data_A1IJ1
# 
_chem_comp.id                                    A1IJ1 
_chem_comp.name                                  "3-[(1S)-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H25 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-03 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        512.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJ1 
_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        9GDI 
_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 
A1IJ1 C2  C1  C 0 1 Y N N N N N 33.126 10.929 29.811 -5.745 -1.144 1.059  C2  A1IJ1 1  
A1IJ1 C3  C2  C 0 1 Y N N N N N 34.017 11.658 30.571 -4.468 -0.640 1.231  C3  A1IJ1 2  
A1IJ1 C4  C3  C 0 1 Y N N N N N 33.562 12.535 31.565 -3.799 -0.058 0.156  C4  A1IJ1 3  
A1IJ1 C5  C4  C 0 1 Y N N N N N 32.193 12.688 31.786 -4.419 0.013  -1.090 C5  A1IJ1 4  
A1IJ1 C6  C5  C 0 1 Y N N N N N 31.295 11.939 31.019 -5.697 -0.495 -1.254 C6  A1IJ1 5  
A1IJ1 C8  C6  C 0 1 Y N N N N N 31.766 11.061 30.044 -6.359 -1.072 -0.179 C8  A1IJ1 6  
A1IJ1 N10 N1  N 0 1 Y N N N N N 35.618 12.604 32.866 -1.442 -0.099 0.974  N10 A1IJ1 7  
A1IJ1 C12 C7  C 0 1 Y N N N N N 36.063 14.753 33.296 -0.590 1.857  0.246  C12 A1IJ1 8  
A1IJ1 N13 N2  N 0 1 Y N N N N N 36.523 15.948 33.651 0.105  2.946  -0.085 N13 A1IJ1 9  
A1IJ1 C16 C8  C 0 1 Y N N N N N 34.187 15.864 32.213 -2.486 2.826  -0.898 C16 A1IJ1 10 
A1IJ1 C18 C9  C 0 1 Y N N N N N 34.854 14.668 32.548 -1.934 1.766  -0.161 C18 A1IJ1 11 
A1IJ1 C19 C10 C 0 1 N N S N N N 37.729 13.090 34.169 0.988  0.393  1.540  C19 A1IJ1 12 
A1IJ1 C21 C11 C 0 1 N N N N N N 38.729 12.919 33.038 1.523  -0.879 0.934  C21 A1IJ1 13 
A1IJ1 C23 C12 C 0 1 N N N N N N 38.999 11.883 30.888 0.950  -2.957 0.096  C23 A1IJ1 14 
A1IJ1 C27 C13 C 0 1 Y N N N N N 42.456 12.696 29.606 4.012  -4.500 -1.456 C27 A1IJ1 15 
A1IJ1 C30 C14 C 0 1 Y N N N N N 40.878 13.198 31.870 3.213  -2.096 -0.329 C30 A1IJ1 16 
A1IJ1 C31 C15 C 0 1 N N N N N N 40.002 13.431 33.055 2.716  -0.852 0.285  C31 A1IJ1 17 
A1IJ1 C32 C16 C 0 1 N N N N N N 40.550 14.186 34.205 3.498  0.398  0.197  C32 A1IJ1 18 
A1IJ1 C33 C17 C 0 1 N N N N N N 41.320 13.547 35.068 3.898  0.973  1.312  C33 A1IJ1 19 
A1IJ1 C34 C18 C 0 1 N N N N N N 41.937 14.241 36.254 4.691  2.247  1.337  C34 A1IJ1 20 
A1IJ1 C36 C19 C 0 1 N N N N N N 42.580 16.409 37.168 5.952  3.811  -0.015 C36 A1IJ1 21 
A1IJ1 C37 C20 C 0 1 N N N N N N 40.664 16.223 35.685 4.248  2.419  -1.030 C37 A1IJ1 22 
A1IJ1 C38 C21 C 0 1 N N N N N N 40.251 15.659 34.317 3.811  0.958  -1.162 C38 A1IJ1 23 
A1IJ1 F1  F1  F 0 1 N N N N N N 33.592 10.081 28.860 -6.391 -1.713 2.101  F1  A1IJ1 24 
A1IJ1 O7  O1  O 0 1 N N N N N N 29.954 12.055 31.209 -6.304 -0.426 -2.468 O7  A1IJ1 25 
A1IJ1 C9  C22 C 0 1 Y N N N N N 34.622 13.242 32.313 -2.431 0.484  0.338  C9  A1IJ1 26 
A1IJ1 N11 N3  N 0 1 Y N N N N N 36.502 13.488 33.487 -0.306 0.716  0.935  N11 A1IJ1 27 
A1IJ1 C14 C23 C 0 1 Y N N N N N 35.860 17.041 33.311 -0.454 3.914  -0.777 C14 A1IJ1 28 
A1IJ1 N15 N4  N 0 1 Y N N N N N 34.723 17.021 32.611 -1.712 3.870  -1.179 N15 A1IJ1 29 
A1IJ1 N17 N5  N 0 1 N N N N N N 33.015 15.830 31.495 -3.801 2.786  -1.321 N17 A1IJ1 30 
A1IJ1 C20 C24 C 0 1 N N N N N N 37.509 11.769 34.913 0.813  0.205  3.049  C20 A1IJ1 31 
A1IJ1 O22 O2  O 0 1 N N N N N N 38.260 12.227 31.970 0.808  -2.013 1.055  O22 A1IJ1 32 
A1IJ1 O24 O3  O 0 1 N N N N N N 38.517 11.155 30.032 -0.001 -3.594 -0.316 O24 A1IJ1 33 
A1IJ1 C25 C25 C 0 1 Y N N N N N 40.374 12.418 30.782 2.309  -3.179 -0.425 C25 A1IJ1 34 
A1IJ1 C26 C26 C 0 1 Y N N N N N 41.176 12.185 29.660 2.717  -4.379 -0.996 C26 A1IJ1 35 
A1IJ1 C28 C27 C 0 1 Y N N N N N 42.950 13.460 30.650 4.898  -3.440 -1.363 C28 A1IJ1 36 
A1IJ1 C29 C28 C 0 1 Y N N N N N 42.180 13.712 31.771 4.513  -2.242 -0.797 C29 A1IJ1 37 
A1IJ1 N35 N6  N 0 1 N N N N N N 42.002 15.697 36.022 5.279  2.506  0.016  N35 A1IJ1 38 
A1IJ1 H1  H1  H 0 1 N N N N N N 35.078 11.552 30.398 -3.991 -0.696 2.199  H1  A1IJ1 39 
A1IJ1 H2  H2  H 0 1 N N N N N N 31.832 13.374 32.538 -3.904 0.463  -1.926 H2  A1IJ1 40 
A1IJ1 H3  H3  H 0 1 N N N N N N 31.065 10.478 29.465 -7.355 -1.468 -0.310 H3  A1IJ1 41 
A1IJ1 H4  H4  H 0 1 N N N N N N 38.069 13.869 34.868 1.689  1.206  1.355  H4  A1IJ1 42 
A1IJ1 H5  H5  H 0 1 N N N N N N 43.077 12.499 28.744 4.335  -5.430 -1.900 H5  A1IJ1 43 
A1IJ1 H6  H6  H 0 1 N N N N N N 41.513 12.495 34.918 3.642  0.506  2.252  H6  A1IJ1 44 
A1IJ1 H7  H7  H 0 1 N N N N N N 41.327 14.043 37.147 4.036  3.075  1.609  H7  A1IJ1 45 
A1IJ1 H8  H8  H 0 1 N N N N N N 42.954 13.853 36.412 5.489  2.161  2.074  H8  A1IJ1 46 
A1IJ1 H9  H9  H 0 1 N N N N N N 43.574 15.995 37.394 5.219  4.602  0.150  H9  A1IJ1 47 
A1IJ1 H10 H10 H 0 1 N N N N N N 42.674 17.478 36.926 6.709  3.849  0.768  H10 A1IJ1 48 
A1IJ1 H11 H11 H 0 1 N N N N N N 41.925 16.288 38.043 6.426  3.952  -0.986 H11 A1IJ1 49 
A1IJ1 H12 H12 H 0 1 N N N N N N 40.698 17.322 35.639 4.658  2.768  -1.978 H12 A1IJ1 50 
A1IJ1 H13 H13 H 0 1 N N N N N N 39.938 15.910 36.450 3.392  3.035  -0.753 H13 A1IJ1 51 
A1IJ1 H14 H14 H 0 1 N N N N N N 40.802 16.195 33.530 4.614  0.379  -1.617 H14 A1IJ1 52 
A1IJ1 H15 H15 H 0 1 N N N N N N 39.171 15.814 34.179 2.922  0.901  -1.791 H15 A1IJ1 53 
A1IJ1 H16 H16 H 0 1 N N N N N N 29.785 12.685 31.900 -6.140 -1.194 -3.033 H16 A1IJ1 54 
A1IJ1 H17 H17 H 0 1 N N N N N N 36.258 17.998 33.615 0.139  4.781  -1.027 H17 A1IJ1 55 
A1IJ1 H18 H18 H 0 1 N N N N N N 32.685 16.763 31.350 -4.418 2.151  -0.925 H18 A1IJ1 56 
A1IJ1 H19 H19 H 0 1 N N N N N N 33.179 15.394 30.610 -4.107 3.393  -2.013 H19 A1IJ1 57 
A1IJ1 H20 H20 H 0 1 N N N N N N 36.782 11.921 35.725 0.112  -0.609 3.234  H20 A1IJ1 58 
A1IJ1 H21 H21 H 0 1 N N N N N N 37.123 11.014 34.213 1.776  -0.036 3.499  H21 A1IJ1 59 
A1IJ1 H22 H22 H 0 1 N N N N N N 38.464 11.423 35.336 0.426  1.125  3.487  H22 A1IJ1 60 
A1IJ1 H23 H23 H 0 1 N N N N N N 40.792 11.604 28.834 2.028  -5.206 -1.079 H23 A1IJ1 61 
A1IJ1 H24 H24 H 0 1 N N N N N N 43.950 13.864 30.588 5.908  -3.555 -1.728 H24 A1IJ1 62 
A1IJ1 H25 H25 H 0 1 N N N N N N 42.584 14.309 32.576 5.211  -1.421 -0.731 H25 A1IJ1 63 
# 
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 
A1IJ1 F1  C2  SING N N 1  
A1IJ1 C27 C26 DOUB Y N 2  
A1IJ1 C27 C28 SING Y N 3  
A1IJ1 C26 C25 SING Y N 4  
A1IJ1 C2  C8  DOUB Y N 5  
A1IJ1 C2  C3  SING Y N 6  
A1IJ1 O24 C23 DOUB N N 7  
A1IJ1 C8  C6  SING Y N 8  
A1IJ1 C3  C4  DOUB Y N 9  
A1IJ1 C28 C29 DOUB Y N 10 
A1IJ1 C25 C23 SING N N 11 
A1IJ1 C25 C30 DOUB Y N 12 
A1IJ1 C23 O22 SING N N 13 
A1IJ1 C6  O7  SING N N 14 
A1IJ1 C6  C5  DOUB Y N 15 
A1IJ1 N17 C16 SING N N 16 
A1IJ1 C4  C5  SING Y N 17 
A1IJ1 C4  C9  SING N N 18 
A1IJ1 C29 C30 SING Y N 19 
A1IJ1 C30 C31 SING N N 20 
A1IJ1 O22 C21 SING N N 21 
A1IJ1 C16 C18 SING Y N 22 
A1IJ1 C16 N15 DOUB Y N 23 
A1IJ1 C9  C18 SING Y N 24 
A1IJ1 C9  N10 DOUB Y N 25 
A1IJ1 C18 C12 DOUB Y N 26 
A1IJ1 N15 C14 SING Y N 27 
A1IJ1 N10 N11 SING Y N 28 
A1IJ1 C21 C31 DOUB N N 29 
A1IJ1 C21 C19 SING N N 30 
A1IJ1 C31 C32 SING N N 31 
A1IJ1 C12 N11 SING Y N 32 
A1IJ1 C12 N13 SING Y N 33 
A1IJ1 C14 N13 DOUB Y N 34 
A1IJ1 N11 C19 SING N N 35 
A1IJ1 C19 C20 SING N N 36 
A1IJ1 C32 C38 SING N N 37 
A1IJ1 C32 C33 DOUB N N 38 
A1IJ1 C38 C37 SING N N 39 
A1IJ1 C33 C34 SING N N 40 
A1IJ1 C37 N35 SING N N 41 
A1IJ1 N35 C34 SING N N 42 
A1IJ1 N35 C36 SING N N 43 
A1IJ1 C3  H1  SING N N 44 
A1IJ1 C5  H2  SING N N 45 
A1IJ1 C8  H3  SING N N 46 
A1IJ1 C19 H4  SING N N 47 
A1IJ1 C27 H5  SING N N 48 
A1IJ1 C33 H6  SING N N 49 
A1IJ1 C34 H7  SING N N 50 
A1IJ1 C34 H8  SING N N 51 
A1IJ1 C36 H9  SING N N 52 
A1IJ1 C36 H10 SING N N 53 
A1IJ1 C36 H11 SING N N 54 
A1IJ1 C37 H12 SING N N 55 
A1IJ1 C37 H13 SING N N 56 
A1IJ1 C38 H14 SING N N 57 
A1IJ1 C38 H15 SING N N 58 
A1IJ1 O7  H16 SING N N 59 
A1IJ1 C14 H17 SING N N 60 
A1IJ1 N17 H18 SING N N 61 
A1IJ1 N17 H19 SING N N 62 
A1IJ1 C20 H20 SING N N 63 
A1IJ1 C20 H21 SING N N 64 
A1IJ1 C20 H22 SING N N 65 
A1IJ1 C26 H23 SING N N 66 
A1IJ1 C28 H24 SING N N 67 
A1IJ1 C29 H25 SING N N 68 
# 
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 
A1IJ1 InChI            InChI                1.06  "InChI=1S/C28H25FN6O3/c1-15(25-22(16-7-9-34(2)10-8-16)20-5-3-4-6-21(20)28(37)38-25)35-27-23(26(30)31-14-32-27)24(33-35)17-11-18(29)13-19(36)12-17/h3-7,11-15,36H,8-10H2,1-2H3,(H2,30,31,32)/t15-/m0/s1" 
A1IJ1 InChIKey         InChI                1.06  QKJLXHNKHNDHAP-HNNXBMFYSA-N                                                                                                                                                                             
A1IJ1 SMILES_CANONICAL CACTVS               3.385 "C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4"                                                                                                                             
A1IJ1 SMILES           CACTVS               3.385 "C[CH](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4"                                                                                                                              
A1IJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N"                                                                                                                          
A1IJ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IJ1 
_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        "3-[(1~{S})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)isochromen-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJ1 "Create component" 2024-08-06 PDBE 
A1IJ1 "Initial release"  2024-12-18 RCSB 
# 
