data_A1IKW
# 
_chem_comp.id                                    A1IKW 
_chem_comp.name                                  "3-[(1~{S})-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenyl-isochromen-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H20 F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_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                        493.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKW 
_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        9GG9 
_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 
A1IKW C2  C1  C 0 1 Y N N N N N -26.267 12.225 -20.144 -5.422 -0.940 -1.174 C2  A1IKW 1  
A1IKW C3  C2  C 0 1 Y N N N N N -25.096 12.913 -20.387 -4.204 -0.303 -1.022 C3  A1IKW 2  
A1IKW C4  C3  C 0 1 Y N N N N N -24.603 13.036 -21.695 -3.564 -0.309 0.216  C4  A1IKW 3  
A1IKW C5  C4  C 0 1 Y N N N N N -25.314 12.462 -22.762 -4.155 -0.960 1.298  C5  A1IKW 4  
A1IKW C6  C5  C 0 1 Y N N N N N -26.500 11.770 -22.497 -5.374 -1.596 1.138  C6  A1IKW 5  
A1IKW C8  C6  C 0 1 Y N N N N N -26.970 11.657 -21.192 -6.009 -1.581 -0.097 C8  A1IKW 6  
A1IKW N10 N1  N 0 1 Y N N N N N -23.248 15.011 -21.323 -1.206 -0.103 1.005  N10 A1IKW 7  
A1IKW C12 C7  C 0 1 Y N N N N N -21.229 14.639 -22.213 -0.573 1.933  0.271  C12 A1IKW 8  
A1IKW N13 N2  N 0 1 Y N N N N N -19.968 14.621 -22.675 -0.001 3.089  -0.065 N13 A1IKW 9  
A1IKW C16 C8  C 0 1 Y N N N N N -21.483 12.383 -23.135 -2.575 2.698  -0.847 C16 A1IKW 10 
A1IKW C18 C9  C 0 1 Y N N N N N -22.046 13.490 -22.435 -1.905 1.701  -0.120 C18 A1IKW 11 
A1IKW C19 C10 C 0 1 N N S N N N -21.587 16.891 -21.051 1.166  0.641  1.542  C19 A1IKW 12 
A1IKW C21 C11 C 0 1 N N N N N N -21.056 16.671 -19.641 1.824  -0.567 0.927  C21 A1IKW 13 
A1IKW C23 C12 C 0 1 N N N N N N -21.315 15.372 -17.719 1.456  -2.691 0.088  C23 A1IKW 14 
A1IKW C27 C13 C 0 1 Y N N N N N -18.622 16.321 -15.222 4.635  -3.896 -1.526 C27 A1IKW 15 
A1IKW C30 C14 C 0 1 Y N N N N N -19.477 17.052 -17.787 3.615  -1.597 -0.359 C30 A1IKW 16 
A1IKW C31 C15 C 0 1 N N N N N N -19.966 17.349 -19.152 2.997  -0.414 0.264  C31 A1IKW 17 
A1IKW C32 C16 C 0 1 Y N N N N N -19.247 18.345 -19.979 3.645  0.917  0.170  C32 A1IKW 18 
A1IKW C33 C17 C 0 1 Y N N N N N -18.052 18.019 -20.632 4.878  1.139  0.779  C33 A1IKW 19 
A1IKW C34 C18 C 0 1 Y N N N N N -17.411 18.967 -21.405 5.476  2.380  0.688  C34 A1IKW 20 
A1IKW C35 C19 C 0 1 Y N N N N N -17.952 20.240 -21.526 4.853  3.401  -0.006 C35 A1IKW 21 
A1IKW C36 C20 C 0 1 Y N N N N N -19.137 20.569 -20.877 3.628  3.186  -0.613 C36 A1IKW 22 
A1IKW C37 C21 C 0 1 Y N N N N N -19.788 19.626 -20.103 3.024  1.948  -0.534 C37 A1IKW 23 
A1IKW F1  F1  F 0 1 N N N N N N -26.727 12.110 -18.887 -6.042 -0.933 -2.374 F1  A1IKW 24 
A1IKW O7  O1  O 0 1 N N N N N N -27.236 11.197 -23.485 -5.952 -2.231 2.191  O7  A1IKW 25 
A1IKW C9  C22 C 0 1 Y N N N N N -23.344 13.812 -21.828 -2.258 0.373  0.382  C9  A1IKW 26 
A1IKW N11 N3  N 0 1 Y N N N N N -21.988 15.558 -21.538 -0.162 0.827  0.954  N11 A1IKW 27 
A1IKW C14 C23 C 0 1 Y N N N N N -19.488 13.561 -23.318 -0.667 3.994  -0.748 C14 A1IKW 28 
A1IKW N15 N4  N 0 1 Y N N N N N -20.211 12.467 -23.549 -1.918 3.818  -1.135 N15 A1IKW 29 
A1IKW N17 N5  N 0 1 N N N N N N -22.213 11.235 -23.390 -3.883 2.520  -1.254 N17 A1IKW 30 
A1IKW C20 C24 C 0 1 N N N N N N -22.774 17.856 -21.023 1.030  0.433  3.052  C20 A1IKW 31 
A1IKW O22 O2  O 0 1 N N N N N N -21.772 15.751 -18.942 1.233  -1.770 1.054  O22 A1IKW 32 
A1IKW O24 O3  O 0 1 N N N N N N -21.916 14.467 -17.170 0.570  -3.424 -0.311 O24 A1IKW 33 
A1IKW C25 C25 C 0 1 Y N N N N N -20.153 16.024 -17.069 2.821  -2.766 -0.458 C25 A1IKW 34 
A1IKW C26 C26 C 0 1 Y N N N N N -19.713 15.675 -15.787 3.343  -3.913 -1.044 C26 A1IKW 35 
A1IKW C28 C27 C 0 1 Y N N N N N -17.948 17.313 -15.927 5.414  -2.750 -1.430 C28 A1IKW 36 
A1IKW C29 C28 C 0 1 Y N N N N N -18.361 17.676 -17.200 4.915  -1.603 -0.849 C29 A1IKW 37 
A1IKW H1  H1  H 0 1 N N N N N N -24.556 13.360 -19.566 -3.749 0.200  -1.863 H1  A1IKW 38 
A1IKW H2  H2  H 0 1 N N N N N N -24.949 12.554 -23.774 -3.660 -0.971 2.258  H2  A1IKW 39 
A1IKW H3  H3  H 0 1 N N N N N N -27.888 11.123 -20.996 -6.960 -2.078 -0.219 H3  A1IKW 40 
A1IKW H4  H4  H 0 1 N N N N N N -20.790 17.306 -21.686 1.776  1.524  1.350  H4  A1IKW 41 
A1IKW H5  H5  H 0 1 N N N N N N -18.294 16.052 -14.229 5.047  -4.784 -1.983 H5  A1IKW 42 
A1IKW H6  H6  H 0 1 N N N N N N -17.633 17.029 -20.531 5.365  0.343  1.322  H6  A1IKW 43 
A1IKW H7  H7  H 0 1 N N N N N N -16.491 18.719 -21.914 6.432  2.553  1.160  H7  A1IKW 44 
A1IKW H8  H8  H 0 1 N N N N N N -17.448 20.981 -22.129 5.325  4.371  -0.075 H8  A1IKW 45 
A1IKW H9  H9  H 0 1 N N N N N N -19.549 21.562 -20.978 3.147  3.988  -1.153 H9  A1IKW 46 
A1IKW H10 H10 H 0 1 N N N N N N -20.709 19.879 -19.598 2.068  1.781  -1.008 H10 A1IKW 47 
A1IKW H11 H11 H 0 1 N N N N N N -28.000 10.777 -23.108 -6.537 -1.669 2.716  H11 A1IKW 48 
A1IKW H12 H12 H 0 1 N N N N N N -18.467 13.588 -23.668 -0.172 4.919  -1.002 H12 A1IKW 49 
A1IKW H13 H13 H 0 1 N N N N N N -21.643 10.580 -23.886 -4.425 1.824  -0.853 H13 A1IKW 50 
A1IKW H14 H14 H 0 1 N N N N N N -22.510 10.830 -22.525 -4.259 3.092  -1.942 H14 A1IKW 51 
A1IKW H15 H15 H 0 1 N N N N N N -22.440 18.838 -20.656 0.421  -0.449 3.244  H15 A1IKW 52 
A1IKW H16 H16 H 0 1 N N N N N N -23.183 17.964 -22.039 2.019  0.295  3.490  H16 A1IKW 53 
A1IKW H17 H17 H 0 1 N N N N N N -23.553 17.460 -20.355 0.555  1.307  3.498  H17 A1IKW 54 
A1IKW H18 H18 H 0 1 N N N N N N -20.224 14.900 -15.235 2.743  -4.808 -1.121 H18 A1IKW 55 
A1IKW H19 H19 H 0 1 N N N N N N -17.097 17.804 -15.479 6.424  -2.759 -1.812 H19 A1IKW 56 
A1IKW H20 H20 H 0 1 N N N N N N -17.824 18.440 -17.743 5.529  -0.717 -0.777 H20 A1IKW 57 
# 
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 
A1IKW N15 C14 DOUB Y N 1  
A1IKW N15 C16 SING Y N 2  
A1IKW O7  C6  SING N N 3  
A1IKW N17 C16 SING N N 4  
A1IKW C14 N13 SING Y N 5  
A1IKW C16 C18 DOUB Y N 6  
A1IKW C5  C6  DOUB Y N 7  
A1IKW C5  C4  SING Y N 8  
A1IKW N13 C12 DOUB Y N 9  
A1IKW C6  C8  SING Y N 10 
A1IKW C18 C12 SING Y N 11 
A1IKW C18 C9  SING Y N 12 
A1IKW C12 N11 SING Y N 13 
A1IKW C9  C4  SING N N 14 
A1IKW C9  N10 DOUB Y N 15 
A1IKW C4  C3  DOUB Y N 16 
A1IKW N11 N10 SING Y N 17 
A1IKW N11 C19 SING N N 18 
A1IKW C35 C34 DOUB Y N 19 
A1IKW C35 C36 SING Y N 20 
A1IKW C34 C33 SING Y N 21 
A1IKW C8  C2  DOUB Y N 22 
A1IKW C19 C20 SING N N 23 
A1IKW C19 C21 SING N N 24 
A1IKW C36 C37 DOUB Y N 25 
A1IKW C33 C32 DOUB Y N 26 
A1IKW C3  C2  SING Y N 27 
A1IKW C2  F1  SING N N 28 
A1IKW C37 C32 SING Y N 29 
A1IKW C32 C31 SING N N 30 
A1IKW C21 C31 DOUB N N 31 
A1IKW C21 O22 SING N N 32 
A1IKW C31 C30 SING N N 33 
A1IKW O22 C23 SING N N 34 
A1IKW C30 C29 DOUB Y N 35 
A1IKW C30 C25 SING Y N 36 
A1IKW C23 O24 DOUB N N 37 
A1IKW C23 C25 SING N N 38 
A1IKW C29 C28 SING Y N 39 
A1IKW C25 C26 DOUB Y N 40 
A1IKW C28 C27 DOUB Y N 41 
A1IKW C26 C27 SING Y N 42 
A1IKW C3  H1  SING N N 43 
A1IKW C5  H2  SING N N 44 
A1IKW C8  H3  SING N N 45 
A1IKW C19 H4  SING N N 46 
A1IKW C27 H5  SING N N 47 
A1IKW C33 H6  SING N N 48 
A1IKW C34 H7  SING N N 49 
A1IKW C35 H8  SING N N 50 
A1IKW C36 H9  SING N N 51 
A1IKW C37 H10 SING N N 52 
A1IKW O7  H11 SING N N 53 
A1IKW C14 H12 SING N N 54 
A1IKW N17 H13 SING N N 55 
A1IKW N17 H14 SING N N 56 
A1IKW C20 H15 SING N N 57 
A1IKW C20 H16 SING N N 58 
A1IKW C20 H17 SING N N 59 
A1IKW C26 H18 SING N N 60 
A1IKW C28 H19 SING N N 61 
A1IKW C29 H20 SING N N 62 
# 
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 
A1IKW InChI            InChI                1.06  "InChI=1S/C28H20FN5O3/c1-15(25-22(16-7-3-2-4-8-16)20-9-5-6-10-21(20)28(36)37-25)34-27-23(26(30)31-14-32-27)24(33-34)17-11-18(29)13-19(35)12-17/h2-15,35H,1H3,(H2,30,31,32)/t15-/m0/s1" 
A1IKW InChIKey         InChI                1.06  JHPVAFKJRDQHCS-HNNXBMFYSA-N                                                                                                                                                            
A1IKW SMILES_CANONICAL CACTVS               3.385 "C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(c5ccccc5)c6ccccc6C(=O)O4"                                                                                                                
A1IKW SMILES           CACTVS               3.385 "C[CH](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(c5ccccc5)c6ccccc6C(=O)O4"                                                                                                                 
A1IKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C1=C(c2ccccc2C(=O)O1)c3ccccc3)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N"                                                                                                             
A1IKW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C1=C(c2ccccc2C(=O)O1)c3ccccc3)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IKW 
_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-phenyl-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 
A1IKW "Create component" 2024-08-14 PDBE 
A1IKW "Initial release"  2024-12-18 RCSB 
# 
