 N N N 17.338 -7.755  17.675 0.583  0.033  4.233  O15  LDT 12 
LDT S16  S16  S  0 1 N N N 18.513 -9.364  13.888 1.964  0.005  2.112  S16  LDT 13 
LDT N17  N17  N  0 1 N N N 17.489 -7.187  15.019 0.265  0.083  0.072  N17  LDT 14 
LDT C20  C20  C  0 1 N N N 16.820 -6.874  18.668 0.393  0.029  5.649  C20  LDT 15 
LDT C24  C24  C  0 1 Y N N 17.420 -5.773  13.023 1.026  0.066  -2.231 C24  LDT 16 
LDT C25  C25  C  0 1 Y N N 15.948 -4.598  10.974 0.246  0.111  -4.885 C25  LDT 17 
LDT C26  C26  C  0 1 Y N N 16.120 -6.179  12.758 1.445  1.091  -3.057 C26  LDT 18 
LDT C27  C27  C  0 1 Y N N 17.932 -4.782  12.210 0.220  -0.941 -2.733 C27  LDT 19 
LDT C28  C28  C  0 1 Y N N 17.236 -4.176  11.190 -0.173 -0.915 -4.060 C28  LDT 20 
LDT C29  C29  C  0 1 Y N N 15.366 -5.601  11.740 1.055  1.115  -4.383 C29  LDT 21 
LDT C32  C32  C  0 1 N N N 15.672 -6.014  18.132 1.734  -0.031 6.335  C32  LDT 22 
LDT O33  O33  O  0 1 N N N 14.955 -5.494  19.032 1.801  -0.045 7.676  O33  LDT 23 
LDT O34  O34  O  0 1 N N N 15.553 -5.882  16.906 2.748  -0.067 5.679  O34  LDT 24 
LDT H2   H2   H  0 1 N N N 15.493 -9.062  19.156 -1.675 0.115  5.550  H2   LDT 25 
LDT H3   H3   H  0 1 N N N 16.115 -10.690 14.493 -2.180 0.178  0.635  H3   LDT 26 
LDT H6   H6   H  0 1 N N N 14.522 -11.867 15.996 -4.163 0.248  2.081  H6   LDT 27 
LDT H131 1H13 H  0 0 N N N 19.161 -6.835  13.767 2.081  0.906  -0.577 H131 LDT 28 
LDT H132 2H13 H  0 0 N N N 18.737 -5.501  14.727 2.011  -0.872 -0.587 H132 LDT 29 
LDT H17  H17  H  0 1 N N N 16.864 -6.760  15.703 -0.619 0.119  -0.323 H17  LDT 30 
LDT H201 1H20 H  0 0 N N N 17.626 -6.242  19.108 -0.199 -0.839 5.934  H201 LDT 31 
LDT H202 2H20 H  0 0 N N N 16.514 -7.432  19.583 -0.126 0.939  5.948  H202 LDT 32 
LDT H26  H26  H  0 1 N N N 15.672 -6.980  13.370 2.077  1.875  -2.667 H26  LDT 33 
LDT H28  H28  H  0 1 N N N 17.693 -3.385  10.572 -0.805 -1.699 -4.452 H28  LDT 34 
LDT H29  H29  H  0 1 N N N 14.332 -5.931  11.546 1.383  1.917  -5.028 H29  LDT 35 
LDT H33  H33  H  0 1 N N N 14.242 -4.960  18.699 2.661  -0.084 8.116  H33  LDT 36 
# 
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 
LDT C2  C4   DOUB Y N 1  
LDT C2  C5   SING Y N 2  
LDT C2  H2   SING N N 3  
LDT C3  C6   SING Y N 4  
LDT C3  C7   DOUB Y N 5  
LDT C3  H3   SING N N 6  
LDT C4  C7   SING Y N 7  
LDT C4  O15  SING N N 8  
LDT C5  C6   DOUB Y N 9  
LDT C5  F9   SING N N 10 
LDT C6  H6   SING N N 11 
LDT C7  C11  SING N N 12 
LDT BR8 C25  SING N N 13 
LDT C11 S16  DOUB N N 14 
LDT C11 N17  SING N N 15 
LDT C13 N17  SING N N 16 
LDT C13 C24  SING N N 17 
LDT C13 H131 SING N N 18 
LDT C13 H132 SING N N 19 
LDT F14 C27  SING N N 20 
LDT O15 C20  SING N N 21 
LDT N17 H17  SING N N 22 
LDT C20 C32  SING N N 23 
LDT C20 H201 SING N N 24 
LDT C20 H202 SING N N 25 
LDT C24 C26  DOUB Y N 26 
LDT C24 C27  SING Y N 27 
LDT C25 C28  SING Y N 28 
LDT C25 C29  DOUB Y N 29 
LDT C26 C29  SING Y N 30 
LDT C26 H26  SING N N 31 
LDT C27 C28  DOUB Y N 32 
LDT C28 H28  SING N N 33 
LDT C29 H29  SING N N 34 
LDT C32 O33  SING N N 35 
LDT C32 O34  DOUB N N 36 
LDT O33 H33  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 
LDT SMILES           ACDLabs              10.04 Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)O                                                                                             
LDT InChI            InChI                1.02b InChI=1/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)/f/h20-21H 
LDT InChIKey         InChI                1.02b JCZUIWYXULSXSW-BDGWVKIOCZ                                                                                                             
LDT SMILES_CANONICAL CACTVS               3.341 OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F                                                                                               
LDT SMILES           CACTVS               3.341 OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F                                                                                               
LDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br                                                                                             
LDT SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)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 
LDT "SYSTEMATIC NAME" ACDLabs              10.04 "{2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid"             
LDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamothioyl]-5-fluoro-phenoxy]ethanoic acid" 
# 
