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 2011-06-04 _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 Y 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 N N 14 Q74 C13 C14 SING N N 15 Q74 C14 C15 SING Y N 16 Q74 C14 C17 DOUB Y N 17 Q74 C15 C16 DOUB Y 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 N N 22 Q74 N18 C23 SING Y N 23 Q74 C19 C20 SING N N 24 Q74 C20 O21 SING N N 25 Q74 C20 O22 DOUB N N 26 Q74 C23 N24 DOUB Y N 27 Q74 N24 C25 SING Y N 28 Q74 C25 C26 DOUB Y 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 N N 35 Q74 C19 H19A SING N N 36 Q74 O21 HO21 SING N 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 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" Q74 InChI InChI 1.03 "InChI=1S/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)" Q74 InChIKey InChI 1.03 IEVFQDJUDLCOQY-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q74 "Create component" 2009-02-10 PDBJ Q74 "Modify aromatic_flag" 2011-06-04 RCSB Q74 "Modify descriptor" 2011-06-04 RCSB #