data_F32
# 
_chem_comp.id                                    F32 
_chem_comp.name                                  "(5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-DIOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-21 
_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                        503.596 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F32 
_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                  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 
F32 C1   C1   C 0 1 N N S 19.417 16.540 83.215 -4.831 -0.027 0.674  C1   F32 1  
F32 C2   C2   C 0 1 N N N 20.753 17.001 82.691 -5.008 -1.169 -0.361 C2   F32 2  
F32 C3   C3   C 0 1 N N N 21.846 16.169 83.333 -6.376 -1.060 -0.964 C3   F32 3  
F32 N4   N4   N 0 1 N N N 21.419 15.029 83.880 -7.026 0.109  -0.870 N4   F32 4  
F32 S5   S5   S 0 1 N N N 19.681 14.800 83.514 -6.065 1.163  0.007  S5   F32 5  
F32 O6   O6   O 0 1 N N N 18.840 14.258 84.841 -6.940 1.648  1.017  O6   F32 6  
F32 O7   O7   O 0 1 N N N 19.479 13.854 82.129 -5.509 2.005  -0.993 O7   F32 7  
F32 O9   O9   O 0 1 N N N 23.036 16.457 83.358 -6.882 -2.007 -1.529 O9   F32 8  
F32 C11  C11  C 0 1 Y N N 18.170 16.826 82.354 -3.436 0.543  0.634  C11  F32 9  
F32 C12  C12  C 0 1 Y N N 18.252 16.757 80.890 -2.638 0.497  1.762  C12  F32 10 
F32 C13  C13  C 0 1 Y N N 17.049 17.015 80.084 -1.359 1.019  1.725  C13  F32 11 
F32 C14  C14  C 0 1 Y N N 15.775 17.339 80.753 -0.877 1.587  0.560  C14  F32 12 
F32 C15  C15  C 0 1 Y N N 15.701 17.408 82.211 -1.675 1.632  -0.568 C15  F32 13 
F32 C16  C16  C 0 1 Y N N 16.898 17.151 83.005 -2.953 1.106  -0.532 C16  F32 14 
F32 C21  C21  C 0 1 N N N 14.542 17.601 79.930 0.517  2.157  0.520  C21  F32 15 
F32 C22  C22  C 0 1 N N S 13.943 18.981 80.196 1.502  1.067  0.092  C22  F32 16 
F32 N45  N45  N 0 1 N N N 12.592 18.994 79.637 1.541  0.017  1.113  N45  F32 17 
F32 C17  C17  C 0 1 Y N N 17.770 23.289 78.211 7.194  3.026  -0.145 C17  F32 18 
F32 C19  C19  C 0 1 Y N N 17.238 22.662 79.449 6.399  2.067  0.446  C19  F32 19 
F32 C23  C23  C 0 1 Y N N 16.226 21.607 79.308 5.042  2.025  0.156  C23  F32 20 
F32 C4   C4   C 0 1 Y N N 15.751 21.179 78.021 4.489  2.959  -0.736 C4   F32 21 
F32 C5   C5   C 0 1 Y N N 16.250 21.777 76.772 5.314  3.923  -1.322 C5   F32 22 
F32 C6   C6   C 0 1 Y N N 17.277 22.847 76.877 6.647  3.948  -1.025 C6   F32 23 
F32 N11  N11  N 0 1 Y N N 15.623 20.888 80.355 3.997  1.220  0.562  N11  F32 24 
F32 C25  C25  C 0 1 Y N N 14.808 20.056 79.543 2.876  1.665  -0.067 C25  F32 25 
F32 N13  N13  N 0 1 Y N N 14.800 20.150 78.126 3.164  2.678  -0.830 N13  F32 26 
F32 C7   C7   C 0 1 Y N N 7.439  21.334 82.560 3.276  -5.765 -0.676 C7   F32 27 
F32 C8   C8   C 0 1 Y N N 7.742  20.607 81.309 2.894  -5.182 0.519  C8   F32 28 
F32 C9   C9   C 0 1 Y N N 9.143  20.241 80.995 2.572  -3.849 0.551  C9   F32 29 
F32 C18  C18  C 0 1 Y N N 10.232 20.597 81.922 2.612  -3.027 -0.598 C18  F32 30 
F32 C20  C20  C 0 1 Y N N 9.931  21.319 83.167 3.007  -3.655 -1.802 C20  F32 31 
F32 C24  C24  C 0 1 Y N N 8.537  21.689 83.489 3.327  -4.988 -1.824 C24  F32 32 
F32 S1   S1   S 0 1 Y N N 9.874  19.374 79.603 2.045  -2.713 1.811  S1   F32 33 
F32 C10  C10  C 0 1 Y N N 11.504 19.549 80.336 1.915  -1.266 0.770  C10  F32 34 
F32 N1   N1   N 0 1 Y N N 11.555 20.225 81.578 2.262  -1.736 -0.407 N1   F32 35 
F32 H1   H1   H 0 1 N N N 19.145 17.124 84.107 -5.095 -0.355 1.679  H1   F32 36 
F32 H2C1 1H2C H 0 0 N N N 20.902 18.063 82.934 -4.902 -2.133 0.135  H2C1 F32 37 
F32 H2C2 2H2C H 0 0 N N N 20.786 16.875 81.599 -4.255 -1.075 -1.143 H2C2 F32 38 
F32 H4   H4   H 0 1 N N N 21.984 14.399 84.413 -7.901 0.308  -1.240 H4   F32 39 
F32 H12  H12  H 0 1 N N N 19.189 16.519 80.408 -3.014 0.053  2.672  H12  F32 40 
F32 H13  H13  H 0 1 N N N 17.098 16.967 79.006 -0.735 0.984  2.606  H13  F32 41 
F32 H15  H15  H 0 1 N N N 14.767 17.648 82.697 -1.299 2.075  -1.478 H15  F32 42 
F32 H16  H16  H 0 1 N N N 16.846 17.201 84.083 -3.576 1.141  -1.414 H16  F32 43 
F32 H211 1H21 H 0 0 N N N 13.788 16.849 80.206 0.553  2.979  -0.195 H211 F32 44 
F32 H212 2H21 H 0 0 N N N 14.814 17.538 78.866 0.789  2.524  1.510  H212 F32 45 
F32 H22  H22  H 0 1 N N N 13.905 19.190 81.275 1.180  0.638  -0.857 H22  F32 46 
F32 H45  H45  H 0 1 N N N 12.437 18.597 78.732 1.305  0.224  2.031  H45  F32 47 
F32 H17  H17  H 0 1 N N N 18.516 24.067 78.279 8.250  3.060  0.079  H17  F32 48 
F32 H19  H19  H 0 1 N N N 17.585 22.973 80.423 6.830  1.351  1.130  H19  F32 49 
F32 H5   H5   H 0 1 N N N 15.882 21.449 75.811 4.898  4.646  -2.007 H5   F32 50 
F32 H6   H6   H 0 1 N N N 17.668 23.306 75.981 7.282  4.694  -1.480 H6   F32 51 
F32 H11  H11  H 0 1 N N N 15.732 20.944 81.347 4.052  0.475  1.181  H11  F32 52 
F32 H7   H7   H 0 1 N N N 6.421  21.605 82.796 3.532  -6.813 -0.715 H7   F32 53 
F32 H8   H8   H 0 1 N N N 6.946  20.344 80.628 2.849  -5.774 1.422  H8   F32 54 
F32 H20  H20  H 0 1 N N N 10.729 21.579 83.847 3.057  -3.078 -2.713 H20  F32 55 
F32 H24  H24  H 0 1 N N N 8.318  22.220 84.404 3.625  -5.443 -2.757 H24  F32 56 
# 
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 
F32 C1  C2   SING N N 1  
F32 C1  S5   SING N N 2  
F32 C1  C11  SING N N 3  
F32 C1  H1   SING N N 4  
F32 C2  C3   SING N N 5  
F32 C2  H2C1 SING N N 6  
F32 C2  H2C2 SING N N 7  
F32 C3  N4   SING N N 8  
F32 C3  O9   DOUB N N 9  
F32 N4  S5   SING N N 10 
F32 N4  H4   SING N N 11 
F32 S5  O6   DOUB N N 12 
F32 S5  O7   DOUB N N 13 
F32 C11 C12  DOUB Y N 14 
F32 C11 C16  SING Y N 15 
F32 C12 C13  SING Y N 16 
F32 C12 H12  SING N N 17 
F32 C13 C14  DOUB Y N 18 
F32 C13 H13  SING N N 19 
F32 C14 C15  SING Y N 20 
F32 C14 C21  SING N N 21 
F32 C15 C16  DOUB Y N 22 
F32 C15 H15  SING N N 23 
F32 C16 H16  SING N N 24 
F32 C21 C22  SING N N 25 
F32 C21 H211 SING N N 26 
F32 C21 H212 SING N N 27 
F32 C22 N45  SING N N 28 
F32 C22 C25  SING N N 29 
F32 C22 H22  SING N N 30 
F32 N45 C10  SING N N 31 
F32 N45 H45  SING N N 32 
F32 C17 C19  DOUB Y N 33 
F32 C17 C6   SING Y N 34 
F32 C17 H17  SING N N 35 
F32 C19 C23  SING Y N 36 
F32 C19 H19  SING N N 37 
F32 C23 C4   DOUB Y N 38 
F32 C23 N11  SING Y N 39 
F32 C4  C5   SING Y N 40 
F32 C4  N13  SING Y N 41 
F32 C5  C6   DOUB Y N 42 
F32 C5  H5   SING N N 43 
F32 C6  H6   SING N N 44 
F32 N11 C25  SING Y N 45 
F32 N11 H11  SING N N 46 
F32 C25 N13  DOUB Y N 47 
F32 C7  C8   DOUB Y N 48 
F32 C7  C24  SING Y N 49 
F32 C7  H7   SING N N 50 
F32 C8  C9   SING Y N 51 
F32 C8  H8   SING N N 52 
F32 C9  C18  DOUB Y N 53 
F32 C9  S1   SING Y N 54 
F32 C18 C20  SING Y N 55 
F32 C18 N1   SING Y N 56 
F32 C20 C24  DOUB Y N 57 
F32 C20 H20  SING N N 58 
F32 C24 H24  SING N N 59 
F32 S1  C10  SING Y N 60 
F32 C10 N1   DOUB Y N 61 
# 
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 
F32 SMILES           ACDLabs              10.04 O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3ccccc3n2)Nc4nc5ccccc5s4)C6 
F32 InChI            InChI                1.02b 
InChI=1/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22-/m0/s1/f/h26,29-30H 
F32 InChIKey         InChI                1.02b CQVSNNWJZWEETM-OEXZDXORDD 
F32 SMILES_CANONICAL CACTVS               3.341 O=C1C[C@@H](c2ccc(C[C@H](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1 
F32 SMILES           CACTVS               3.341 O=C1C[CH](c2ccc(C[CH](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1 
F32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)Nc5nc6ccccc6s5 
F32 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)Nc5nc6ccccc6s5 
# 
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 
F32 "SYSTEMATIC NAME" ACDLabs              10.04 "(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide" 
F32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S)-5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one   
# 
