data_A1DWL # _chem_comp.id A1DWL _chem_comp.name "(2R)-2-[(6-anilinopyrimidin-4-yl)amino]-3-methylbutan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N4 O" _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 272.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1DWL _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 15MN _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 A1DWL C13 C1 C 0 1 Y N N N N N -50.792 -28.733 4.653 -5.505 1.476 0.193 C13 A1DWL 1 A1DWL C15 C2 C 0 1 Y N N N N N -44.268 -29.555 6.362 -0.664 -2.310 0.676 C15 A1DWL 2 A1DWL C11 C3 C 0 1 Y N N N N N -51.306 -30.072 6.623 -5.124 -0.728 -0.668 C11 A1DWL 3 A1DWL C12 C4 C 0 1 Y N N N N N -51.709 -29.483 5.411 -5.995 0.262 -0.251 C12 A1DWL 4 A1DWL C1 C5 C 0 1 N N N N N N -42.023 -30.698 0.495 4.419 -0.673 -2.023 C1 A1DWL 5 A1DWL C10 C6 C 0 1 Y N N N N N -49.983 -29.913 7.073 -3.761 -0.507 -0.642 C10 A1DWL 6 A1DWL C14 C7 C 0 1 Y N N N N N -49.467 -28.578 5.103 -4.143 1.704 0.222 C14 A1DWL 7 A1DWL C2 C8 C 0 1 N N N N N N -43.333 -30.113 1.048 4.546 0.196 -0.770 C2 A1DWL 8 A1DWL C3 C9 C 0 1 N N N N N N -43.171 -28.589 1.214 5.164 1.545 -1.146 C3 A1DWL 9 A1DWL C4 C10 C 0 1 N N R N N N -43.759 -30.791 2.377 3.160 0.421 -0.163 C4 A1DWL 10 A1DWL C5 C11 C 0 1 N N N N N N -43.867 -32.330 2.291 3.287 1.291 1.090 C5 A1DWL 11 A1DWL C6 C12 C 0 1 Y N N N N N -45.151 -29.908 4.273 1.191 -1.005 0.269 C6 A1DWL 12 A1DWL C7 C13 C 0 1 Y N N N N N -46.440 -29.638 4.778 0.361 0.078 0.002 C7 A1DWL 13 A1DWL C8 C14 C 0 1 Y N N N N N -46.538 -29.326 6.154 -1.016 -0.109 0.089 C8 A1DWL 14 A1DWL C9 C15 C 0 1 Y N N N N N -49.052 -29.161 6.321 -3.266 0.712 -0.196 C9 A1DWL 15 A1DWL N1 N1 N 0 1 N N N N N N -44.999 -30.223 2.912 2.569 -0.870 0.197 N1 A1DWL 16 A1DWL N2 N2 N 0 1 N N N N N N -47.743 -29.035 6.805 -1.887 0.940 -0.168 N2 A1DWL 17 A1DWL N3 N3 N 0 1 Y N N N N N -45.442 -29.289 6.937 -1.484 -1.308 0.431 N3 A1DWL 18 A1DWL N4 N4 N 0 1 Y N N N N N -44.065 -29.864 5.080 0.644 -2.173 0.600 N4 A1DWL 19 A1DWL O1 O1 O 0 1 N N N N N N -44.488 -32.885 3.430 4.215 0.689 1.995 O1 A1DWL 20 A1DWL H18 H1 H 0 1 N N N N N N -51.104 -28.276 3.726 -6.188 2.249 0.514 H18 A1DWL 21 A1DWL H20 H2 H 0 1 N N N N N N -43.395 -29.516 6.997 -1.076 -3.269 0.952 H20 A1DWL 22 A1DWL H16 H3 H 0 1 N N N N N N -52.011 -30.645 7.207 -5.510 -1.676 -1.014 H16 A1DWL 23 A1DWL H17 H4 H 0 1 N N N N N N -52.724 -29.607 5.062 -7.061 0.086 -0.273 H17 A1DWL 24 A1DWL H3 H5 H 0 1 N N N N N N -42.129 -31.786 0.373 5.407 -0.834 -2.456 H3 A1DWL 25 A1DWL H2 H6 H 0 1 N N N N N N -41.800 -30.240 -0.480 3.979 -1.634 -1.755 H2 A1DWL 26 A1DWL H1 H7 H 0 1 N N N N N N -41.202 -30.486 1.196 3.781 -0.171 -2.750 H1 A1DWL 27 A1DWL H15 H8 H 0 1 N N N N N N -49.676 -30.370 8.002 -3.081 -1.280 -0.968 H15 A1DWL 28 A1DWL H19 H9 H 0 1 N N N N N N -48.763 -28.010 4.513 -3.761 2.653 0.568 H19 A1DWL 29 A1DWL H4 H10 H 0 1 N N N N N N -44.126 -30.292 0.307 5.185 -0.306 -0.043 H4 A1DWL 30 A1DWL H7 H11 H 0 1 N N N N N N -44.104 -28.161 1.610 4.525 2.047 -1.873 H7 A1DWL 31 A1DWL H5 H12 H 0 1 N N N N N N -42.348 -28.382 1.913 5.254 2.164 -0.254 H5 A1DWL 32 A1DWL H6 H13 H 0 1 N N N N N N -42.945 -28.136 0.237 6.151 1.384 -1.579 H6 A1DWL 33 A1DWL H8 H14 H 0 1 N N N N N N -42.961 -30.576 3.103 2.522 0.923 -0.890 H8 A1DWL 34 A1DWL H9 H15 H 0 1 N N N N N N -44.457 -32.595 1.401 3.644 2.282 0.809 H9 A1DWL 35 A1DWL H10 H16 H 0 1 N N N N N N -42.855 -32.752 2.198 2.314 1.378 1.572 H10 A1DWL 36 A1DWL H13 H17 H 0 1 N N N N N N -47.313 -29.668 4.143 0.773 1.039 -0.269 H13 A1DWL 37 A1DWL H12 H18 H 0 1 N N N N N N -45.156 -29.373 2.409 3.142 -1.630 0.384 H12 A1DWL 38 A1DWL H14 H19 H 0 1 N N N N N N -47.658 -28.691 7.740 -1.539 1.831 -0.328 H14 A1DWL 39 A1DWL H11 H20 H 0 1 N N N N N N -44.534 -33.829 3.337 4.346 1.188 2.813 H11 A1DWL 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 A1DWL C1 C2 SING N N 1 A1DWL C2 C3 SING N N 2 A1DWL C2 C4 SING N N 3 A1DWL C5 C4 SING N N 4 A1DWL C5 O1 SING N N 5 A1DWL C4 N1 SING N N 6 A1DWL N1 C6 SING N N 7 A1DWL C6 C7 DOUB Y N 8 A1DWL C6 N4 SING Y N 9 A1DWL C13 C14 DOUB Y N 10 A1DWL C13 C12 SING Y N 11 A1DWL C7 C8 SING Y N 12 A1DWL N4 C15 DOUB Y N 13 A1DWL C14 C9 SING Y N 14 A1DWL C12 C11 DOUB Y N 15 A1DWL C8 N2 SING N N 16 A1DWL C8 N3 DOUB Y N 17 A1DWL C9 N2 SING N N 18 A1DWL C9 C10 DOUB Y N 19 A1DWL C15 N3 SING Y N 20 A1DWL C11 C10 SING Y N 21 A1DWL C13 H18 SING N N 22 A1DWL C15 H20 SING N N 23 A1DWL C11 H16 SING N N 24 A1DWL C12 H17 SING N N 25 A1DWL C1 H3 SING N N 26 A1DWL C1 H2 SING N N 27 A1DWL C1 H1 SING N N 28 A1DWL C10 H15 SING N N 29 A1DWL C14 H19 SING N N 30 A1DWL C2 H4 SING N N 31 A1DWL C3 H7 SING N N 32 A1DWL C3 H5 SING N N 33 A1DWL C3 H6 SING N N 34 A1DWL C4 H8 SING N N 35 A1DWL C5 H9 SING N N 36 A1DWL C5 H10 SING N N 37 A1DWL C7 H13 SING N N 38 A1DWL N1 H12 SING N N 39 A1DWL N2 H14 SING N N 40 A1DWL O1 H11 SING N N 41 # 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 A1DWL SMILES ACDLabs 14.52 "CC(C)C(CO)Nc1cc(Nc2ccccc2)ncn1" A1DWL InChI InChI 1.06 "InChI=1S/C15H20N4O/c1-11(2)13(9-20)19-15-8-14(16-10-17-15)18-12-6-4-3-5-7-12/h3-8,10-11,13,20H,9H2,1-2H3,(H2,16,17,18,19)/t13-/m0/s1" A1DWL InChIKey InChI 1.06 PHAVBQKIZLFREP-ZDUSSCGKSA-N A1DWL SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](CO)Nc1cc(Nc2ccccc2)ncn1" A1DWL SMILES CACTVS 3.385 "CC(C)[CH](CO)Nc1cc(Nc2ccccc2)ncn1" A1DWL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@H](CO)Nc1cc(ncn1)Nc2ccccc2" A1DWL SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C)C(CO)Nc1cc(ncn1)Nc2ccccc2" # 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 A1DWL "SYSTEMATIC NAME" ACDLabs 14.52 "(2R)-2-[(6-anilinopyrimidin-4-yl)amino]-3-methylbutan-1-ol" A1DWL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-3-methyl-2-[(6-phenylazanylpyrimidin-4-yl)amino]butan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1DWL "Create component" 2026-08-24 RCSB A1DWL "Initial release" 2026-11-04 RCSB #