data_QS1 # _chem_comp.id QS1 _chem_comp.name "(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-13 _chem_comp.pdbx_modified_date 2020-03-27 _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 450.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QS1 _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 6V8N _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 QS1 C4 C1 C 0 1 Y N N 32.562 12.509 -19.215 -6.329 0.804 1.334 C4 QS1 1 QS1 C14 C2 C 0 1 Y N N 28.917 11.304 -15.559 -1.213 -3.560 1.906 C14 QS1 2 QS1 C5 C3 C 0 1 Y N N 33.124 13.673 -18.795 -7.654 0.749 0.954 C5 QS1 3 QS1 C6 C4 C 0 1 Y N N 34.476 13.719 -18.507 -8.019 1.108 -0.345 C6 QS1 4 QS1 C11 C5 C 0 1 N N R 31.945 9.101 -16.196 -0.875 -0.571 -0.376 C11 QS1 5 QS1 C7 C6 C 0 1 N N N 35.039 14.957 -18.041 -9.392 1.054 -0.748 C7 QS1 6 QS1 C8 C7 C 0 1 Y N N 35.262 12.586 -18.657 -7.038 1.521 -1.250 C8 QS1 7 QS1 C9 C8 C 0 1 Y N N 34.677 11.408 -19.091 -5.717 1.571 -0.856 C9 QS1 8 QS1 C10 C9 C 0 1 N N N 31.799 9.538 -18.682 -3.089 0.348 -0.032 C10 QS1 9 QS1 C12 C10 C 0 1 Y N N 31.078 10.298 -15.843 -1.014 -1.992 0.107 C12 QS1 10 QS1 C13 C11 C 0 1 Y N N 29.701 10.196 -15.847 -1.079 -2.257 1.462 C13 QS1 11 QS1 N1 N1 N 0 1 N N N 35.435 15.966 -17.685 -10.481 1.011 -1.067 N1 QS1 12 QS1 N2 N2 N 0 1 N N N 32.638 9.350 -17.488 -1.703 0.312 0.456 N2 QS1 13 QS1 C3 C12 C 0 1 Y N N 33.318 11.365 -19.392 -5.363 1.218 0.434 C3 QS1 14 QS1 N3 N3 N 0 1 N N N 32.497 7.896 -14.164 1.515 -0.816 -0.963 N3 QS1 15 QS1 C1 C13 C 0 1 N N N 31.787 10.309 -21.092 -3.403 2.710 0.719 C1 QS1 16 QS1 C2 C14 C 0 1 N N S 32.636 10.092 -19.840 -3.918 1.276 0.858 C2 QS1 17 QS1 C15 C15 C 0 1 Y N N 29.503 12.521 -15.316 -1.280 -4.596 0.994 C15 QS1 18 QS1 C16 C16 C 0 1 Y N N 30.874 12.635 -15.318 -1.219 -4.331 -0.361 C16 QS1 19 QS1 C17 C17 C 0 1 Y N N 31.653 11.528 -15.585 -1.092 -3.027 -0.804 C17 QS1 20 QS1 C18 C18 C 0 1 N N N 32.913 8.815 -15.055 0.567 -0.146 -0.279 C18 QS1 21 QS1 C19 C19 C 0 1 Y N N 33.123 7.422 -12.999 2.860 -0.491 -0.791 C19 QS1 22 QS1 N4 N4 N 0 1 Y N N 32.257 6.853 -12.146 3.191 0.538 -0.028 N4 QS1 23 QS1 C20 C20 C 0 1 Y N N 32.722 6.336 -11.006 4.449 0.883 0.164 C20 QS1 24 QS1 C21 C21 C 0 1 Y N N 34.061 6.397 -10.638 5.481 0.168 -0.436 C21 QS1 25 QS1 C22 C22 C 0 1 Y N N 34.518 5.754 -9.393 6.896 0.561 -0.215 C22 QS1 26 QS1 C23 C23 C 0 1 Y N N 35.831 5.490 -9.054 7.334 1.601 0.550 C23 QS1 27 QS1 N5 N5 N 0 1 Y N N 35.792 4.810 -7.883 8.681 1.616 0.488 N5 QS1 28 QS1 C24 C24 C 0 1 N N N 36.916 4.321 -7.089 9.562 2.571 1.164 C24 QS1 29 QS1 N6 N6 N 0 1 Y N N 34.509 4.586 -7.457 9.092 0.561 -0.336 N6 QS1 30 QS1 C25 C25 C 0 1 Y N N 33.746 5.145 -8.382 8.030 -0.077 -0.754 C25 QS1 31 QS1 C26 C26 C 0 1 Y N N 34.954 6.971 -11.543 5.167 -0.926 -1.248 C26 QS1 32 QS1 C27 C27 C 0 1 Y N N 34.493 7.497 -12.736 3.836 -1.257 -1.419 C27 QS1 33 QS1 O1 O1 O 0 1 N N N 33.976 9.415 -14.985 0.875 0.800 0.415 O1 QS1 34 QS1 H1 H1 H 0 1 N N N 31.501 12.477 -19.415 -6.045 0.526 2.339 H1 QS1 35 QS1 H2 H2 H 0 1 N N N 27.842 11.208 -15.526 -1.260 -3.767 2.965 H2 QS1 36 QS1 H3 H3 H 0 1 N N N 32.517 14.559 -18.686 -8.406 0.428 1.658 H3 QS1 37 QS1 H4 H4 H 0 1 N N N 31.289 8.226 -16.314 -1.204 -0.507 -1.413 H4 QS1 38 QS1 H5 H5 H 0 1 N N N 36.319 12.622 -18.438 -7.314 1.799 -2.257 H5 QS1 39 QS1 H6 H6 H 0 1 N N N 35.278 10.517 -19.197 -4.958 1.889 -1.555 H6 QS1 40 QS1 H7 H7 H 0 1 N N N 30.990 10.245 -18.449 -3.104 0.718 -1.057 H7 QS1 41 QS1 H8 H8 H 0 1 N N N 31.367 8.571 -18.977 -3.510 -0.656 -0.002 H8 QS1 42 QS1 H9 H9 H 0 1 N N N 29.232 9.250 -16.075 -1.027 -1.447 2.175 H9 QS1 43 QS1 H10 H10 H 0 1 N N N 33.237 8.568 -17.662 -1.311 1.241 0.499 H10 QS1 44 QS1 H12 H12 H 0 1 N N N 31.606 7.488 -14.362 1.262 -1.525 -1.575 H12 QS1 45 QS1 H13 H13 H 0 1 N N N 31.311 9.361 -21.382 -2.358 2.752 1.026 H13 QS1 46 QS1 H14 H14 H 0 1 N N N 31.011 11.060 -20.883 -3.490 3.029 -0.319 H14 QS1 47 QS1 H15 H15 H 0 1 N N N 32.428 10.663 -21.913 -3.994 3.372 1.353 H15 QS1 48 QS1 H16 H16 H 0 1 N N N 33.414 9.352 -20.081 -3.831 0.958 1.897 H16 QS1 49 QS1 H17 H17 H 0 1 N N N 28.889 13.388 -15.123 -1.380 -5.615 1.341 H17 QS1 50 QS1 H18 H18 H 0 1 N N N 31.339 13.588 -15.111 -1.272 -5.141 -1.073 H18 QS1 51 QS1 H19 H19 H 0 1 N N N 32.729 11.624 -15.593 -1.041 -2.820 -1.863 H19 QS1 52 QS1 H20 H20 H 0 1 N N N 32.026 5.848 -10.340 4.680 1.730 0.793 H20 QS1 53 QS1 H21 H21 H 0 1 N N N 36.713 5.770 -9.611 6.714 2.289 1.106 H21 QS1 54 QS1 H22 H22 H 0 1 N N N 36.537 3.804 -6.195 9.826 2.187 2.149 H22 QS1 55 QS1 H23 H23 H 0 1 N N N 37.513 3.621 -7.692 10.468 2.710 0.574 H23 QS1 56 QS1 H24 H24 H 0 1 N N N 37.545 5.170 -6.782 9.049 3.526 1.272 H24 QS1 57 QS1 H25 H25 H 0 1 N N N 32.666 5.136 -8.365 8.024 -0.941 -1.402 H25 QS1 58 QS1 H26 H26 H 0 1 N N N 36.008 7.005 -11.311 5.946 -1.500 -1.728 H26 QS1 59 QS1 H27 H27 H 0 1 N N N 35.171 7.952 -13.443 3.558 -2.098 -2.037 H27 QS1 60 # # 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 QS1 C1 C2 SING N N 1 QS1 C2 C3 SING N N 2 QS1 C2 C10 SING N N 3 QS1 C3 C4 DOUB Y N 4 QS1 C3 C9 SING Y N 5 QS1 C4 C5 SING Y N 6 QS1 C9 C8 DOUB Y N 7 QS1 C5 C6 DOUB Y N 8 QS1 C10 N2 SING N N 9 QS1 C8 C6 SING Y N 10 QS1 C6 C7 SING N N 11 QS1 C7 N1 TRIP N N 12 QS1 N2 C11 SING N N 13 QS1 C11 C12 SING N N 14 QS1 C11 C18 SING N N 15 QS1 C13 C12 DOUB Y N 16 QS1 C13 C14 SING Y N 17 QS1 C12 C17 SING Y N 18 QS1 C17 C16 DOUB Y N 19 QS1 C14 C15 DOUB Y N 20 QS1 C16 C15 SING Y N 21 QS1 C18 O1 DOUB N N 22 QS1 C18 N3 SING N N 23 QS1 N3 C19 SING N N 24 QS1 C19 C27 DOUB Y N 25 QS1 C19 N4 SING Y N 26 QS1 C27 C26 SING Y N 27 QS1 N4 C20 DOUB Y N 28 QS1 C26 C21 DOUB Y N 29 QS1 C20 C21 SING Y N 30 QS1 C21 C22 SING N N 31 QS1 C22 C23 DOUB Y N 32 QS1 C22 C25 SING Y N 33 QS1 C23 N5 SING Y N 34 QS1 C25 N6 DOUB Y N 35 QS1 N5 N6 SING Y N 36 QS1 N5 C24 SING N N 37 QS1 C4 H1 SING N N 38 QS1 C14 H2 SING N N 39 QS1 C5 H3 SING N N 40 QS1 C11 H4 SING N N 41 QS1 C8 H5 SING N N 42 QS1 C9 H6 SING N N 43 QS1 C10 H7 SING N N 44 QS1 C10 H8 SING N N 45 QS1 C13 H9 SING N N 46 QS1 N2 H10 SING N N 47 QS1 N3 H12 SING N N 48 QS1 C1 H13 SING N N 49 QS1 C1 H14 SING N N 50 QS1 C1 H15 SING N N 51 QS1 C2 H16 SING N N 52 QS1 C15 H17 SING N N 53 QS1 C16 H18 SING N N 54 QS1 C17 H19 SING N N 55 QS1 C20 H20 SING N N 56 QS1 C23 H21 SING N N 57 QS1 C24 H22 SING N N 58 QS1 C24 H23 SING N N 59 QS1 C24 H24 SING N N 60 QS1 C25 H25 SING N N 61 QS1 C26 H26 SING N N 62 QS1 C27 H27 SING N N 63 # # 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 QS1 SMILES ACDLabs 12.01 "c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C" QS1 InChI InChI 1.03 "InChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1" QS1 InChIKey InChI 1.03 SEDFZSHSBUXKAC-NIYFSFCBSA-N QS1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N" QS1 SMILES CACTVS 3.385 "C[CH](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N" QS1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N" QS1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#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 QS1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide" QS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[[(2~{S})-2-(4-cyanophenyl)propyl]amino]-~{N}-[5-(1-methylpyrazol-4-yl)pyridin-2-yl]-2-phenyl-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 QS1 "Create component" 2019-12-13 RCSB QS1 "Initial release" 2020-04-01 RCSB ##