data_A1DWT # _chem_comp.id A1DWT _chem_comp.name "N-[(1-aminocyclopropyl)methyl]-4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-08-24 _chem_comp.pdbx_modified_date 2026-10-30 _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 332.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1DWT _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 15FD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1DWT C13 C1 C 0 1 N N N N N N -54.201 -30.498 8.688 6.305 0.677 1.338 C13 A1DWT 1 A1DWT C16 C2 C 0 1 Y N N N N N -46.764 -29.689 4.918 -0.835 0.399 -0.306 C16 A1DWT 2 A1DWT C15 C3 C 0 1 Y N N N N N -48.113 -29.726 4.436 0.058 -0.689 -0.213 C15 A1DWT 3 A1DWT C11 C4 C 0 1 N N N N N N -52.374 -29.579 7.011 4.983 -1.146 0.007 C11 A1DWT 4 A1DWT C12 C5 C 0 1 N N N N N N -52.857 -29.877 8.420 6.187 -0.206 0.094 C12 A1DWT 5 A1DWT C1 C6 C 0 1 N N N N N N -42.409 -30.870 0.550 -4.429 1.084 1.579 C1 A1DWT 6 A1DWT C10 C7 C 0 1 N N N N N N -50.403 -29.408 5.572 2.554 -0.975 -0.099 C10 A1DWT 7 A1DWT C14 C8 C 0 1 N N N N N N -52.944 -31.260 9.022 7.248 -0.514 1.153 C14 A1DWT 8 A1DWT C2 C9 C 0 1 N N N N N N -43.676 -30.214 1.138 -5.050 -0.193 1.010 C2 A1DWT 9 A1DWT C3 C10 C 0 1 N N N N N N -43.446 -28.692 1.230 -6.570 -0.036 0.946 C3 A1DWT 10 A1DWT C4 C11 C 0 1 N N R N N N -44.091 -30.815 2.509 -4.503 -0.442 -0.398 C4 A1DWT 11 A1DWT C5 C12 C 0 1 N N N N N N -44.328 -32.341 2.448 -5.125 -1.719 -0.967 C5 A1DWT 12 A1DWT C6 C13 C 0 1 Y N N N N N -45.473 -29.868 4.367 -2.237 0.524 -0.363 C6 A1DWT 13 A1DWT C7 C14 C 0 1 Y N N N N N -44.566 -29.491 6.472 -1.990 2.816 -0.469 C7 A1DWT 14 A1DWT C8 C15 C 0 1 Y N N N N N -46.801 -29.413 6.306 -0.056 1.574 -0.336 C8 A1DWT 15 A1DWT C9 C16 C 0 1 Y N N N N N -48.930 -29.465 5.501 1.321 -0.184 -0.189 C9 A1DWT 16 A1DWT N1 N1 N 0 1 N N N N N N -45.300 -30.154 3.009 -3.048 -0.593 -0.337 N1 A1DWT 17 A1DWT N2 N2 N 0 1 Y N N N N N -44.383 -29.761 5.177 -2.760 1.743 -0.443 N2 A1DWT 18 A1DWT N3 N3 N 0 1 Y N N N N N -45.720 -29.306 7.126 -0.676 2.749 -0.422 N3 A1DWT 19 A1DWT N4 N4 N 0 1 Y N N N N N -48.135 -29.283 6.632 1.255 1.197 -0.264 N4 A1DWT 20 A1DWT N5 N5 N 0 1 N N N N N N -50.937 -29.587 6.782 3.752 -0.357 -0.083 N5 A1DWT 21 A1DWT N6 N6 N 0 1 N N N N N N -52.534 -28.816 9.389 6.645 0.356 -1.183 N6 A1DWT 22 A1DWT O1 O1 O 0 1 N N N N N N -44.800 -32.837 3.683 -4.894 -2.804 -0.065 O1 A1DWT 23 A1DWT O2 O2 O 0 1 N N N N N N -51.094 -29.258 4.558 2.496 -2.189 -0.038 O2 A1DWT 24 A1DWT H19 H1 H 0 1 N N N N N N -54.836 -30.105 9.496 6.723 1.675 1.209 H19 A1DWT 25 A1DWT H20 H2 H 0 1 N N N N N N -54.834 -30.822 7.849 5.525 0.588 2.094 H20 A1DWT 26 A1DWT H23 H3 H 0 1 N N N N N N -48.426 -29.923 3.421 -0.213 -1.734 -0.169 H23 A1DWT 27 A1DWT H17 H4 H 0 1 N N N N N N -52.746 -28.580 6.738 5.076 -1.776 -0.878 H17 A1DWT 28 A1DWT H16 H5 H 0 1 N N N N N N -52.819 -30.331 6.343 4.947 -1.775 0.897 H16 A1DWT 29 A1DWT H3 H6 H 0 1 N N N N N N -42.558 -31.957 0.478 -4.818 1.262 2.582 H3 A1DWT 30 A1DWT H1 H7 H 0 1 N N N N N N -42.215 -30.460 -0.452 -3.345 0.972 1.624 H1 A1DWT 31 A1DWT H2 H8 H 0 1 N N N N N N -41.550 -30.660 1.205 -4.680 1.928 0.937 H2 A1DWT 32 A1DWT H21 H9 H 0 1 N N N N N N -52.658 -32.139 8.426 8.286 -0.299 0.902 H21 A1DWT 33 A1DWT H22 H10 H 0 1 N N N N N N -52.661 -31.422 10.073 7.088 -1.385 1.787 H22 A1DWT 34 A1DWT H4 H11 H 0 1 N N N N N N -44.503 -30.387 0.433 -4.798 -1.037 1.652 H4 A1DWT 35 A1DWT H5 H12 H 0 1 N N N N N N -44.342 -28.210 1.648 -6.822 0.808 0.304 H5 A1DWT 36 A1DWT H6 H13 H 0 1 N N N N N N -42.583 -28.490 1.882 -7.013 -0.946 0.541 H6 A1DWT 37 A1DWT H7 H14 H 0 1 N N N N N N -43.248 -28.290 0.225 -6.959 0.142 1.949 H7 A1DWT 38 A1DWT H8 H15 H 0 1 N N N N N N -43.269 -30.631 3.217 -4.755 0.401 -1.040 H8 A1DWT 39 A1DWT H10 H16 H 0 1 N N N N N N -45.072 -32.557 1.667 -6.198 -1.576 -1.095 H10 A1DWT 40 A1DWT H9 H17 H 0 1 N N N N N N -43.380 -32.841 2.200 -4.671 -1.946 -1.931 H9 A1DWT 41 A1DWT H13 H18 H 0 1 N N N N N N -43.669 -29.412 7.068 -2.457 3.787 -0.539 H13 A1DWT 42 A1DWT H12 H19 H 0 1 N N N N N N -45.362 -29.280 2.527 -2.653 -1.477 -0.278 H12 A1DWT 43 A1DWT H14 H20 H 0 1 N N N N N N -48.482 -29.086 7.549 2.016 1.799 -0.264 H14 A1DWT 44 A1DWT H15 H21 H 0 1 N N N N N N -50.327 -29.732 7.561 3.799 0.611 -0.131 H15 A1DWT 45 A1DWT H24 H22 H 0 1 N N N N N N -52.878 -29.073 10.292 6.996 -0.368 -1.792 H24 A1DWT 46 A1DWT H18 H23 H 0 1 N N N N N N -51.542 -28.695 9.432 5.910 0.881 -1.632 H18 A1DWT 47 A1DWT H11 H25 H 0 1 N N N N N N -44.937 -33.775 3.617 -5.262 -3.648 -0.363 H11 A1DWT 48 # 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 A1DWT C1 C2 SING N N 1 A1DWT C2 C3 SING N N 2 A1DWT C2 C4 SING N N 3 A1DWT C5 C4 SING N N 4 A1DWT C5 O1 SING N N 5 A1DWT C4 N1 SING N N 6 A1DWT N1 C6 SING N N 7 A1DWT C6 C16 DOUB Y N 8 A1DWT C6 N2 SING Y N 9 A1DWT C15 C16 SING Y N 10 A1DWT C15 C9 DOUB Y N 11 A1DWT O2 C10 DOUB N N 12 A1DWT C16 C8 SING Y N 13 A1DWT N2 C7 DOUB Y N 14 A1DWT C9 C10 SING N N 15 A1DWT C9 N4 SING Y N 16 A1DWT C10 N5 SING N N 17 A1DWT C8 N4 SING Y N 18 A1DWT C8 N3 DOUB Y N 19 A1DWT C7 N3 SING Y N 20 A1DWT N5 C11 SING N N 21 A1DWT C11 C12 SING N N 22 A1DWT C12 C13 SING N N 23 A1DWT C12 C14 SING N N 24 A1DWT C12 N6 SING N N 25 A1DWT C13 C14 SING N N 26 A1DWT C13 H19 SING N N 27 A1DWT C13 H20 SING N N 28 A1DWT C15 H23 SING N N 29 A1DWT C11 H17 SING N N 30 A1DWT C11 H16 SING N N 31 A1DWT C1 H3 SING N N 32 A1DWT C1 H1 SING N N 33 A1DWT C1 H2 SING N N 34 A1DWT C14 H21 SING N N 35 A1DWT C14 H22 SING N N 36 A1DWT C2 H4 SING N N 37 A1DWT C3 H5 SING N N 38 A1DWT C3 H6 SING N N 39 A1DWT C3 H7 SING N N 40 A1DWT C4 H8 SING N N 41 A1DWT C5 H10 SING N N 42 A1DWT C5 H9 SING N N 43 A1DWT C7 H13 SING N N 44 A1DWT N1 H12 SING N N 45 A1DWT N4 H14 SING N N 46 A1DWT N5 H15 SING N N 47 A1DWT N6 H24 SING N N 48 A1DWT N6 H18 SING N N 49 A1DWT O1 H11 SING N N 50 # 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 A1DWT SMILES ACDLabs 14.52 "CC(C)C(CO)Nc1ncnc2[NH]c(cc21)C(=O)NCC1(N)CC1" A1DWT InChI InChI 1.06 "InChI=1S/C16H24N6O2/c1-9(2)12(6-23)22-14-10-5-11(21-13(10)19-8-20-14)15(24)18-7-16(17)3-4-16/h5,8-9,12,23H,3-4,6-7,17H2,1-2H3,(H,18,24)(H2,19,20,21,22)/t12-/m0/s1" A1DWT InChIKey InChI 1.06 GPKGWMOEIVUUNO-LBPRGKRZSA-N A1DWT SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)C(=O)NCC3(N)CC3" A1DWT SMILES CACTVS 3.385 "CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)C(=O)NCC3(N)CC3" A1DWT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)C(=O)NCC3(CC3)N" A1DWT SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C)C(CO)Nc1c2cc([nH]c2ncn1)C(=O)NCC3(CC3)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 A1DWT "SYSTEMATIC NAME" ACDLabs 14.52 "N-[(1-aminocyclopropyl)methyl]-4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" A1DWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1-azanylcyclopropyl)methyl]-4-[[(2~{R})-3-methyl-1-oxidanyl-butan-2-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1DWT "Create component" 2026-08-24 RCSB A1DWT "Initial release" 2026-11-04 RCSB #