data_E71 # _chem_comp.id E71 _chem_comp.name "3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-09 _chem_comp.pdbx_modified_date 2012-08-24 _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 374.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E71 _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 4FV9 _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 E71 F2 F2 F 0 1 N N N -10.287 1.823 10.149 -5.363 -1.735 1.463 F2 E71 1 E71 C6 C6 C 0 1 Y N N -11.524 2.143 10.588 -5.012 -0.828 0.524 C6 E71 2 E71 C1 C1 C 0 1 Y N N -11.739 2.249 11.942 -3.856 -0.084 0.680 C1 E71 3 E71 F1 F1 F 0 1 N N N -10.749 1.906 12.785 -3.078 -0.261 1.770 F1 E71 4 E71 C5 C5 C 0 1 Y N N -12.530 2.393 9.683 -5.807 -0.650 -0.596 C5 E71 5 E71 C4 C4 C 0 1 Y N N -13.766 2.804 10.158 -5.453 0.275 -1.561 C4 E71 6 E71 C3 C3 C 0 1 Y N N -13.986 2.946 11.518 -4.306 1.028 -1.414 C3 E71 7 E71 C2 C2 C 0 1 Y N N -12.965 2.653 12.423 -3.497 0.852 -0.292 C2 E71 8 E71 C7 C7 C 0 1 Y N N -13.239 2.755 13.882 -2.261 1.654 -0.132 C7 E71 9 E71 C9 C9 C 0 1 Y N N -14.336 2.289 14.582 -0.940 1.211 -0.119 C9 E71 10 E71 O O O 0 1 Y N N -14.172 2.613 15.882 -0.188 2.314 0.052 O E71 11 E71 N1 N1 N 0 1 Y N N -12.950 3.307 16.049 -0.867 3.309 0.138 N1 E71 12 E71 C8 C8 C 0 1 Y N N -12.434 3.366 14.855 -2.140 3.057 0.038 C8 E71 13 E71 C10 C10 C 0 1 Y N N -15.526 1.601 14.204 -0.466 -0.175 -0.261 C10 E71 14 E71 C16 C16 C 0 1 Y N N -15.657 0.708 13.163 -1.233 -1.285 -0.440 C16 E71 15 E71 N3 N3 N 0 1 Y N N -16.952 0.274 13.072 -0.435 -2.386 -0.530 N3 E71 16 E71 C15 C15 C 0 1 Y N N -17.657 0.903 14.056 0.889 -2.031 -0.413 C15 E71 17 E71 C11 C11 C 0 1 Y N N -16.838 1.722 14.800 0.934 -0.635 -0.245 C11 E71 18 E71 N2 N2 N 0 1 Y N N -18.971 0.796 14.311 2.016 -2.733 -0.437 N2 E71 19 E71 C14 C14 C 0 1 Y N N -19.478 1.494 15.336 3.192 -2.162 -0.302 C14 E71 20 E71 C13 C13 C 0 1 Y N N -18.731 2.307 16.182 3.315 -0.782 -0.126 C13 E71 21 E71 C12 C12 C 0 1 Y N N -17.373 2.424 15.879 2.162 0.004 -0.106 C12 E71 22 E71 C17 C17 C 0 1 Y N N -19.355 3.137 17.255 4.652 -0.159 0.024 C17 E71 23 E71 C21 C21 C 0 1 Y N N -20.718 3.434 17.252 4.786 1.220 0.207 C21 E71 24 E71 C20 C20 C 0 1 Y N N -21.279 4.085 18.335 6.049 1.758 0.343 C20 E71 25 E71 N4 N4 N 0 1 Y N N -20.588 4.458 19.416 7.120 0.990 0.303 N4 E71 26 E71 C19 C19 C 0 1 Y N N -19.284 4.163 19.426 7.038 -0.316 0.133 C19 E71 27 E71 C18 C18 C 0 1 Y N N -18.635 3.512 18.392 5.814 -0.937 -0.006 C18 E71 28 E71 H4 H4 H 0 1 N N N -12.360 2.271 8.623 -6.706 -1.237 -0.717 H4 E71 29 E71 H3 H3 H 0 1 N N N -14.564 3.015 9.462 -6.077 0.410 -2.433 H3 E71 30 E71 H2 H2 H 0 1 N N N -14.947 3.283 11.878 -4.032 1.750 -2.169 H2 E71 31 E71 H5 H5 H 0 1 N N N -11.486 3.836 14.637 -2.945 3.775 0.078 H5 E71 32 E71 H8 H8 H 0 1 N N N -14.854 0.395 12.512 -2.311 -1.292 -0.500 H8 E71 33 E71 H1 H1 H 0 1 N N N -17.313 -0.381 12.409 -0.756 -3.292 -0.659 H1 E71 34 E71 H7 H7 H 0 1 N N N -20.540 1.420 15.518 4.082 -2.773 -0.327 H7 E71 35 E71 H6 H6 H 0 1 N N N -16.738 3.058 16.480 2.221 1.074 0.026 H6 E71 36 E71 H12 H12 H 0 1 N N N -21.332 3.157 16.408 3.913 1.855 0.240 H12 E71 37 E71 H11 H11 H 0 1 N N N -22.336 4.305 18.306 6.162 2.823 0.484 H11 E71 38 E71 H10 H10 H 0 1 N N N -18.704 4.449 20.291 7.941 -0.908 0.106 H10 E71 39 E71 H9 H9 H 0 1 N N N -17.579 3.295 18.463 5.754 -2.006 -0.141 H9 E71 40 # 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 E71 C5 C4 DOUB Y N 1 E71 C5 C6 SING Y N 2 E71 F2 C6 SING N N 3 E71 C4 C3 SING Y N 4 E71 C6 C1 DOUB Y N 5 E71 C3 C2 DOUB Y N 6 E71 C1 C2 SING Y N 7 E71 C1 F1 SING N N 8 E71 C2 C7 SING N N 9 E71 N3 C16 SING Y N 10 E71 N3 C15 SING Y N 11 E71 C16 C10 DOUB Y N 12 E71 C7 C9 DOUB Y N 13 E71 C7 C8 SING Y N 14 E71 C15 N2 DOUB Y N 15 E71 C15 C11 SING Y N 16 E71 C10 C9 SING N N 17 E71 C10 C11 SING Y N 18 E71 N2 C14 SING Y N 19 E71 C9 O SING Y N 20 E71 C11 C12 DOUB Y N 21 E71 C8 N1 DOUB Y N 22 E71 C14 C13 DOUB Y N 23 E71 C12 C13 SING Y N 24 E71 O N1 SING Y N 25 E71 C13 C17 SING N N 26 E71 C21 C17 DOUB Y N 27 E71 C21 C20 SING Y N 28 E71 C17 C18 SING Y N 29 E71 C20 N4 DOUB Y N 30 E71 C18 C19 DOUB Y N 31 E71 N4 C19 SING Y N 32 E71 C5 H4 SING N N 33 E71 C4 H3 SING N N 34 E71 C3 H2 SING N N 35 E71 C8 H5 SING N N 36 E71 C16 H8 SING N N 37 E71 N3 H1 SING N N 38 E71 C14 H7 SING N N 39 E71 C12 H6 SING N N 40 E71 C21 H12 SING N N 41 E71 C20 H11 SING N N 42 E71 C19 H10 SING N N 43 E71 C18 H9 SING N N 44 # 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 E71 SMILES ACDLabs 12.01 "Fc1cccc(c1F)c2c(onc2)c5c4cc(c3ccncc3)cnc4nc5" E71 InChI InChI 1.03 "InChI=1S/C21H12F2N4O/c22-18-3-1-2-14(19(18)23)17-11-27-28-20(17)16-10-26-21-15(16)8-13(9-25-21)12-4-6-24-7-5-12/h1-11H,(H,25,26)" E71 InChIKey InChI 1.03 PDSVBDXSUMHLAP-UHFFFAOYSA-N E71 SMILES_CANONICAL CACTVS 3.370 "Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5" E71 SMILES CACTVS 3.370 "Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5" E71 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4)c5ccncc5" E71 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4)c5ccncc5" # 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 E71 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine" E71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2,3-bis(fluoranyl)phenyl]-5-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E71 "Create component" 2012-07-09 RCSB E71 "Initial release" 2012-08-24 RCSB #