data_A1D2P # _chem_comp.id A1D2P _chem_comp.name "N-({3-[(propan-2-yl)amino]phenyl}methyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 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 309.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1D2P _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 15KQ _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 A1D2P C13 C1 C 0 1 Y N N N N N -46.657 -29.035 6.083 5.048 -1.060 -0.079 C13 A1D2P 1 A1D2P C17 C2 C 0 1 Y N N N N N -44.779 -33.088 -0.726 -2.663 0.637 0.557 C17 A1D2P 2 A1D2P C16 C3 C 0 1 Y N N N N N -46.939 -29.131 4.694 4.146 -0.015 0.235 C16 A1D2P 3 A1D2P C15 C4 C 0 1 Y N N N N N -48.345 -28.867 4.520 4.941 1.026 0.875 C15 A1D2P 4 A1D2P C11 C5 C 0 1 Y N N N N N -45.812 -29.439 3.878 2.793 -0.172 -0.101 C11 A1D2P 5 A1D2P C12 C6 C 0 1 Y N N N N N -44.490 -29.498 5.788 3.296 -2.248 -0.974 C12 A1D2P 6 A1D2P C1 C7 C 0 1 N N N N N N -43.280 -36.168 -3.663 -5.986 -2.210 -0.217 C1 A1D2P 7 A1D2P C10 C8 C 0 1 N N N N N N -45.937 -29.608 2.392 1.806 0.889 0.202 C10 A1D2P 8 A1D2P C14 C9 C 0 1 Y N N N N N -48.864 -28.632 5.770 6.210 0.581 0.914 C14 A1D2P 9 A1D2P C2 C10 C 0 1 N N N N N N -43.797 -34.932 -2.919 -6.096 -0.879 0.530 C2 A1D2P 10 A1D2P C3 C11 C 0 1 N N N N N N -44.452 -33.931 -3.889 -7.020 -1.048 1.738 C3 A1D2P 11 A1D2P C4 C12 C 0 1 Y N N N N N -45.292 -34.387 -0.963 -3.924 0.242 0.126 C4 A1D2P 12 A1D2P C5 C13 C 0 1 Y N N N N N -46.460 -34.787 -0.285 -4.342 0.551 -1.162 C5 A1D2P 13 A1D2P C6 C14 C 0 1 Y N N N N N -47.102 -33.911 0.611 -3.505 1.249 -2.010 C6 A1D2P 14 A1D2P C7 C15 C 0 1 Y N N N N N -46.583 -32.625 0.838 -2.251 1.640 -1.578 C7 A1D2P 15 A1D2P C8 C16 C 0 1 Y N N N N N -45.422 -32.200 0.170 -1.831 1.335 -0.297 C8 A1D2P 16 A1D2P C9 C17 C 0 1 N N N N N N -44.890 -30.796 0.448 -0.466 1.769 0.172 C9 A1D2P 17 A1D2P N1 N1 N 0 1 N N N N N N -44.697 -35.316 -1.839 -4.768 -0.464 0.986 N1 A1D2P 18 A1D2P N2 N2 N 0 1 N N N N N N -45.006 -30.419 1.853 0.510 0.719 -0.129 N2 A1D2P 19 A1D2P N3 N3 N 0 1 Y N N N N N -44.597 -29.626 4.461 2.420 -1.301 -0.701 N3 A1D2P 20 A1D2P N4 N4 N 0 1 Y N N N N N -45.447 -29.219 6.676 4.575 -2.145 -0.677 N4 A1D2P 21 A1D2P N5 N5 N 0 1 Y N N N N N -47.851 -28.731 6.704 6.286 -0.664 0.352 N5 A1D2P 22 A1D2P O1 O1 O 0 1 N N N N N N -46.843 -29.075 1.756 2.164 1.913 0.750 O1 A1D2P 23 A1D2P H19 H1 H 0 1 N N N N N N -43.883 -32.770 -1.237 -2.336 0.402 1.559 H19 A1D2P 24 A1D2P H18 H2 H 0 1 N N N N N N -48.887 -28.856 3.586 4.580 1.974 1.248 H18 A1D2P 25 A1D2P H15 H3 H 0 1 N N N N N N -43.499 -29.639 6.195 2.949 -3.147 -1.461 H15 A1D2P 26 A1D2P H2 H4 H 0 1 N N N N N N -42.819 -36.862 -2.945 -5.328 -2.090 -1.077 H2 A1D2P 27 A1D2P H3 H5 H 0 1 N N N N N N -44.118 -36.668 -4.170 -5.577 -2.969 0.451 H3 A1D2P 28 A1D2P H1 H6 H 0 1 N N N N N N -42.532 -35.861 -4.408 -6.975 -2.519 -0.556 H1 A1D2P 29 A1D2P H17 H7 H 0 1 N N N N N N -49.897 -28.406 5.987 7.045 1.125 1.330 H17 A1D2P 30 A1D2P H4 H8 H 0 1 N N N N N N -42.924 -34.430 -2.476 -6.505 -0.121 -0.137 H4 A1D2P 31 A1D2P H5 H9 H 0 1 N N N N N N -44.812 -33.057 -3.327 -6.611 -1.806 2.406 H5 A1D2P 32 A1D2P H7 H10 H 0 1 N N N N N N -43.712 -33.607 -4.636 -7.099 -0.100 2.270 H7 A1D2P 33 A1D2P H6 H11 H 0 1 N N N N N N -45.299 -34.414 -4.398 -8.009 -1.357 1.399 H6 A1D2P 34 A1D2P H9 H12 H 0 1 N N N N N N -46.866 -35.773 -0.454 -5.321 0.245 -1.500 H9 A1D2P 35 A1D2P H10 H13 H 0 1 N N N N N N -47.997 -34.229 1.126 -3.830 1.489 -3.011 H10 A1D2P 36 A1D2P H11 H14 H 0 1 N N N N N N -47.079 -31.960 1.529 -1.598 2.186 -2.243 H11 A1D2P 37 A1D2P H13 H15 H 0 1 N N N N N N -43.829 -30.758 0.160 -0.181 2.688 -0.341 H13 A1D2P 38 A1D2P H12 H16 H 0 1 N N N N N N -45.461 -30.077 -0.158 -0.490 1.946 1.247 H12 A1D2P 39 A1D2P H8 H17 H 0 1 N N N N N N -45.452 -35.807 -2.273 -4.474 -0.679 1.885 H8 A1D2P 40 A1D2P H14 H18 H 0 1 N N N N N N -44.326 -30.801 2.479 0.225 -0.098 -0.566 H14 A1D2P 41 A1D2P H16 H19 H 0 1 N N N N N N -47.966 -28.601 7.689 7.097 -1.189 0.270 H16 A1D2P 42 # 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 A1D2P C3 C2 SING N N 1 A1D2P C1 C2 SING N N 2 A1D2P C2 N1 SING N N 3 A1D2P N1 C4 SING N N 4 A1D2P C4 C17 DOUB Y N 5 A1D2P C4 C5 SING Y N 6 A1D2P C17 C8 SING Y N 7 A1D2P C5 C6 DOUB Y N 8 A1D2P C8 C9 SING N N 9 A1D2P C8 C7 DOUB Y N 10 A1D2P C9 N2 SING N N 11 A1D2P C6 C7 SING Y N 12 A1D2P O1 C10 DOUB N N 13 A1D2P N2 C10 SING N N 14 A1D2P C10 C11 SING N N 15 A1D2P C11 N3 DOUB Y N 16 A1D2P C11 C16 SING Y N 17 A1D2P N3 C12 SING Y N 18 A1D2P C15 C16 SING Y N 19 A1D2P C15 C14 DOUB Y N 20 A1D2P C16 C13 DOUB Y N 21 A1D2P C14 N5 SING Y N 22 A1D2P C12 N4 DOUB Y N 23 A1D2P C13 N4 SING Y N 24 A1D2P C13 N5 SING Y N 25 A1D2P C17 H19 SING N N 26 A1D2P C15 H18 SING N N 27 A1D2P C12 H15 SING N N 28 A1D2P C1 H2 SING N N 29 A1D2P C1 H3 SING N N 30 A1D2P C1 H1 SING N N 31 A1D2P C14 H17 SING N N 32 A1D2P C2 H4 SING N N 33 A1D2P C3 H5 SING N N 34 A1D2P C3 H7 SING N N 35 A1D2P C3 H6 SING N N 36 A1D2P C5 H9 SING N N 37 A1D2P C6 H10 SING N N 38 A1D2P C7 H11 SING N N 39 A1D2P C9 H13 SING N N 40 A1D2P C9 H12 SING N N 41 A1D2P N1 H8 SING N N 42 A1D2P N2 H14 SING N N 43 A1D2P N5 H16 SING N N 44 # 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 A1D2P SMILES ACDLabs 14.52 "CC(C)Nc1cccc(c1)CNC(=O)c1ncnc2[NH]ccc12" A1D2P InChI InChI 1.06 "InChI=1S/C17H19N5O/c1-11(2)22-13-5-3-4-12(8-13)9-19-17(23)15-14-6-7-18-16(14)21-10-20-15/h3-8,10-11,22H,9H2,1-2H3,(H,19,23)(H,18,20,21)" A1D2P InChIKey InChI 1.06 RUQAFGZSDXDQEY-UHFFFAOYSA-N A1D2P SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1" A1D2P SMILES CACTVS 3.385 "CC(C)Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1" A1D2P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2" A1D2P SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2" # 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 A1D2P "SYSTEMATIC NAME" ACDLabs 14.52 "N-({3-[(propan-2-yl)amino]phenyl}methyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" A1D2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[[3-(propan-2-ylamino)phenyl]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 A1D2P "Create component" 2026-09-01 RCSB A1D2P "Initial release" 2026-11-04 RCSB #