data_A1IR0
# 
_chem_comp.id                                    A1IR0 
_chem_comp.name                                  "2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-16 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        277.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR0 
_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        9H37 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IR0 N1  N1  N 0 1 N N N N N N -18.163 8.265 18.175 1.986  3.719  -0.064 N1  A1IR0 1  
A1IR0 C1  C1  C 0 1 Y N N N N N -19.153 7.366 18.103 1.477  2.433  -0.040 C1  A1IR0 2  
A1IR0 N2  N2  N 0 1 Y N N N N N -18.927 6.126 18.564 2.288  1.383  -0.001 N2  A1IR0 3  
A1IR0 C2  C2  C 0 1 Y N N N N N -19.905 5.199 18.538 1.801  0.143  0.022  C2  A1IR0 4  
A1IR0 C3  C3  C 0 1 Y N N N N N -19.593 3.859 19.032 2.745  -0.989 0.065  C3  A1IR0 5  
A1IR0 C4  C4  C 0 1 Y N N N N N -20.349 2.772 19.312 4.103  -0.898 0.084  C4  A1IR0 6  
A1IR0 C5  C5  C 0 1 Y N N N N N -19.463 1.743 19.726 4.598  -2.215 0.125  C5  A1IR0 7  
A1IR0 C6  C6  C 0 1 Y N N N N N -18.205 2.277 19.663 3.530  -3.038 0.130  C6  A1IR0 8  
A1IR0 O1  O1  O 0 1 Y N N N N N -18.269 3.575 19.244 2.413  -2.295 0.099  O1  A1IR0 9  
A1IR0 N3  N3  N 0 1 Y N N N N N -21.133 5.414 18.033 0.500  -0.110 0.009  N3  A1IR0 10 
A1IR0 C7  C7  C 0 1 Y N N N N N -21.351 6.646 17.530 -0.384 0.883  -0.030 C7  A1IR0 11 
A1IR0 C8  C8  C 0 1 Y N N N N N -20.409 7.677 17.539 0.090  2.209  -0.050 C8  A1IR0 12 
A1IR0 C9  C9  C 0 1 Y N N N N N -21.012 8.815 16.912 -1.094 3.066  -0.083 C9  A1IR0 13 
A1IR0 C10 C10 C 0 1 Y N N N N N -22.281 8.481 16.590 -2.164 2.254  -0.076 C10 A1IR0 14 
A1IR0 N4  N4  N 0 1 Y N N N N N -22.522 7.158 16.970 -1.754 0.943  -0.052 N4  A1IR0 15 
A1IR0 C11 C11 C 0 1 Y N N N N N -23.798 6.516 16.887 -2.606 -0.164 -0.038 C11 A1IR0 16 
A1IR0 C12 C12 C 0 1 Y N N N N N -24.233 5.721 17.933 -3.665 -0.240 0.865  C12 A1IR0 17 
A1IR0 C13 C13 C 0 1 Y N N N N N -25.501 5.177 17.860 -4.483 -1.350 0.847  C13 A1IR0 18 
A1IR0 N5  N5  N 0 1 Y N N N N N -26.354 5.418 16.852 -4.273 -2.332 -0.010 N5  A1IR0 19 
A1IR0 C14 C14 C 0 1 Y N N N N N -25.922 6.239 15.887 -3.281 -2.297 -0.880 C14 A1IR0 20 
A1IR0 C15 C15 C 0 1 Y N N N N N -24.677 6.838 15.871 -2.422 -1.219 -0.930 C15 A1IR0 21 
A1IR0 H1  H1  H 0 1 N N N N N N -17.357 7.842 18.589 2.945  3.862  -0.052 H1  A1IR0 22 
A1IR0 H2  H2  H 0 1 N N N N N N -17.936 8.585 17.255 1.384  4.479  -0.096 H2  A1IR0 23 
A1IR0 H3  H3  H 0 1 N N N N N N -21.424 2.701 19.235 4.688  0.010  0.070  H3  A1IR0 24 
A1IR0 H4  H4  H 0 1 N N N N N N -19.728 0.741 20.029 5.636  -2.510 0.149  H4  A1IR0 25 
A1IR0 H5  H5  H 0 1 N N N N N N -17.295 1.749 19.909 3.567  -4.117 0.157  H5  A1IR0 26 
A1IR0 H6  H6  H 0 1 N N N N N N -20.538 9.768 16.730 -1.106 4.146  -0.108 H6  A1IR0 27 
A1IR0 H7  H7  H 0 1 N N N N N N -22.997 9.134 16.114 -3.193 2.582  -0.095 H7  A1IR0 28 
A1IR0 H8  H8  H 0 1 N N N N N N -23.597 5.531 18.785 -3.842 0.560  1.569  H8  A1IR0 29 
A1IR0 H9  H9  H 0 1 N N N N N N -25.823 4.523 18.657 -5.306 -1.417 1.543  H9  A1IR0 30 
A1IR0 H10 H10 H 0 1 N N N N N N -26.592 6.447 15.066 -3.143 -3.121 -1.564 H10 A1IR0 31 
A1IR0 H11 H11 H 0 1 N N N N N N -24.401 7.533 15.092 -1.615 -1.195 -1.647 H11 A1IR0 32 
# 
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 
A1IR0 N1  C1  SING N N 1  
A1IR0 C1  N2  DOUB Y N 2  
A1IR0 N2  C2  SING Y N 3  
A1IR0 C2  C3  SING N N 4  
A1IR0 C3  C4  DOUB Y N 5  
A1IR0 C4  C5  SING Y N 6  
A1IR0 C5  C6  DOUB Y N 7  
A1IR0 C6  O1  SING Y N 8  
A1IR0 C2  N3  DOUB Y N 9  
A1IR0 N3  C7  SING Y N 10 
A1IR0 C7  C8  DOUB Y N 11 
A1IR0 C8  C9  SING Y N 12 
A1IR0 C9  C10 DOUB Y N 13 
A1IR0 C10 N4  SING Y N 14 
A1IR0 N4  C11 SING N N 15 
A1IR0 C11 C12 DOUB Y N 16 
A1IR0 C12 C13 SING Y N 17 
A1IR0 C13 N5  DOUB Y N 18 
A1IR0 N5  C14 SING Y N 19 
A1IR0 C14 C15 DOUB Y N 20 
A1IR0 C3  O1  SING Y N 21 
A1IR0 C1  C8  SING Y N 22 
A1IR0 C7  N4  SING Y N 23 
A1IR0 C11 C15 SING Y N 24 
A1IR0 N1  H1  SING N N 25 
A1IR0 N1  H2  SING N N 26 
A1IR0 C4  H3  SING N N 27 
A1IR0 C5  H4  SING N N 28 
A1IR0 C6  H5  SING N N 29 
A1IR0 C9  H6  SING N N 30 
A1IR0 C10 H7  SING N N 31 
A1IR0 C12 H8  SING N N 32 
A1IR0 C13 H9  SING N N 33 
A1IR0 C14 H10 SING N N 34 
A1IR0 C15 H11 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 
A1IR0 InChI            InChI                1.06  "InChI=1S/C15H11N5O/c16-13-11-5-8-20(10-3-6-17-7-4-10)15(11)19-14(18-13)12-2-1-9-21-12/h1-9H,(H2,16,18,19)" 
A1IR0 InChIKey         InChI                1.06  WXVIBIODIRHTBI-UHFFFAOYSA-N                                                                                 
A1IR0 SMILES_CANONICAL CACTVS               3.385 "Nc1nc(nc2n(ccc12)c3ccncc3)c4occc4"                                                                         
A1IR0 SMILES           CACTVS               3.385 "Nc1nc(nc2n(ccc12)c3ccncc3)c4occc4"                                                                         
A1IR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)c2nc(c3ccn(c3n2)c4ccncc4)N"                                                                       
A1IR0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)c2nc(c3ccn(c3n2)c4ccncc4)N"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IR0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IR0 "Create component" 2024-10-16 PDBE 
A1IR0 "Initial release"  2025-06-18 RCSB 
# 
