data_A1D1P # _chem_comp.id A1D1P _chem_comp.name "N-[(3-oxocyclobutyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 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 244.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1D1P _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 15FO _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 A1D1P C11 C1 C 0 1 Y N N N N N -46.705 -29.166 4.884 -2.713 0.299 0.041 C11 A1D1P 1 A1D1P C12 C2 C 0 1 N N N N N N -42.489 -31.570 0.882 4.733 0.799 -0.631 C12 A1D1P 2 A1D1P C1 C3 C 0 1 N N N N N N -43.390 -32.450 1.767 5.393 -0.229 0.262 C1 A1D1P 3 A1D1P C10 C4 C 0 1 Y N N N N N -48.113 -28.983 4.643 -3.240 1.651 0.192 C10 A1D1P 4 A1D1P C2 C5 C 0 1 N N N N N N -44.613 -32.133 0.892 4.027 -0.481 0.864 C2 A1D1P 5 A1D1P C3 C6 C 0 1 N N N N N N -43.777 -31.000 0.252 3.429 0.004 -0.466 C3 A1D1P 6 A1D1P C4 C7 C 0 1 N N N N N N -44.143 -29.553 0.567 2.186 0.881 -0.301 C4 A1D1P 7 A1D1P C5 C8 C 0 1 N N N N N N -45.532 -29.563 2.628 -0.227 0.593 -0.133 C5 A1D1P 8 A1D1P C6 C9 C 0 1 Y N N N N N -45.519 -29.408 4.128 -1.436 -0.263 -0.103 C6 A1D1P 9 A1D1P C7 C10 C 0 1 Y N N N N N -44.317 -29.387 6.120 -2.411 -2.351 -0.185 C7 A1D1P 10 A1D1P C8 C11 C 0 1 Y N N N N N -46.519 -29.052 6.286 -3.834 -0.564 0.064 C8 A1D1P 11 A1D1P C9 C12 C 0 1 Y N N N N N -48.731 -28.771 5.847 -4.577 1.540 0.292 C9 A1D1P 12 A1D1P N1 N1 N 0 1 N N N N N N -44.352 -29.419 2.003 0.991 0.034 -0.271 N1 A1D1P 13 A1D1P N2 N2 N 0 1 Y N N N N N -44.337 -29.511 4.788 -1.339 -1.586 -0.212 N2 A1D1P 14 A1D1P N3 N3 N 0 1 Y N N N N N -45.338 -29.160 6.949 -3.630 -1.869 -0.056 N3 A1D1P 15 A1D1P N4 N4 N 0 1 Y N N N N N -47.764 -28.819 6.835 -4.944 0.223 0.217 N4 A1D1P 16 A1D1P O1 O1 O 0 1 N N N N N N -43.211 -33.140 2.770 6.511 -0.658 0.423 O1 A1D1P 17 A1D1P O2 O2 O 0 1 N N N N N N -46.578 -29.813 2.026 -0.335 1.800 -0.032 O2 A1D1P 18 A1D1P H12 H1 H 0 1 N N N N N N -41.846 -32.127 0.185 4.694 1.796 -0.192 H12 A1D1P 19 A1D1P H11 H2 H 0 1 N N N N N N -41.883 -30.835 1.432 5.117 0.802 -1.651 H11 A1D1P 20 A1D1P H10 H3 H 0 1 N N N N N N -48.598 -29.009 3.679 -2.667 2.565 0.218 H10 A1D1P 21 A1D1P H2 H4 H 0 1 N N N N N N -45.499 -31.792 1.448 3.830 -1.533 1.073 H2 A1D1P 22 A1D1P H1 H5 H 0 1 N N N N N N -44.902 -32.937 0.199 3.797 0.167 1.709 H1 A1D1P 23 A1D1P H3 H6 H 0 1 N N N N N N -43.744 -31.143 -0.838 3.298 -0.786 -1.206 H3 A1D1P 24 A1D1P H5 H7 H 0 1 N N N N N N -43.326 -28.888 0.249 2.258 1.441 0.632 H5 A1D1P 25 A1D1P H4 H8 H 0 1 N N N N N N -45.065 -29.281 0.033 2.119 1.576 -1.138 H4 A1D1P 26 A1D1P H7 H9 H 0 1 N N N N N N -43.347 -29.483 6.586 -2.286 -3.420 -0.281 H7 A1D1P 27 A1D1P H9 H10 H 0 1 N N N N N N -49.786 -28.597 5.998 -5.260 2.367 0.414 H9 A1D1P 28 A1D1P H6 H11 H 0 1 N N N N N N -43.555 -29.203 2.567 1.077 -0.928 -0.352 H6 A1D1P 29 A1D1P H8 H12 H 0 1 N N N N N N -47.942 -28.701 7.812 -5.856 -0.104 0.265 H8 A1D1P 30 # 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 A1D1P C3 C4 SING N N 1 A1D1P C3 C12 SING N N 2 A1D1P C3 C2 SING N N 3 A1D1P C4 N1 SING N N 4 A1D1P C12 C1 SING N N 5 A1D1P C2 C1 SING N N 6 A1D1P C1 O1 DOUB N N 7 A1D1P N1 C5 SING N N 8 A1D1P O2 C5 DOUB N N 9 A1D1P C5 C6 SING N N 10 A1D1P C6 N2 DOUB Y N 11 A1D1P C6 C11 SING Y N 12 A1D1P C10 C11 SING Y N 13 A1D1P C10 C9 DOUB Y N 14 A1D1P N2 C7 SING Y N 15 A1D1P C11 C8 DOUB Y N 16 A1D1P C9 N4 SING Y N 17 A1D1P C7 N3 DOUB Y N 18 A1D1P C8 N4 SING Y N 19 A1D1P C8 N3 SING Y N 20 A1D1P C12 H12 SING N N 21 A1D1P C12 H11 SING N N 22 A1D1P C10 H10 SING N N 23 A1D1P C2 H2 SING N N 24 A1D1P C2 H1 SING N N 25 A1D1P C3 H3 SING N N 26 A1D1P C4 H5 SING N N 27 A1D1P C4 H4 SING N N 28 A1D1P C7 H7 SING N N 29 A1D1P C9 H9 SING N N 30 A1D1P N1 H6 SING N N 31 A1D1P N4 H8 SING N N 32 # 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 A1D1P SMILES ACDLabs 14.52 "O=C1CC(C1)CNC(=O)c1ncnc2[NH]ccc12" A1D1P InChI InChI 1.06 "InChI=1S/C12H12N4O2/c17-8-3-7(4-8)5-14-12(18)10-9-1-2-13-11(9)16-6-15-10/h1-2,6-7H,3-5H2,(H,14,18)(H,13,15,16)" A1D1P InChIKey InChI 1.06 BLHULTADYDAGLQ-UHFFFAOYSA-N A1D1P SMILES_CANONICAL CACTVS 3.385 "O=C1CC(CNC(=O)c2ncnc3[nH]ccc23)C1" A1D1P SMILES CACTVS 3.385 "O=C1CC(CNC(=O)c2ncnc3[nH]ccc23)C1" A1D1P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)C(=O)NCC3CC(=O)C3" A1D1P SMILES "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)C(=O)NCC3CC(=O)C3" # 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 A1D1P "SYSTEMATIC NAME" ACDLabs 14.52 "N-[(3-oxocyclobutyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" A1D1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(3-oxidanylidenecyclobutyl)methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-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 A1D1P "Create component" 2026-09-01 RCSB A1D1P "Initial release" 2026-11-04 RCSB #