data_TSK
# 
_chem_comp.id                                    TSK 
_chem_comp.name                                  "3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H14 F I N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-06-09 
_chem_comp.pdbx_modified_date                    2011-07-29 
_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                        516.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TSK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3SD0 
_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 
TSK N1   N1   N 0 1 N N N 14.223 -45.840 -13.798 2.364  4.115  -0.275 N1   TSK 1  
TSK C2   C2   C 0 1 N N N 14.696 -45.573 -15.040 3.136  3.128  -0.758 C2   TSK 2  
TSK C3   C3   C 0 1 N N N 14.653 -44.143 -15.420 2.539  1.832  -0.379 C3   TSK 3  
TSK C4   C4   C 0 1 N N N 13.985 -43.540 -14.254 1.391  2.133  0.343  C4   TSK 4  
TSK C5   C5   C 0 1 N N N 13.822 -44.643 -13.320 1.312  3.609  0.390  C5   TSK 5  
TSK O6   O6   O 0 1 N N N 13.309 -44.475 -12.175 0.443  4.255  0.940  O6   TSK 6  
TSK O7   O7   O 0 1 N N N 15.179 -46.477 -15.802 4.156  3.276  -1.402 O7   TSK 7  
TSK C8   C8   C 0 1 Y N N 15.078 -43.638 -16.770 3.056  0.490  -0.702 C8   TSK 8  
TSK C9   C9   C 0 1 Y N N 15.870 -42.419 -17.131 4.208  -0.193 -0.083 C9   TSK 9  
TSK C10  C10  C 0 1 Y N N 15.922 -42.497 -18.502 4.297  -1.436 -0.725 C10  TSK 10 
TSK O11  O11  O 0 1 Y N N 15.268 -43.623 -19.013 3.303  -1.499 -1.637 O11  TSK 11 
TSK C12  C12  C 0 1 Y N N 14.697 -44.388 -17.882 2.565  -0.378 -1.629 C12  TSK 12 
TSK C13  C13  C 0 1 Y N N 13.670 -42.157 -13.889 0.445  1.176  0.941  C13  TSK 13 
TSK C14  C14  C 0 1 Y N N 13.689 -41.714 -12.595 0.639  0.434  2.069  C14  TSK 14 
TSK N15  N15  N 0 1 Y N N 13.391 -40.407 -12.661 -0.459 -0.333 2.307  N15  TSK 15 
TSK C16  C16  C 0 1 Y N N 13.205 -40.013 -13.928 -1.415 -0.116 1.336  C16  TSK 16 
TSK C17  C17  C 0 1 Y N N 13.376 -41.076 -14.797 -0.900 0.838  0.443  C17  TSK 17 
TSK C18  C18  C 0 1 Y N N 16.472 -41.352 -16.475 5.117  0.148  0.914  C18  TSK 18 
TSK C19  C19  C 0 1 Y N N 17.123 -40.379 -17.247 6.108  -0.742 1.271  C19  TSK 19 
TSK C20  C20  C 0 1 Y N N 17.178 -40.477 -18.641 6.201  -1.973 0.640  C20  TSK 20 
TSK C21  C21  C 0 1 Y N N 16.566 -41.557 -19.278 5.304  -2.325 -0.354 C21  TSK 21 
TSK C22  C22  C 0 1 Y N N 13.245 -41.027 -16.164 -1.661 1.258  -0.647 C22  TSK 22 
TSK C23  C23  C 0 1 Y N N 12.934 -39.802 -16.697 -2.922 0.735  -0.841 C23  TSK 23 
TSK C24  C24  C 0 1 Y N N 12.756 -38.722 -15.849 -3.433 -0.207 0.044  C24  TSK 24 
TSK C25  C25  C 0 1 Y N N 12.891 -38.800 -14.465 -2.687 -0.635 1.121  C25  TSK 25 
TSK C26  C26  C 0 1 N N N 13.290 -39.526 -11.484 -0.605 -1.258 3.434  C26  TSK 26 
TSK F30  F30  F 0 1 N N N 12.799 -39.635 -18.018 -3.663 1.139  -1.896 F30  TSK 27 
TSK I31  I31  I 0 1 N N N 12.306 -36.865 -16.697 -5.352 -0.990 -0.267 I31  TSK 28 
TSK O32  O32  O 0 1 N N N 16.556 -41.753 -20.640 5.405  -3.534 -0.965 O32  TSK 29 
TSK C33  C33  C 0 1 N N N 16.892 -40.733 -21.578 6.462  -4.393 -0.533 C33  TSK 30 
TSK HN1  HN1  H 0 1 N N N 14.181 -46.727 -13.338 2.544  5.062  -0.385 HN1  TSK 31 
TSK H12  H12  H 0 1 N N N 14.125 -45.304 -17.911 1.714  -0.190 -2.267 H12  TSK 32 
TSK H14  H14  H 0 1 N N N 13.899 -42.293 -11.708 1.530  0.452  2.680  H14  TSK 33 
TSK H18  H18  H 0 1 N N N 16.439 -41.274 -15.398 5.047  1.106  1.407  H18  TSK 34 
TSK H19  H19  H 0 1 N N N 17.591 -39.538 -16.756 6.814  -0.480 2.044  H19  TSK 35 
TSK H20  H20  H 0 1 N N N 17.690 -39.723 -19.220 6.980  -2.664 0.926  H20  TSK 36 
TSK H22  H22  H 0 1 N N N 13.379 -41.902 -16.783 -1.265 1.990  -1.335 H22  TSK 37 
TSK H25  H25  H 0 1 N N N 12.752 -37.931 -13.840 -3.094 -1.367 1.803  H25  TSK 38 
TSK H26  H26  H 0 1 N N N 13.035 -38.507 -11.809 -1.046 -0.732 4.281  H26  TSK 39 
TSK H26A H26A H 0 0 N N N 12.506 -39.903 -10.811 -1.253 -2.085 3.143  H26A TSK 40 
TSK H26B H26B H 0 0 N N N 14.253 -39.511 -10.953 0.374  -1.645 3.716  H26B TSK 41 
TSK H33  H33  H 0 1 N N N 16.810 -41.132 -22.600 6.343  -4.611 0.529  H33  TSK 42 
TSK H33A H33A H 0 0 N N N 16.202 -39.884 -21.459 6.429  -5.324 -1.100 H33A TSK 43 
TSK H33B H33B H 0 0 N N N 17.923 -40.395 -21.398 7.421  -3.901 -0.697 H33B TSK 44 
# 
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 
TSK C2  N1   SING N N 1  
TSK N1  C5   SING N N 2  
TSK N1  HN1  SING N N 3  
TSK O7  C2   DOUB N N 4  
TSK C3  C2   SING N N 5  
TSK C8  C3   SING N N 6  
TSK C3  C4   DOUB N N 7  
TSK C4  C13  SING N N 8  
TSK C4  C5   SING N N 9  
TSK C5  O6   DOUB N N 10 
TSK C12 C8   DOUB Y N 11 
TSK C9  C8   SING Y N 12 
TSK C10 C9   SING Y N 13 
TSK C9  C18  DOUB Y N 14 
TSK C21 C10  DOUB Y N 15 
TSK O11 C10  SING Y N 16 
TSK O11 C12  SING Y N 17 
TSK C12 H12  SING N N 18 
TSK C17 C13  SING Y N 19 
TSK C13 C14  DOUB Y N 20 
TSK N15 C14  SING Y N 21 
TSK C14 H14  SING N N 22 
TSK C16 N15  SING Y N 23 
TSK N15 C26  SING N N 24 
TSK C17 C16  DOUB Y N 25 
TSK C25 C16  SING Y N 26 
TSK C22 C17  SING Y N 27 
TSK C19 C18  SING Y N 28 
TSK C18 H18  SING N N 29 
TSK C20 C19  DOUB Y N 30 
TSK C19 H19  SING N N 31 
TSK C21 C20  SING Y N 32 
TSK C20 H20  SING N N 33 
TSK O32 C21  SING N N 34 
TSK C23 C22  DOUB Y N 35 
TSK C22 H22  SING N N 36 
TSK F30 C23  SING N N 37 
TSK C23 C24  SING Y N 38 
TSK I31 C24  SING N N 39 
TSK C24 C25  DOUB Y N 40 
TSK C25 H25  SING N N 41 
TSK C26 H26  SING N N 42 
TSK C26 H26A SING N N 43 
TSK C26 H26B SING N N 44 
TSK C33 O32  SING N N 45 
TSK C33 H33  SING N N 46 
TSK C33 H33A SING N N 47 
TSK C33 H33B SING N N 48 
# 
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 
TSK SMILES           ACDLabs              12.01 "Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c4cccc(OC)c4oc3"                                                                                          
TSK InChI            InChI                1.03  "InChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)" 
TSK InChIKey         InChI                1.03  JBKILIGSDAQHSL-UHFFFAOYSA-N                                                                                                                       
TSK SMILES_CANONICAL CACTVS               3.370 "COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45"                                                                                           
TSK SMILES           CACTVS               3.370 "COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45"                                                                                           
TSK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC"                                                                                           
TSK SMILES           "OpenEye OEToolkits" 1.7.2 "Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC"                                                                                           
# 
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 
TSK "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione" 
TSK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(5-fluoranyl-6-iodanyl-1-methyl-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TSK "Create component" 2011-06-09 RCSB 
# 
