data_T1D
# 
_chem_comp.id                                    T1D 
_chem_comp.name                                  "5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-21 
_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                        318.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T1D 
_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        2BGD 
_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 
T1D O    O    O 0 1 N N N -4.422 58.903 5.326 -4.191 -1.872 2.046  O    T1D 1  
T1D C    C    C 0 1 N N N -3.482 59.652 5.179 -3.476 -1.398 1.187  C    T1D 2  
T1D N    N    N 0 1 N N N -2.570 59.950 6.110 -3.768 -1.479 -0.119 N    T1D 3  
T1D S    S    S 0 1 N N N -1.468 60.965 5.548 -2.546 -0.704 -0.945 S    T1D 4  
T1D O1   O1   O 0 1 N N N -0.062 60.292 5.442 -1.838 -1.711 -1.653 O1   T1D 5  
T1D O2   O2   O 0 1 N N N -1.416 62.304 6.320 -3.121 0.471  -1.501 O2   T1D 6  
T1D N1   N1   N 0 1 N N N -2.043 61.168 4.116 -1.534 -0.208 0.287  N1   T1D 7  
T1D C1   C1   C 0 1 N N N -3.237 60.367 3.862 -2.205 -0.681 1.506  C1   T1D 8  
T1D C2   C2   C 0 1 Y N N -1.498 61.959 3.068 -0.331 0.499  0.183  C2   T1D 9  
T1D C3   C3   C 0 1 Y N N -1.797 63.320 2.890 0.875  -0.183 0.165  C3   T1D 10 
T1D C4   C4   C 0 1 Y N N -1.219 64.046 1.820 2.071  0.525  0.062  C4   T1D 11 
T1D C5   C5   C 0 1 Y N N -0.372 63.376 0.922 2.050  1.915  -0.028 C5   T1D 12 
T1D C6   C6   C 0 1 Y N N -0.078 62.022 1.095 0.847  2.591  -0.017 C6   T1D 13 
T1D C7   C7   C 0 1 Y N N -0.642 61.319 2.170 -0.344 1.890  0.086  C7   T1D 14 
T1D O3   O3   O 0 1 N N N -0.381 59.992 2.360 -1.528 2.560  0.097  O3   T1D 15 
T1D C8   C8   C 0 1 N N N 0.326  59.189 1.401 -1.216 3.950  -0.009 C8   T1D 16 
T1D C9   C9   C 0 1 Y N N -1.480 65.404 1.581 3.364  -0.202 0.049  C9   T1D 17 
T1D C10  C10  C 0 1 Y N N -2.694 65.974 1.999 4.461  0.310  0.740  C10  T1D 18 
T1D C11  C11  C 0 1 Y N N -2.985 67.325 1.742 5.662  -0.370 0.724  C11  T1D 19 
T1D C12  C12  C 0 1 Y N N -2.073 68.109 1.035 5.778  -1.557 0.024  C12  T1D 20 
T1D C13  C13  C 0 1 Y N N -0.857 67.533 0.602 4.693  -2.070 -0.664 C13  T1D 21 
T1D C14  C14  C 0 1 Y N N -0.559 66.192 0.869 3.486  -1.401 -0.651 C14  T1D 22 
T1D H    H    H 0 1 N N N -2.576 59.577 7.059 -4.547 -1.905 -0.510 H    T1D 23 
T1D H1   H1   H 0 1 N N N -3.157 59.690 2.980 -2.428 0.174  2.145  H1   T1D 24 
T1D H11A 1H1  H 0 0 N N N -4.110 60.950 3.486 -1.538 -1.357 2.040  H11A T1D 25 
T1D H3   H3   H 0 1 N N N -2.486 63.826 3.587 0.888  -1.260 0.236  H3   T1D 26 
T1D H5   H5   H 0 1 N N N 0.065  63.925 0.071 2.977  2.464  -0.108 H5   T1D 27 
T1D H6   H6   H 0 1 N N N 0.595  61.507 0.389 0.833  3.669  -0.088 H6   T1D 28 
T1D H8C1 1H8C H 0 0 N N N 0.539  58.106 1.556 -0.678 4.132  -0.940 H8C1 T1D 29 
T1D H8C2 2H8C H 0 0 N N N 1.298  59.694 1.195 -2.139 4.531  -0.004 H8C2 T1D 30 
T1D H8C3 3H8C H 0 0 N N N -0.206 59.288 0.426 -0.595 4.249  0.834  H8C3 T1D 31 
T1D H10  H10  H 0 1 N N N -3.430 65.352 2.537 4.371  1.237  1.287  H10  T1D 32 
T1D H11  H11  H 0 1 N N N -3.932 67.764 2.098 6.512  0.025  1.259  H11  T1D 33 
T1D H12  H12  H 0 1 N N N -2.298 69.166 0.816 6.720  -2.086 0.014  H12  T1D 34 
T1D H13  H13  H 0 1 N N N -0.132 68.150 0.045 4.789  -2.997 -1.210 H13  T1D 35 
T1D H14  H14  H 0 1 N N N 0.393  65.756 0.523 2.639  -1.802 -1.188 H14  T1D 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 
T1D O   C    DOUB N N 1  
T1D C   N    SING N N 2  
T1D C   C1   SING N N 3  
T1D N   S    SING N N 4  
T1D N   H    SING N N 5  
T1D S   O1   DOUB N N 6  
T1D S   O2   DOUB N N 7  
T1D S   N1   SING N N 8  
T1D N1  C1   SING N N 9  
T1D N1  C2   SING N N 10 
T1D C1  H1   SING N N 11 
T1D C1  H11A SING N N 12 
T1D C2  C3   DOUB Y N 13 
T1D C2  C7   SING Y N 14 
T1D C3  C4   SING Y N 15 
T1D C3  H3   SING N N 16 
T1D C4  C5   DOUB Y N 17 
T1D C4  C9   SING N N 18 
T1D C5  C6   SING Y N 19 
T1D C5  H5   SING N N 20 
T1D C6  C7   DOUB Y N 21 
T1D C6  H6   SING N N 22 
T1D C7  O3   SING N N 23 
T1D O3  C8   SING N N 24 
T1D C8  H8C1 SING N N 25 
T1D C8  H8C2 SING N N 26 
T1D C8  H8C3 SING N N 27 
T1D C9  C10  DOUB Y N 28 
T1D C9  C14  SING Y N 29 
T1D C10 C11  SING Y N 30 
T1D C10 H10  SING N N 31 
T1D C11 C12  DOUB Y N 32 
T1D C11 H11  SING N N 33 
T1D C12 C13  SING Y N 34 
T1D C12 H12  SING N N 35 
T1D C13 C14  DOUB Y N 36 
T1D C13 H13  SING N N 37 
T1D C14 H14  SING N N 38 
# 
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 
T1D SMILES           ACDLabs              10.04 O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2                                                                                
T1D InChI            InChI                1.02b InChI=1/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)/f/h16H 
T1D InChIKey         InChI                1.02b IGXKSKWHHHYBFM-WYUMXYHSCZ                                                                                              
T1D SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3                                                                                
T1D SMILES           CACTVS               3.341 COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3                                                                                
T1D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3                                                                                  
T1D SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3                                                                                  
# 
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 
T1D "SYSTEMATIC NAME" ACDLabs              10.04 "5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide" 
T1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2-methoxy-5-phenyl-phenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one  
# 
