data_QB8 # _chem_comp.id QB8 _chem_comp.name "~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-07-24 _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 371.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QB8 _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 6Z84 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QB8 N1 N1 N 0 1 Y N N -4.552 -44.239 3.333 0.539 -0.680 0.098 N1 QB8 1 QB8 C2 C1 C 0 1 Y N N -5.129 -43.118 3.788 1.417 -1.683 0.067 C2 QB8 2 QB8 N3 N2 N 0 1 Y N N -6.326 -41.170 3.640 3.426 -2.669 -0.010 N3 QB8 3 QB8 C4 C2 C 0 1 Y N N -5.346 -43.602 1.146 2.312 0.878 0.017 C4 QB8 4 QB8 C5 C3 C 0 1 Y N N -5.954 -42.452 1.612 3.217 -0.146 -0.014 C5 QB8 5 QB8 C6 C4 C 0 1 Y N N -5.970 -41.386 4.894 2.553 -3.639 0.029 C6 QB8 6 QB8 O O1 O 0 1 N N N -1.160 -46.860 7.367 -5.972 0.393 -0.846 O QB8 7 QB8 C16 C5 C 0 1 N N N -1.927 -47.128 6.450 -5.578 -0.627 -0.321 C16 QB8 8 QB8 C17 C6 C 0 1 N N N -3.404 -46.887 6.555 -6.425 -1.873 -0.365 C17 QB8 9 QB8 N6 N3 N 0 1 N N N -1.529 -47.759 5.322 -4.384 -0.646 0.303 N6 QB8 10 QB8 C15 C7 C 0 1 Y N N -1.831 -47.470 3.970 -3.555 0.481 0.262 C15 QB8 11 QB8 C18 C8 C 0 1 Y N N -1.315 -48.389 3.058 -4.118 1.755 0.278 C18 QB8 12 QB8 C19 C9 C 0 1 Y N N -1.739 -48.381 1.742 -3.323 2.864 0.239 C19 QB8 13 QB8 C12 C10 C 0 1 Y N N -2.661 -47.433 1.300 -1.935 2.723 0.182 C12 QB8 14 QB8 C11 C11 C 0 1 Y N N -3.320 -47.184 0.055 -0.818 3.672 0.130 C11 QB8 15 QB8 C10 C12 C 0 1 Y N N -4.118 -46.108 0.223 0.311 2.950 0.088 C10 QB8 16 QB8 C14 C13 C 0 1 Y N N -2.701 -46.464 3.543 -2.180 0.321 0.212 C14 QB8 17 QB8 C13 C14 C 0 1 Y N N -3.113 -46.463 2.212 -1.358 1.440 0.165 C13 QB8 18 QB8 N5 N4 N 0 1 Y N N -4.009 -45.630 1.523 0.011 1.610 0.108 N5 QB8 19 QB8 C3 C15 C 0 1 Y N N -4.651 -44.472 2.034 0.944 0.581 0.075 C3 QB8 20 QB8 N4 N5 N 0 1 N N N -6.841 -41.649 0.965 4.568 0.117 -0.071 N4 QB8 21 QB8 C7 C16 C 0 1 N N N -7.551 -41.994 -0.269 5.044 1.502 -0.098 C7 QB8 22 QB8 C9 C17 C 0 1 N N N -7.606 -41.002 -1.366 6.460 1.773 0.415 C9 QB8 23 QB8 C8 C18 C 0 1 N N N -6.777 -42.226 -1.508 6.161 1.846 -1.084 C8 QB8 24 QB8 N2 N6 N 0 1 Y N N -5.804 -42.243 2.960 2.761 -1.439 0.010 N2 QB8 25 QB8 C1 C19 C 0 1 Y N N -5.231 -42.569 5.059 1.261 -3.083 0.080 C1 QB8 26 QB8 C C20 C 0 1 N N N -4.683 -43.115 6.263 0.023 -3.802 0.134 C QB8 27 QB8 N N7 N 0 1 N N N -4.257 -43.518 7.247 -0.958 -4.373 0.177 N QB8 28 QB8 H1 H1 H 0 1 N N N -5.398 -43.844 0.095 2.647 1.904 -0.001 H1 QB8 29 QB8 H2 H2 H 0 1 N N N -6.221 -40.722 5.708 2.784 -4.695 0.024 H2 QB8 30 QB8 H3 H3 H 0 1 N N N -3.637 -46.457 7.540 -7.348 -1.666 -0.907 H3 QB8 31 QB8 H4 H4 H 0 1 N N N -3.718 -46.188 5.766 -5.877 -2.667 -0.871 H4 QB8 32 QB8 H5 H5 H 0 1 N N N -3.940 -47.840 6.435 -6.664 -2.186 0.651 H5 QB8 33 QB8 H6 H6 H 0 1 N N N -0.932 -48.548 5.465 -4.098 -1.441 0.779 H6 QB8 34 QB8 H7 H7 H 0 1 N N N -0.580 -49.111 3.381 -5.192 1.866 0.322 H7 QB8 35 QB8 H8 H8 H 0 1 N N N -1.353 -49.115 1.051 -3.766 3.849 0.251 H8 QB8 36 QB8 H9 H9 H 0 1 N N N -3.201 -47.754 -0.855 -0.891 4.749 0.127 H9 QB8 37 QB8 H10 H10 H 0 1 N N N -4.749 -45.681 -0.542 1.309 3.361 0.043 H10 QB8 38 QB8 H11 H11 H 0 1 N N N -3.046 -45.704 4.229 -1.749 -0.669 0.204 H11 QB8 39 QB8 H12 H12 H 0 1 N N N -6.337 -40.811 0.756 5.204 -0.615 -0.093 H12 QB8 40 QB8 H13 H13 H 0 1 N N N -8.450 -42.617 -0.147 4.286 2.263 0.090 H13 QB8 41 QB8 H14 H14 H 0 1 N N N -7.123 -40.021 -1.246 6.634 2.712 0.940 H14 QB8 42 QB8 H15 H15 H 0 1 N N N -8.525 -40.888 -1.959 7.037 0.920 0.773 H15 QB8 43 QB8 H16 H16 H 0 1 N N N -7.082 -43.019 -2.207 6.543 1.042 -1.714 H16 QB8 44 QB8 H17 H17 H 0 1 N N N -5.680 -42.152 -1.493 6.140 2.833 -1.546 H17 QB8 45 # # 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 QB8 C8 C9 SING N N 1 QB8 C8 C7 SING N N 2 QB8 C9 C7 SING N N 3 QB8 C7 N4 SING N N 4 QB8 C11 C10 DOUB Y N 5 QB8 C11 C12 SING Y N 6 QB8 C10 N5 SING Y N 7 QB8 N4 C5 SING N N 8 QB8 C4 C5 DOUB Y N 9 QB8 C4 C3 SING Y N 10 QB8 C12 C19 DOUB Y N 11 QB8 C12 C13 SING Y N 12 QB8 N5 C3 SING N N 13 QB8 N5 C13 SING Y N 14 QB8 C5 N2 SING Y N 15 QB8 C19 C18 SING Y N 16 QB8 C3 N1 DOUB Y N 17 QB8 C13 C14 DOUB Y N 18 QB8 N2 N3 SING Y N 19 QB8 N2 C2 SING Y N 20 QB8 C18 C15 DOUB Y N 21 QB8 N1 C2 SING Y N 22 QB8 C14 C15 SING Y N 23 QB8 N3 C6 DOUB Y N 24 QB8 C2 C1 DOUB Y N 25 QB8 C15 N6 SING N N 26 QB8 C6 C1 SING Y N 27 QB8 C1 C SING N N 28 QB8 N6 C16 SING N N 29 QB8 C N TRIP N N 30 QB8 C16 C17 SING N N 31 QB8 C16 O DOUB N N 32 QB8 C4 H1 SING N N 33 QB8 C6 H2 SING N N 34 QB8 C17 H3 SING N N 35 QB8 C17 H4 SING N N 36 QB8 C17 H5 SING N N 37 QB8 N6 H6 SING N N 38 QB8 C18 H7 SING N N 39 QB8 C19 H8 SING N N 40 QB8 C11 H9 SING N N 41 QB8 C10 H10 SING N N 42 QB8 C14 H11 SING N N 43 QB8 N4 H12 SING N N 44 QB8 C7 H13 SING N N 45 QB8 C9 H14 SING N N 46 QB8 C9 H15 SING N N 47 QB8 C8 H16 SING N N 48 QB8 C8 H17 SING N N 49 # # 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 QB8 InChI InChI 1.03 "InChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28)" QB8 InChIKey InChI 1.03 DVDLZLUKYIFIOR-UHFFFAOYSA-N QB8 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1" QB8 SMILES CACTVS 3.385 "CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1" QB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" QB8 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" # _pdbx_chem_comp_identifier.comp_id QB8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QB8 "Create component" 2020-06-02 PDBE QB8 "Initial release" 2020-07-29 RCSB ##