data_A1DVA # _chem_comp.id A1DVA _chem_comp.name "N-[(3-fluoropyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-08-21 _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 271.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1DVA _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 15HC _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 A1DVA C13 C1 C 0 1 Y N N N N N -46.938 -29.167 4.916 -3.050 0.239 0.053 C13 A1DVA 1 A1DVA C11 C2 C 0 1 Y N N N N N -48.827 -28.634 6.040 -5.022 1.329 0.090 C11 A1DVA 2 A1DVA C12 C3 C 0 1 Y N N N N N -48.347 -28.886 4.779 -3.695 1.542 0.165 C12 A1DVA 3 A1DVA C1 C4 C 0 1 N N N N N N -46.008 -29.666 2.584 -0.593 0.721 0.207 C1 A1DVA 4 A1DVA C10 C5 C 0 1 Y N N N N N -46.615 -29.062 6.298 -4.095 -0.706 -0.089 C10 A1DVA 5 A1DVA C2 C6 C 0 1 N N N N N N -45.175 -30.930 0.601 1.793 1.192 0.357 C2 A1DVA 6 A1DVA C3 C7 C 0 1 Y N N N N N -45.601 -32.363 0.316 3.091 0.427 0.334 C3 A1DVA 7 A1DVA C4 C8 C 0 1 Y N N N N N -45.214 -34.291 -0.916 4.740 -0.691 1.492 C4 A1DVA 8 A1DVA C5 C9 C 0 1 Y N N N N N -46.274 -34.974 -0.290 5.433 -0.959 0.327 C5 A1DVA 9 A1DVA C6 C10 C 0 1 Y N N N N N -47.022 -34.291 0.690 4.927 -0.504 -0.881 C6 A1DVA 10 A1DVA C7 C11 C 0 1 Y N N N N N -46.681 -32.962 1.003 3.731 0.202 -0.872 C7 A1DVA 11 A1DVA C8 C12 C 0 1 Y N N N N N -45.841 -29.503 4.070 -1.725 -0.222 0.061 C8 A1DVA 12 A1DVA C9 C13 C 0 1 Y N N N N N -44.465 -29.555 5.951 -2.517 -2.374 -0.193 C9 A1DVA 13 A1DVA F1 F1 F 0 1 N N N N N N -47.385 -32.283 1.940 3.201 0.663 -2.026 F1 A1DVA 14 A1DVA N1 N1 N 0 1 N N N N N N -45.201 -30.582 2.018 0.673 0.259 0.213 N1 A1DVA 15 A1DVA N2 N2 N 0 1 Y N N N N N -44.879 -33.017 -0.624 3.606 -0.017 1.464 N2 A1DVA 16 A1DVA N3 N3 N 0 1 Y N N N N N -44.616 -29.691 4.629 -1.513 -1.531 -0.064 N3 A1DVA 17 A1DVA N4 N4 N 0 1 Y N N N N N -45.390 -29.252 6.864 -3.777 -1.987 -0.212 N4 A1DVA 18 A1DVA N5 N5 N 0 1 Y N N N N N -47.785 -28.735 6.945 -5.273 -0.008 -0.062 N5 A1DVA 19 A1DVA O1 O1 O 0 1 N N N N N N -46.839 -29.011 1.955 -0.805 1.913 0.320 O1 A1DVA 20 A1DVA H9 H1 H 0 1 N N N N N N -49.851 -28.396 6.286 -5.777 2.099 0.142 H9 A1DVA 21 A1DVA H10 H2 H 0 1 N N N N N N -48.915 -28.876 3.860 -3.203 2.495 0.286 H10 A1DVA 22 A1DVA H2 H3 H 0 1 N N N N N N -44.149 -30.792 0.228 1.702 1.725 1.304 H2 A1DVA 23 A1DVA H3 H4 H 0 1 N N N N N N -45.855 -30.252 0.064 1.778 1.907 -0.465 H3 A1DVA 24 A1DVA H4 H5 H 0 1 N N N N N N -44.640 -34.813 -1.668 5.130 -1.038 2.437 H4 A1DVA 25 A1DVA H5 H6 H 0 1 N N N N N N -46.508 -35.995 -0.554 6.361 -1.511 0.357 H5 A1DVA 26 A1DVA H6 H7 H 0 1 N N N N N N -47.844 -34.780 1.193 5.448 -0.699 -1.807 H6 A1DVA 27 A1DVA H7 H8 H 0 1 N N N N N N -43.465 -29.711 6.328 -2.299 -3.426 -0.297 H7 A1DVA 28 A1DVA H1 H9 H 0 1 N N N N N N -44.565 -31.065 2.620 0.842 -0.692 0.123 H1 A1DVA 29 A1DVA H8 H10 H 0 1 N N N N N N -47.870 -28.591 7.931 -6.155 -0.403 -0.139 H8 A1DVA 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 A1DVA C4 N2 DOUB Y N 1 A1DVA C4 C5 SING Y N 2 A1DVA N2 C3 SING Y N 3 A1DVA C5 C6 DOUB Y N 4 A1DVA C3 C2 SING N N 5 A1DVA C3 C7 DOUB Y N 6 A1DVA C2 N1 SING N N 7 A1DVA C6 C7 SING Y N 8 A1DVA C7 F1 SING N N 9 A1DVA O1 C1 DOUB N N 10 A1DVA N1 C1 SING N N 11 A1DVA C1 C8 SING N N 12 A1DVA C8 N3 DOUB Y N 13 A1DVA C8 C13 SING Y N 14 A1DVA N3 C9 SING Y N 15 A1DVA C12 C13 SING Y N 16 A1DVA C12 C11 DOUB Y N 17 A1DVA C13 C10 DOUB Y N 18 A1DVA C9 N4 DOUB Y N 19 A1DVA C11 N5 SING Y N 20 A1DVA C10 N4 SING Y N 21 A1DVA C10 N5 SING Y N 22 A1DVA C11 H9 SING N N 23 A1DVA C12 H10 SING N N 24 A1DVA C2 H2 SING N N 25 A1DVA C2 H3 SING N N 26 A1DVA C4 H4 SING N N 27 A1DVA C5 H5 SING N N 28 A1DVA C6 H6 SING N N 29 A1DVA C9 H7 SING N N 30 A1DVA N1 H1 SING N N 31 A1DVA N5 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 A1DVA SMILES ACDLabs 14.52 "Fc1cccnc1CNC(=O)c1ncnc2[NH]ccc12" A1DVA InChI InChI 1.06 "InChI=1S/C13H10FN5O/c14-9-2-1-4-15-10(9)6-17-13(20)11-8-3-5-16-12(8)19-7-18-11/h1-5,7H,6H2,(H,17,20)(H,16,18,19)" A1DVA InChIKey InChI 1.06 ONDQLFOLKDQSGG-UHFFFAOYSA-N A1DVA SMILES_CANONICAL CACTVS 3.385 "Fc1cccnc1CNC(=O)c2ncnc3[nH]ccc23" A1DVA SMILES CACTVS 3.385 "Fc1cccnc1CNC(=O)c2ncnc3[nH]ccc23" A1DVA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)CNC(=O)c2c3cc[nH]c3ncn2)F" A1DVA SMILES "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)CNC(=O)c2c3cc[nH]c3ncn2)F" # 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 A1DVA "SYSTEMATIC NAME" ACDLabs 14.52 "N-[(3-fluoropyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" A1DVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(3-fluoranylpyridin-2-yl)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 A1DVA "Create component" 2026-08-21 RCSB A1DVA "Initial release" 2026-11-04 RCSB #