data_3Z6 # _chem_comp.id 3Z6 _chem_comp.name "1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H21 F4 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-01-23 _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 483.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Z6 _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 4X7O _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 3Z6 F1 F1 F 0 1 N N N -41.051 52.052 -3.293 7.286 2.678 0.104 F1 3Z6 1 3Z6 C23 C23 C 0 1 N N N -39.994 52.127 -4.083 6.328 1.957 0.823 C23 3Z6 2 3Z6 F2 F2 F 0 1 N N N -39.021 52.644 -3.343 6.959 1.217 1.829 F2 3Z6 3 3Z6 F3 F3 F 0 1 N N N -40.310 52.906 -5.112 5.413 2.843 1.401 F3 3Z6 4 3Z6 C9 C9 C 0 1 Y N N -39.572 50.735 -4.598 5.600 1.021 -0.108 C9 3Z6 5 3Z6 C8 C8 C 0 1 Y N N -40.555 49.844 -5.028 4.285 0.679 0.145 C8 3Z6 6 3Z6 C10 C10 C 0 1 Y N N -38.223 50.346 -4.635 6.247 0.510 -1.217 C10 3Z6 7 3Z6 C11 C11 C 0 1 Y N N -37.868 49.072 -5.095 5.578 -0.349 -2.073 C11 3Z6 8 3Z6 F4 F4 F 0 1 N N N -36.585 48.657 -5.133 6.209 -0.849 -3.158 F4 3Z6 9 3Z6 C12 C12 C 0 1 Y N N -38.853 48.188 -5.515 4.263 -0.695 -1.816 C12 3Z6 10 3Z6 C7 C7 C 0 1 Y N N -40.190 48.581 -5.493 3.617 -0.179 -0.708 C7 3Z6 11 3Z6 C22 C22 C 0 1 N N N -41.266 47.614 -5.959 2.185 -0.557 -0.428 C22 3Z6 12 3Z6 C21 C21 C 0 1 N N N -41.155 47.251 -7.452 2.151 -1.788 0.440 C21 3Z6 13 3Z6 O1 O1 O 0 1 N N N -40.420 46.319 -7.794 3.187 -2.309 0.795 O1 3Z6 14 3Z6 N4 N4 N 0 1 N N N -41.855 47.967 -8.349 0.969 -2.312 0.821 N4 3Z6 15 3Z6 C15 C15 C 0 1 N N N -42.781 49.013 -7.890 0.809 -3.502 1.660 C15 3Z6 16 3Z6 C16 C16 C 0 1 N N N -43.485 49.485 -9.150 -0.710 -3.690 1.809 C16 3Z6 17 3Z6 C13 C13 C 0 1 Y N N -43.017 48.493 -10.205 -1.314 -2.553 1.015 C13 3Z6 18 3Z6 C20 C20 C 0 1 Y N N -43.425 48.348 -11.537 -2.631 -2.209 0.792 C20 3Z6 19 3Z6 C14 C14 C 0 1 Y N N -42.022 47.668 -9.647 -0.285 -1.795 0.477 C14 3Z6 20 3Z6 C19 C19 C 0 1 Y N N -41.467 46.677 -10.454 -0.596 -0.679 -0.304 C19 3Z6 21 3Z6 C18 C18 C 0 1 Y N N -41.880 46.532 -11.787 -1.908 -0.335 -0.538 C18 3Z6 22 3Z6 C17 C17 C 0 1 Y N N -42.836 47.382 -12.354 -2.939 -1.089 0.020 C17 3Z6 23 3Z6 C5 C5 C 0 1 Y N N -43.292 47.168 -13.662 -4.353 -0.722 -0.230 C5 3Z6 24 3Z6 C1 C1 C 0 1 Y N N -42.614 47.058 -14.883 -4.956 0.608 -0.073 C1 3Z6 25 3Z6 C6 C6 C 0 1 Y N N -44.583 46.906 -13.915 -5.342 -1.546 -0.654 C6 3Z6 26 3Z6 N3 N3 N 0 1 Y N N -44.746 46.682 -15.215 -6.510 -0.841 -0.769 N3 3Z6 27 3Z6 C25 C25 C 0 1 N N N -46.039 46.385 -15.874 -7.790 -1.406 -1.202 C25 3Z6 28 3Z6 C2 C2 C 0 1 Y N N -43.587 46.765 -15.846 -6.310 0.468 -0.424 C2 3Z6 29 3Z6 N1 N1 N 0 1 Y N N -43.272 46.616 -17.145 -7.096 1.543 -0.365 N1 3Z6 30 3Z6 C3 C3 C 0 1 Y N N -42.001 46.744 -17.539 -6.616 2.707 0.014 C3 3Z6 31 3Z6 C24 C24 C 0 1 N N N -41.685 46.564 -19.024 -7.547 3.891 0.064 C24 3Z6 32 3Z6 N2 N2 N 0 1 Y N N -41.030 47.029 -16.637 -5.351 2.881 0.352 N2 3Z6 33 3Z6 C4 C4 C 0 1 Y N N -41.304 47.193 -15.322 -4.488 1.869 0.320 C4 3Z6 34 3Z6 N5 N5 N 0 1 N N N -40.333 47.473 -14.460 -3.164 2.055 0.676 N5 3Z6 35 3Z6 H1 H1 H 0 1 N N N -41.596 50.131 -5.001 3.780 1.081 1.011 H1 3Z6 36 3Z6 H2 H2 H 0 1 N N N -37.456 51.032 -4.307 7.273 0.781 -1.417 H2 3Z6 37 3Z6 H3 H3 H 0 1 N N N -38.584 47.200 -5.857 3.740 -1.365 -2.482 H3 3Z6 38 3Z6 H4 H4 H 0 1 N N N -41.184 46.690 -5.368 1.687 0.265 0.088 H4 3Z6 39 3Z6 H5 H5 H 0 1 N N N -42.249 48.075 -5.784 1.672 -0.760 -1.368 H5 3Z6 40 3Z6 H6 H6 H 0 1 N N N -43.506 48.602 -7.172 1.252 -4.370 1.173 H6 3Z6 41 3Z6 H7 H7 H 0 1 N N N -44.578 49.446 -9.029 -1.016 -4.650 1.393 H7 3Z6 42 3Z6 H8 H8 H 0 1 N N N -44.200 48.987 -11.934 -3.424 -2.807 1.216 H8 3Z6 43 3Z6 H9 H9 H 0 1 N N N -40.714 46.016 -10.051 0.199 -0.082 -0.726 H9 3Z6 44 3Z6 H10 H10 H 0 1 N N N -41.450 45.746 -12.390 -2.139 0.530 -1.143 H10 3Z6 45 3Z6 H11 H11 H 0 1 N N N -45.370 46.881 -13.175 -5.227 -2.598 -0.869 H11 3Z6 46 3Z6 H12 H12 H 0 1 N N N -45.877 46.244 -16.953 -8.339 -1.771 -0.334 H12 3Z6 47 3Z6 H13 H13 H 0 1 N N N -46.467 45.467 -15.445 -8.376 -0.636 -1.705 H13 3Z6 48 3Z6 H14 H14 H 0 1 N N N -46.733 47.223 -15.714 -7.609 -2.232 -1.890 H14 3Z6 49 3Z6 H15 H15 H 0 1 N N N -42.612 46.343 -19.573 -8.001 3.954 1.053 H15 3Z6 50 3Z6 H16 H16 H 0 1 N N N -41.237 47.488 -19.418 -6.985 4.804 -0.137 H16 3Z6 51 3Z6 H17 H17 H 0 1 N N N -40.977 45.731 -19.150 -8.327 3.772 -0.688 H17 3Z6 52 3Z6 H18 H18 H 0 1 N N N -39.461 47.528 -14.946 -2.855 2.932 0.952 H18 3Z6 53 3Z6 H19 H19 H 0 1 N N N -40.523 48.349 -14.017 -2.545 1.309 0.649 H19 3Z6 54 3Z6 H20 H20 H 0 1 N N N -42.229 49.841 -7.421 1.268 -3.341 2.636 H20 3Z6 55 3Z6 H21 H21 H 0 1 N N N -43.182 50.510 -9.411 -1.000 -3.621 2.857 H21 3Z6 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 3Z6 C23 F2 SING N N 1 3Z6 C23 F1 SING N N 2 3Z6 F3 C23 SING N N 3 3Z6 C9 C23 SING N N 4 3Z6 C8 C9 DOUB Y N 5 3Z6 C8 H1 SING N N 6 3Z6 C10 C9 SING Y N 7 3Z6 C10 H2 SING N N 8 3Z6 C11 C10 DOUB Y N 9 3Z6 F4 C11 SING N N 10 3Z6 C12 C7 DOUB Y N 11 3Z6 C12 C11 SING Y N 12 3Z6 C12 H3 SING N N 13 3Z6 C7 C8 SING Y N 14 3Z6 C22 C7 SING N N 15 3Z6 C22 H4 SING N N 16 3Z6 C22 H5 SING N N 17 3Z6 C21 C22 SING N N 18 3Z6 O1 C21 DOUB N N 19 3Z6 N4 C15 SING N N 20 3Z6 N4 C21 SING N N 21 3Z6 C15 H6 SING N N 22 3Z6 C16 C15 SING N N 23 3Z6 C16 H7 SING N N 24 3Z6 C13 C14 SING Y N 25 3Z6 C13 C16 SING N N 26 3Z6 C20 C13 DOUB Y N 27 3Z6 C20 H8 SING N N 28 3Z6 C14 N4 SING N N 29 3Z6 C19 C14 DOUB Y N 30 3Z6 C19 H9 SING N N 31 3Z6 C18 C19 SING Y N 32 3Z6 C18 H10 SING N N 33 3Z6 C17 C18 DOUB Y N 34 3Z6 C17 C20 SING Y N 35 3Z6 C5 C17 SING N N 36 3Z6 C1 C5 SING Y N 37 3Z6 C6 C5 DOUB Y N 38 3Z6 C6 H11 SING N N 39 3Z6 N3 C6 SING Y N 40 3Z6 C25 N3 SING N N 41 3Z6 C25 H12 SING N N 42 3Z6 C25 H13 SING N N 43 3Z6 C25 H14 SING N N 44 3Z6 C2 N3 SING Y N 45 3Z6 C2 C1 DOUB Y N 46 3Z6 N1 C2 SING Y N 47 3Z6 C3 N1 DOUB Y N 48 3Z6 C3 N2 SING Y N 49 3Z6 C24 C3 SING N N 50 3Z6 C24 H15 SING N N 51 3Z6 C24 H16 SING N N 52 3Z6 C24 H17 SING N N 53 3Z6 N2 C4 DOUB Y N 54 3Z6 C4 C1 SING Y N 55 3Z6 C4 N5 SING N N 56 3Z6 N5 H18 SING N N 57 3Z6 N5 H19 SING N N 58 3Z6 C15 H20 SING N N 59 3Z6 C16 H21 SING N N 60 # 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 3Z6 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(cc(F)c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(nc(nc4n(c5)C)C)N" 3Z6 InChI InChI 1.03 "InChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)" 3Z6 InChIKey InChI 1.03 MXBMIZHUPORZGB-UHFFFAOYSA-N 3Z6 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15" 3Z6 SMILES CACTVS 3.385 "Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15" 3Z6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(c2c(cn(c2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)C(F)(F)F)N" 3Z6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc(c2c(cn(c2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)C(F)(F)F)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 3Z6 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone" 3Z6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-(4-azanyl-2,7-dimethyl-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoranyl-5-(trifluoromethyl)phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3Z6 "Create component" 2014-12-11 RCSB 3Z6 "Other modification" 2015-01-06 RCSB 3Z6 "Initial release" 2015-01-28 RCSB #