data_Q74
# 
_chem_comp.id                                    Q74 
_chem_comp.name                                  "2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 F3 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-10 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        377.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q74 
_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        3G5E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
Q74 F1   F1   F 0 1 N N N 16.587 -2.430  9.021  -5.755 2.100  1.086  F1   Q74 1  
Q74 C2   C2   C 0 1 Y N N 16.534 -3.366  10.002 -4.858 1.180  0.670  C2   Q74 2  
Q74 C3   C3   C 0 1 Y N N 17.691 -3.687  10.712 -3.712 1.586  0.028  C3   Q74 3  
Q74 F4   F4   F 0 1 N N N 18.864 -3.111  10.460 -3.490 2.902  -0.184 F4   Q74 4  
Q74 C5   C5   C 0 1 Y N N 15.334 -3.993  10.326 -5.098 -0.170 0.901  C5   Q74 5  
Q74 C6   C6   C 0 1 Y N N 15.324 -4.950  11.366 -4.188 -1.115 0.480  C6   Q74 6  
Q74 F7   F7   F 0 1 N N N 14.155 -5.546  11.649 -4.424 -2.425 0.705  F7   Q74 7  
Q74 C8   C8   C 0 1 Y N N 16.512 -5.252  12.058 -3.023 -0.720 -0.179 C8   Q74 8  
Q74 C9   C9   C 0 1 Y N N 17.692 -4.603  11.731 -2.766 0.634  -0.411 C9   Q74 9  
Q74 N10  N10  N 0 1 Y N N 18.728 -5.026  12.513 -1.594 0.820  -1.050 N10  Q74 10 
Q74 S11  S11  S 0 1 Y N N 16.651 -6.349  13.356 -1.679 -1.649 -0.836 S11  Q74 11 
Q74 C12  C12  C 0 1 Y N N 18.367 -5.954  13.413 -0.905 -0.216 -1.346 C12  Q74 12 
Q74 C13  C13  C 0 1 N N N 19.244 -6.651  14.460 0.423  -0.177 -2.058 C13  Q74 13 
Q74 C14  C14  C 0 1 Y N N 18.403 -7.278  15.533 1.534  -0.075 -1.045 C14  Q74 14 
Q74 C15  C15  C 0 1 Y N N 17.914 -8.571  15.583 2.169  -1.185 -0.333 C15  Q74 15 
Q74 C16  C16  C 0 1 Y N N 18.037 -9.688  14.751 1.997  -2.571 -0.334 C16  Q74 16 
Q74 C17  C17  C 0 1 Y N N 17.923 -6.620  16.672 2.134  1.050  -0.627 C17  Q74 17 
Q74 N18  N18  N 0 1 Y N N 17.172 -7.443  17.416 3.097  0.749  0.299  N18  Q74 18 
Q74 C19  C19  C 0 1 N N N 16.500 -7.121  18.685 3.953  1.730  0.970  C19  Q74 19 
Q74 C20  C20  C 0 1 N N N 15.439 -6.085  18.419 5.259  1.850  0.227  C20  Q74 20 
Q74 O21  O21  O 0 1 N N N 15.132 -5.808  17.245 6.204  2.696  0.664  O21  Q74 21 
Q74 O22  O22  O 0 1 N N N 14.918 -5.541  19.396 5.454  1.184  -0.762 O22  Q74 22 
Q74 C23  C23  C 0 1 Y N N 17.116 -8.647  16.821 3.146  -0.609 0.502  C23  Q74 23 
Q74 N24  N24  N 0 1 Y N N 16.513 -9.807  17.145 3.891  -1.385 1.278  N24  Q74 24 
Q74 C25  C25  C 0 1 Y N N 16.634 -10.893 16.338 3.746  -2.693 1.291  C25  Q74 25 
Q74 C26  C26  C 0 1 Y N N 17.381 -10.853 15.156 2.804  -3.327 0.496  C26  Q74 26 
Q74 H5   H5   H 0 1 N N N 14.427 -3.752  9.792  -5.999 -0.478 1.411  H5   Q74 27 
Q74 H13  H13  H 0 1 N N N 19.836 -7.435  13.966 0.548  -1.087 -2.644 H13  Q74 28 
Q74 H13A H13A H 0 0 N N N 19.903 -5.901  14.923 0.454  0.689  -2.720 H13A Q74 29 
Q74 H16  H16  H 0 1 N N N 18.612 -9.652  13.838 1.255  -3.039 -0.965 H16  Q74 30 
Q74 H17  H17  H 0 1 N N N 18.130 -5.589  16.917 1.893  2.046  -0.969 H17  Q74 31 
Q74 H19  H19  H 0 1 N N N 16.038 -8.028  19.101 3.453  2.699  0.984  H19  Q74 32 
Q74 H19A H19A H 0 0 N N N 17.231 -6.731  19.408 4.145  1.405  1.992  H19A Q74 33 
Q74 HO21 HO21 H 0 0 N N N 14.459 -5.137  17.243 7.025  2.738  0.154  HO21 Q74 34 
Q74 H25  H25  H 0 1 N N N 16.140 -11.812 16.617 4.374  -3.286 1.938  H25  Q74 35 
Q74 H26  H26  H 0 1 N N N 17.452 -11.740 14.544 2.702  -4.402 0.524  H26  Q74 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 
Q74 F1  C2   SING N N 1  
Q74 C2  C3   DOUB Y N 2  
Q74 C2  C5   SING Y N 3  
Q74 C3  F4   SING N N 4  
Q74 C3  C9   SING Y N 5  
Q74 C5  C6   DOUB Y N 6  
Q74 C6  F7   SING N N 7  
Q74 C6  C8   SING N N 8  
Q74 C8  C9   DOUB Y N 9  
Q74 C8  S11  SING Y N 10 
Q74 C9  N10  SING Y N 11 
Q74 N10 C12  DOUB Y N 12 
Q74 S11 C12  SING Y N 13 
Q74 C12 C13  SING Y N 14 
Q74 C13 C14  SING N N 15 
Q74 C14 C15  SING N N 16 
Q74 C14 C17  DOUB N N 17 
Q74 C15 C16  DOUB N N 18 
Q74 C15 C23  SING Y N 19 
Q74 C16 C26  SING Y N 20 
Q74 C17 N18  SING Y N 21 
Q74 N18 C19  SING Y N 22 
Q74 N18 C23  SING Y N 23 
Q74 C19 C20  SING N N 24 
Q74 C20 O21  SING Y N 25 
Q74 C20 O22  DOUB N N 26 
Q74 C23 N24  DOUB N N 27 
Q74 N24 C25  SING Y N 28 
Q74 C25 C26  DOUB N N 29 
Q74 C5  H5   SING N N 30 
Q74 C13 H13  SING N N 31 
Q74 C13 H13A SING N N 32 
Q74 C16 H16  SING N N 33 
Q74 C17 H17  SING N N 34 
Q74 C19 H19  SING Y N 35 
Q74 C19 H19A SING Y N 36 
Q74 O21 HO21 SING Y N 37 
Q74 C25 H25  SING N N 38 
Q74 C26 H26  SING N N 39 
# 
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 
Q74 SMILES           ACDLabs              10.04 O=C(O)Cn2c1ncccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3                                                                                           
Q74 InChI            InChI                1.02b InChI=1/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)/f/h24H 
Q74 InChIKey         InChI                1.02b IEVFQDJUDLCOQY-LQFNOIFHCM                                                                                                               
Q74 SMILES_CANONICAL CACTVS               3.341 OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14                                                                                           
Q74 SMILES           CACTVS               3.341 OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14                                                                                           
Q74 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F                                                                                         
Q74 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F                                                                                         
# 
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 
Q74 "SYSTEMATIC NAME" ACDLabs              10.04 "{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid" 
Q74 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethanoic acid" 
# 
