data_A1D2U # _chem_comp.id A1D2U _chem_comp.name "(1s,3r)-3-{2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}cyclobutan-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-09-01 _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 232.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1D2U _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 15JJ _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 A1D2U C11 C1 C 0 1 Y N N N N N -47.732 -29.022 4.018 -3.188 1.816 -0.063 C11 A1D2U 1 A1D2U C12 C2 C 0 1 Y N N N N N -47.053 -29.066 2.828 -4.529 1.786 -0.138 C12 A1D2U 2 A1D2U C1 C3 C 0 1 N N N N N N -51.900 -32.347 7.877 5.406 0.195 -0.474 C1 A1D2U 3 A1D2U C10 C4 C 0 1 Y N N N N N -46.761 -29.245 5.058 -2.737 0.427 -0.002 C10 A1D2U 4 A1D2U C2 C5 C 0 1 N N N N N N -50.714 -32.932 7.099 4.642 1.113 0.494 C2 A1D2U 5 A1D2U C3 C6 C 0 1 N N N N N N -49.917 -31.645 7.363 3.448 0.158 0.333 C3 A1D2U 6 A1D2U C4 C7 C 0 1 N N N N N N -50.967 -31.263 8.419 4.037 -0.221 -1.036 C4 A1D2U 7 A1D2U C5 C8 C 0 1 N N N N N N -49.619 -30.684 6.217 2.098 0.874 0.243 C5 A1D2U 8 A1D2U C6 C9 C 0 1 N N N N N N -49.257 -29.265 6.696 0.973 -0.162 0.210 C6 A1D2U 9 A1D2U C7 C10 C 0 1 Y N N N N N -46.753 -29.331 6.474 -1.490 -0.212 0.080 C7 A1D2U 10 A1D2U C8 C11 C 0 1 Y N N N N N -44.450 -29.705 6.385 -2.579 -2.246 0.076 C8 A1D2U 11 A1D2U C9 C12 C 0 1 Y N N N N N -45.490 -29.419 4.434 -3.899 -0.365 -0.043 C9 A1D2U 12 A1D2U N1 N1 N 0 1 N N N N N N -47.912 -29.181 7.252 -0.319 0.523 0.123 N1 A1D2U 13 A1D2U N2 N2 N 0 1 Y N N N N N -45.571 -29.564 7.098 -1.463 -1.541 0.116 N2 A1D2U 14 A1D2U N3 N3 N 0 1 Y N N N N N -44.299 -29.652 5.060 -3.769 -1.691 -0.002 N3 A1D2U 15 A1D2U N4 N4 N 0 1 Y N N N N N -45.713 -29.302 3.080 -4.966 0.487 -0.131 N4 A1D2U 16 A1D2U O1 O1 O 0 1 N N N N N N -52.533 -33.184 8.820 6.105 -0.868 0.176 O1 A1D2U 17 A1D2U H14 H1 H 0 1 N N N N N N -48.790 -28.853 4.150 -2.563 2.696 -0.053 H14 A1D2U 18 A1D2U H15 H2 H 0 1 N N N N N N -47.493 -28.937 1.850 -5.167 2.656 -0.196 H15 A1D2U 19 A1D2U H2 H3 H 0 1 N N N N N N -52.624 -31.903 7.177 6.027 0.734 -1.190 H2 A1D2U 20 A1D2U H3 H4 H 0 1 N N N N N N -50.923 -33.122 6.036 5.057 1.127 1.502 H3 A1D2U 21 A1D2U H4 H5 H 0 1 N N N N N N -50.278 -33.833 7.554 4.459 2.112 0.097 H4 A1D2U 22 A1D2U H5 H6 H 0 1 N N N N N N -48.976 -31.904 7.871 3.445 -0.663 1.049 H5 A1D2U 23 A1D2U H6 H7 H 0 1 N N N N N N -50.642 -31.427 9.457 3.689 0.413 -1.852 H6 A1D2U 24 A1D2U H7 H8 H 0 1 N N N N N N -51.358 -30.240 8.315 3.963 -1.284 -1.264 H7 A1D2U 25 A1D2U H9 H9 H 0 1 N N N N N N -50.509 -30.620 5.574 1.972 1.520 1.111 H9 A1D2U 26 A1D2U H8 H10 H 0 1 N N N N N N -48.775 -31.083 5.636 2.066 1.475 -0.666 H8 A1D2U 27 A1D2U H10 H11 H 0 1 N N N N N N -49.327 -28.577 5.841 1.100 -0.809 -0.659 H10 A1D2U 28 A1D2U H11 H12 H 0 1 N N N N N N -49.977 -28.961 7.470 1.005 -0.763 1.118 H11 A1D2U 29 A1D2U H13 H13 H 0 1 N N N N N N -43.550 -29.885 6.954 -2.512 -3.324 0.107 H13 A1D2U 30 A1D2U H12 H14 H 0 1 N N N N N N -47.862 -29.886 7.960 -0.353 1.492 0.096 H12 A1D2U 31 A1D2U H16 H15 H 0 1 N N N N N N -45.006 -29.377 2.377 -5.895 0.212 -0.177 H16 A1D2U 32 A1D2U H1 H16 H 0 1 N N N N N N -53.247 -32.713 9.234 6.967 -0.613 0.532 H1 A1D2U 33 # 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 A1D2U C12 N4 SING Y N 1 A1D2U C12 C11 DOUB Y N 2 A1D2U N4 C9 SING Y N 3 A1D2U C11 C10 SING Y N 4 A1D2U C9 C10 DOUB Y N 5 A1D2U C9 N3 SING Y N 6 A1D2U C10 C7 SING Y N 7 A1D2U N3 C8 DOUB Y N 8 A1D2U C5 C6 SING N N 9 A1D2U C5 C3 SING N N 10 A1D2U C8 N2 SING Y N 11 A1D2U C7 N2 DOUB Y N 12 A1D2U C7 N1 SING N N 13 A1D2U C6 N1 SING N N 14 A1D2U C2 C3 SING N N 15 A1D2U C2 C1 SING N N 16 A1D2U C3 C4 SING N N 17 A1D2U C1 C4 SING N N 18 A1D2U C1 O1 SING N N 19 A1D2U C11 H14 SING N N 20 A1D2U C12 H15 SING N N 21 A1D2U C1 H2 SING N N 22 A1D2U C2 H3 SING N N 23 A1D2U C2 H4 SING N N 24 A1D2U C3 H5 SING N N 25 A1D2U C4 H6 SING N N 26 A1D2U C4 H7 SING N N 27 A1D2U C5 H9 SING N N 28 A1D2U C5 H8 SING N N 29 A1D2U C6 H10 SING N N 30 A1D2U C6 H11 SING N N 31 A1D2U C8 H13 SING N N 32 A1D2U N1 H12 SING N N 33 A1D2U N4 H16 SING N N 34 A1D2U O1 H1 SING N N 35 # 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 A1D2U SMILES ACDLabs 14.52 "OC1CC(C1)CCNc1ncnc2[NH]ccc21" A1D2U InChI InChI 1.06 "InChI=1S/C12H16N4O/c17-9-5-8(6-9)1-3-13-11-10-2-4-14-12(10)16-7-15-11/h2,4,7-9,17H,1,3,5-6H2,(H2,13,14,15,16)/t8-,9-" A1D2U InChIKey InChI 1.06 FMBYKCKTTGVLBW-KYZUINATSA-N A1D2U SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@H](CCNc2ncnc3[nH]ccc23)C1" A1D2U SMILES CACTVS 3.385 "O[CH]1C[CH](CCNc2ncnc3[nH]ccc23)C1" A1D2U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCCC3CC(C3)O" A1D2U SMILES "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCCC3CC(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 A1D2U "SYSTEMATIC NAME" ACDLabs 14.52 "(1s,3r)-3-{2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}cyclobutan-1-ol" A1D2U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]cyclobutan-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 A1D2U "Create component" 2026-09-01 RCSB A1D2U "Initial release" 2026-11-04 RCSB #