data_A1D2E # _chem_comp.id A1D2E _chem_comp.name "(3-hydroxyazetidin-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-09-01 _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 218.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1D2E _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 15JG _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 A1D2E C1 C1 C 0 1 N N N N N N -45.550 -29.421 2.668 0.635 -0.896 0.056 C1 A1D2E 1 A1D2E C10 C2 C 0 1 N N N N N N -44.018 -28.986 0.631 3.225 -1.159 0.125 C10 A1D2E 2 A1D2E C2 C3 C 0 1 Y N N N N N -45.602 -29.442 4.176 -0.467 0.094 0.035 C2 A1D2E 3 A1D2E C3 C4 C 0 1 Y N N N N N -44.525 -29.732 6.222 -1.188 2.285 0.037 C3 A1D2E 4 A1D2E C4 C5 C 0 1 Y N N N N N -46.702 -29.230 6.304 -2.820 0.668 -0.018 C4 A1D2E 5 A1D2E C5 C6 C 0 1 Y N N N N N -48.849 -28.720 5.774 -3.813 -1.343 -0.056 C5 A1D2E 6 A1D2E C6 C7 C 0 1 Y N N N N N -48.185 -28.850 4.578 -2.494 -1.605 -0.025 C6 A1D2E 7 A1D2E C7 C8 C 0 1 Y N N N N N -46.812 -29.178 4.887 -1.807 -0.320 0.000 C7 A1D2E 8 A1D2E C8 C9 C 0 1 N N N N N N -43.047 -28.738 2.571 2.572 0.843 0.127 C8 A1D2E 9 A1D2E C9 C10 C 0 1 N N N N N N -42.715 -28.332 1.124 3.793 0.134 -0.487 C9 A1D2E 10 A1D2E N1 N1 N 0 1 Y N N N N N -44.472 -29.715 4.885 -0.212 1.401 0.055 N1 A1D2E 11 A1D2E N2 N2 N 0 1 Y N N N N N -45.576 -29.510 7.015 -2.460 1.944 -0.001 N2 A1D2E 12 A1D2E N3 N3 N 0 1 Y N N N N N -47.953 -28.946 6.807 -4.021 0.010 -0.056 N3 A1D2E 13 A1D2E N4 N4 N 0 1 N N N N N N -44.345 -29.092 2.038 1.916 -0.479 0.096 N4 A1D2E 14 A1D2E O1 O1 O 0 1 N N N N N N -46.554 -29.683 2.007 0.383 -2.085 0.042 O1 A1D2E 15 A1D2E O2 O2 O 0 1 N N N N N N -41.503 -28.792 0.574 5.040 0.540 0.081 O2 A1D2E 16 A1D2E H9 H1 H 0 1 N N N N N N -44.679 -28.331 0.044 3.286 -2.023 -0.537 H9 A1D2E 17 A1D2E H10 H2 H 0 1 N N N N N N -43.892 -29.944 0.106 3.590 -1.366 1.131 H10 A1D2E 18 A1D2E H1 H3 H 0 1 N N N N N N -43.596 -29.954 6.726 -0.935 3.335 0.051 H1 A1D2E 19 A1D2E H3 H4 H 0 1 N N N N N N -49.896 -28.481 5.890 -4.593 -2.089 -0.082 H3 A1D2E 20 A1D2E H4 H5 H 0 1 N N N N N N -48.610 -28.730 3.592 -2.033 -2.582 -0.021 H4 A1D2E 21 A1D2E H6 H6 H 0 1 N N N N N N -42.459 -29.578 2.969 2.745 1.224 1.133 H6 A1D2E 22 A1D2E H5 H7 H 0 1 N N N N N N -43.049 -27.914 3.300 2.114 1.579 -0.534 H5 A1D2E 23 A1D2E H7 H8 H 0 1 N N N N N N -42.801 -27.240 1.028 3.800 0.137 -1.577 H7 A1D2E 24 A1D2E H2 H9 H 0 1 N N N N N N -48.182 -28.908 7.780 -4.890 0.440 -0.078 H2 A1D2E 25 A1D2E H8 H10 H 0 1 N N N N N N -40.778 -28.312 0.958 5.400 1.352 -0.301 H8 A1D2E 26 # 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 A1D2E O2 C9 SING N N 1 A1D2E C10 C9 SING N N 2 A1D2E C10 N4 SING N N 3 A1D2E C9 C8 SING N N 4 A1D2E O1 C1 DOUB N N 5 A1D2E N4 C8 SING N N 6 A1D2E N4 C1 SING N N 7 A1D2E C1 C2 SING N N 8 A1D2E C2 N1 DOUB Y N 9 A1D2E C2 C7 SING Y N 10 A1D2E C6 C7 SING Y N 11 A1D2E C6 C5 DOUB Y N 12 A1D2E N1 C3 SING Y N 13 A1D2E C7 C4 DOUB Y N 14 A1D2E C5 N3 SING Y N 15 A1D2E C3 N2 DOUB Y N 16 A1D2E C4 N3 SING Y N 17 A1D2E C4 N2 SING Y N 18 A1D2E C10 H9 SING N N 19 A1D2E C10 H10 SING N N 20 A1D2E C3 H1 SING N N 21 A1D2E C5 H3 SING N N 22 A1D2E C6 H4 SING N N 23 A1D2E C8 H6 SING N N 24 A1D2E C8 H5 SING N N 25 A1D2E C9 H7 SING N N 26 A1D2E N3 H2 SING N N 27 A1D2E O2 H8 SING N N 28 # 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 A1D2E SMILES ACDLabs 14.52 "OC1CN(C1)C(=O)c1ncnc2[NH]ccc12" A1D2E InChI InChI 1.06 "InChI=1S/C10H10N4O2/c15-6-3-14(4-6)10(16)8-7-1-2-11-9(7)13-5-12-8/h1-2,5-6,15H,3-4H2,(H,11,12,13)" A1D2E InChIKey InChI 1.06 SSPVTSXDEXDWJB-UHFFFAOYSA-N A1D2E SMILES_CANONICAL CACTVS 3.385 "OC1CN(C1)C(=O)c2ncnc3[nH]ccc23" A1D2E SMILES CACTVS 3.385 "OC1CN(C1)C(=O)c2ncnc3[nH]ccc23" A1D2E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)C(=O)N3CC(C3)O" A1D2E SMILES "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)C(=O)N3CC(C3)O" # 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 A1D2E "SYSTEMATIC NAME" ACDLabs 14.52 "(3-hydroxyazetidin-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone" A1D2E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3-oxidanylazetidin-1-yl)-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1D2E "Create component" 2026-09-01 RCSB A1D2E "Initial release" 2026-11-04 RCSB #