data_A1EBC
# 
_chem_comp.id                                    A1EBC 
_chem_comp.name                                  "[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 F2 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-02 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        525.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBC 
_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        9JCU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EBC C4  C1  C 0 1 Y N N N N N 168.398 32.291 5.301  2.513  4.257  -0.053 C4  A1EBC 1  
A1EBC C5  C2  C 0 1 Y N N N N N 167.434 33.050 4.777  3.747  3.591  -0.139 C5  A1EBC 2  
A1EBC C6  C3  C 0 1 Y N N N N N 166.200 32.574 4.616  3.741  2.192  -0.160 C6  A1EBC 3  
A1EBC N1  N1  N 0 1 Y N N N N N 165.932 31.310 4.998  2.576  1.556  -0.099 N1  A1EBC 4  
A1EBC N3  N2  N 0 1 Y N N N N N 168.138 31.027 5.669  1.388  3.547  0.005  N3  A1EBC 5  
A1EBC C2  C4  C 0 1 Y N N N N N 166.900 30.532 5.521  1.430  2.224  -0.018 C2  A1EBC 6  
A1EBC CAA C5  C 0 1 Y N N N N N 163.337 34.327 3.233  4.004  -0.547 0.681  CAA A1EBC 7  
A1EBC CAB C6  C 0 1 Y N N N N N 161.983 34.228 2.924  3.991  -1.923 0.772  CAB A1EBC 8  
A1EBC CAC C7  C 0 1 Y N N N N N 161.294 33.047 3.173  4.899  -2.678 0.032  CAC A1EBC 9  
A1EBC CAD C8  C 0 1 Y N N N N N 161.968 31.977 3.752  5.818  -2.040 -0.799 CAD A1EBC 10 
A1EBC CAE C9  C 0 1 Y N N N N N 163.325 32.086 4.055  5.828  -0.664 -0.888 CAE A1EBC 11 
A1EBC CAF C10 C 0 1 Y N N N N N 164.034 33.262 3.800  4.918  0.087  -0.153 CAF A1EBC 12 
A1EBC CAN C11 C 0 1 Y N N N N N 166.624 29.221 5.915  0.160  1.463  0.048  CAN A1EBC 13 
A1EBC CAO C12 C 0 1 Y N N N N N 167.622 28.379 6.403  -1.049 2.143  0.133  CAO A1EBC 14 
A1EBC CAP C13 C 0 1 Y N N N N N 167.332 27.135 6.809  -2.239 1.428  0.189  CAP A1EBC 15 
A1EBC CAQ C14 C 0 1 Y N N N N N 166.076 26.679 6.797  -2.206 0.019  0.159  CAQ A1EBC 16 
A1EBC CAR C15 C 0 1 Y N N N N N 165.080 27.455 6.366  -0.976 -0.649 0.074  CAR A1EBC 17 
A1EBC CAS C16 C 0 1 Y N N N N N 165.318 28.752 5.920  0.184  0.063  0.019  CAS A1EBC 18 
A1EBC CAU C17 C 0 1 Y N N N N N 167.332 25.103 7.581  -4.345 0.672  0.297  CAU A1EBC 19 
A1EBC CAV C18 C 0 1 N N N N N N 167.739 23.914 8.071  -5.814 0.654  0.382  CAV A1EBC 20 
A1EBC CAY C19 C 0 1 Y N N N N N 166.080 25.425 7.262  -3.547 -0.426 0.229  CAY A1EBC 21 
A1EBC CAZ C20 C 0 1 Y N N N N N 159.993 32.955 2.888  4.887  -4.159 0.129  CAZ A1EBC 22 
A1EBC CBA C21 C 0 1 Y N N N N N 159.277 33.903 2.291  4.047  -4.910 0.898  CBA A1EBC 23 
A1EBC CBD C22 C 0 1 Y N N N N N 159.234 31.892 3.136  5.736  -5.045 -0.562 CBD A1EBC 24 
A1EBC CBE C23 C 0 1 N N N N N N 165.378 22.592 8.633  -7.896 -0.909 0.419  CBE A1EBC 25 
A1EBC CBF C24 C 0 1 N N N N N N 166.105 21.420 8.163  -7.536 -2.112 -0.471 CBF A1EBC 26 
A1EBC CBG C25 C 0 1 N N N N N N 166.773 21.715 9.364  -6.089 -1.912 0.015  CBG A1EBC 27 
A1EBC CBJ C26 C 0 1 N N N N N N 169.564 26.455 7.382  -4.049 3.186  0.330  CBJ A1EBC 28 
A1EBC CBK C27 C 0 1 Y N N N N N 169.522 33.008 5.343  2.841  5.683  -0.046 CBK A1EBC 29 
A1EBC CBL C28 C 0 1 Y N N N N N 169.283 34.219 4.850  4.179  5.762  -0.130 CBL A1EBC 30 
A1EBC FBH F1  F 0 1 N N N N N N 165.295 20.339 8.502  -8.111 -3.316 -0.050 FBH A1EBC 31 
A1EBC FBI F2  F 0 1 N N N N N N 166.600 21.211 6.860  -7.711 -1.873 -1.839 FBI A1EBC 32 
A1EBC NAG N3  N 0 1 N N N N N N 165.343 33.468 4.071  4.930  1.482  -0.244 NAG A1EBC 33 
A1EBC NAT N4  N 0 1 Y N N N N N 168.114 26.153 7.263  -3.559 1.806  0.273  NAT A1EBC 34 
A1EBC NAW N5  N 0 1 N N N N N N 166.872 22.953 8.470  -6.480 -0.513 0.289  NAW A1EBC 35 
A1EBC NBB N6  N 0 1 Y N N N N N 158.037 33.429 2.175  4.362  -6.207 0.701  NBB A1EBC 36 
A1EBC NBC N7  N 0 1 Y N N N N N 158.009 32.189 2.702  5.420  -6.265 -0.215 NBC A1EBC 37 
A1EBC OAX O1  O 0 1 N N N N N N 168.929 23.757 8.322  -6.426 1.694  0.537  OAX A1EBC 38 
A1EBC OBM O2  O 0 1 Y N N N N N 167.973 34.265 4.489  4.710  4.529  -0.184 OBM A1EBC 39 
A1EBC HAA H1  H 0 1 N N N N N N 163.859 35.250 3.029  3.301  0.039  1.254  HAA A1EBC 40 
A1EBC HAB H2  H 0 1 N N N N N N 161.467 35.071 2.490  3.278  -2.415 1.417  HAB A1EBC 41 
A1EBC HAD H3  H 0 1 N N N N N N 161.440 31.060 3.967  6.522  -2.624 -1.374 HAD A1EBC 42 
A1EBC HAE H4  H 0 1 N N N N N N 163.838 31.244 4.496  6.540  -0.170 -1.532 HAE A1EBC 43 
A1EBC HAO H5  H 0 1 N N N N N N 168.641 28.733 6.455  -1.063 3.223  0.155  HAO A1EBC 44 
A1EBC HAR H6  H 0 1 N N N N N N 164.071 27.070 6.363  -0.948 -1.729 0.052  HAR A1EBC 45 
A1EBC HAS H7  H 0 1 N N N N N N 164.505 29.379 5.585  1.129  -0.455 -0.047 HAS A1EBC 46 
A1EBC HAY H8  H 0 1 N N N N N N 165.217 24.784 7.362  -3.878 -1.454 0.228  HAY A1EBC 47 
A1EBC HBA H9  H 0 1 N N N N N N 159.631 34.869 1.964  3.270  -4.534 1.548  HBA A1EBC 48 
A1EBC HBD H10 H 0 1 N N N N N N 159.548 30.968 3.599  6.514  -4.766 -1.257 HBD A1EBC 49 
A1EBC HBF H11 H 0 1 N N N N N N 164.655 23.061 7.950  -8.592 -0.211 -0.046 HBF A1EBC 50 
A1EBC HBE H12 H 0 1 N N N N N N 164.959 22.568 9.650  -8.184 -1.184 1.434  HBE A1EBC 51 
A1EBC HBH H13 H 0 1 N N N N N N 166.169 21.792 10.280 -5.845 -2.482 0.912  HBH A1EBC 52 
A1EBC HBG H14 H 0 1 N N N N N N 167.701 21.166 9.582  -5.343 -2.017 -0.772 HBG A1EBC 53 
A1EBC HBJ H15 H 0 1 N N N N N N 169.764 27.461 6.983  -4.202 3.475  1.369  HBJ A1EBC 54 
A1EBC HBK H16 H 0 1 N N N N N N 169.861 26.415 8.440  -3.316 3.851  -0.128 HBK A1EBC 55 
A1EBC HBL H17 H 0 1 N N N N N N 170.141 25.713 6.811  -4.993 3.258  -0.211 HBL A1EBC 56 
A1EBC HBM H18 H 0 1 N N N N N N 170.473 32.660 5.717  2.146  6.508  0.015  HBM A1EBC 57 
A1EBC HBN H19 H 0 1 N N N N N N 170.000 35.021 4.754  4.745  6.681  -0.149 HBN A1EBC 58 
A1EBC HAG H20 H 0 1 N N N N N N 165.714 34.369 3.847  5.769  1.953  -0.367 HAG A1EBC 59 
A1EBC HBB H21 H 0 1 N N N N N N 157.261 33.910 1.767  3.929  -6.967 1.119  HBB A1EBC 60 
# 
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 
A1EBC CBF CBE SING N N 1  
A1EBC NAW CBE SING N N 2  
A1EBC CBF FBH SING N N 3  
A1EBC CBF FBI SING N N 4  
A1EBC CBF CBG SING N N 5  
A1EBC NAW CBG SING N N 6  
A1EBC NAW CAV SING N N 7  
A1EBC CAV OAX DOUB N N 8  
A1EBC CAU CAV SING N N 9  
A1EBC CAU CAY DOUB Y N 10 
A1EBC CAU NAT SING Y N 11 
A1EBC CAQ CAY SING Y N 12 
A1EBC NAT CBJ SING N N 13 
A1EBC NAT CAP SING Y N 14 
A1EBC CAP CAO DOUB Y N 15 
A1EBC CAP CAQ SING Y N 16 
A1EBC CAN CAO SING Y N 17 
A1EBC CAQ CAR DOUB Y N 18 
A1EBC CAR CAS SING Y N 19 
A1EBC CAN CAS DOUB Y N 20 
A1EBC CAN C2  SING N N 21 
A1EBC C2  N1  DOUB Y N 22 
A1EBC C2  N3  SING Y N 23 
A1EBC C6  N1  SING Y N 24 
A1EBC C4  N3  DOUB Y N 25 
A1EBC C4  CBK SING Y N 26 
A1EBC C4  C5  SING Y N 27 
A1EBC CBK CBL DOUB Y N 28 
A1EBC CBL OBM SING Y N 29 
A1EBC C5  OBM SING Y N 30 
A1EBC C5  C6  DOUB Y N 31 
A1EBC C6  NAG SING N N 32 
A1EBC CAF NAG SING N N 33 
A1EBC CAF CAE DOUB Y N 34 
A1EBC CAF CAA SING Y N 35 
A1EBC CAE CAD SING Y N 36 
A1EBC CAC CAD DOUB Y N 37 
A1EBC CAA CAB DOUB Y N 38 
A1EBC CAC CAB SING Y N 39 
A1EBC CAC CAZ SING N N 40 
A1EBC CAZ CBA DOUB Y N 41 
A1EBC CAZ CBD SING Y N 42 
A1EBC CBA NBB SING Y N 43 
A1EBC NBB NBC SING Y N 44 
A1EBC CBD NBC DOUB Y N 45 
A1EBC CAA HAA SING N N 46 
A1EBC CAB HAB SING N N 47 
A1EBC CAD HAD SING N N 48 
A1EBC CAE HAE SING N N 49 
A1EBC CAO HAO SING N N 50 
A1EBC CAR HAR SING N N 51 
A1EBC CAS HAS SING N N 52 
A1EBC CAY HAY SING N N 53 
A1EBC CBA HBA SING N N 54 
A1EBC CBD HBD SING N N 55 
A1EBC CBE HBF SING N N 56 
A1EBC CBE HBE SING N N 57 
A1EBC CBG HBH SING N N 58 
A1EBC CBG HBG SING N N 59 
A1EBC CBJ HBJ SING N N 60 
A1EBC CBJ HBK SING N N 61 
A1EBC CBJ HBL SING N N 62 
A1EBC CBK HBM SING N N 63 
A1EBC CBL HBN SING N N 64 
A1EBC NAG HAG SING N N 65 
A1EBC NBB HBB SING N N 66 
# 
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 
A1EBC InChI            InChI                1.06  "InChI=1S/C28H21F2N7O2/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)25-34-21-8-9-39-24(21)26(35-25)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35)" 
A1EBC InChIKey         InChI                1.06  OUZLFBJCOYRWFU-UHFFFAOYSA-N                                                                                                                                                                        
A1EBC SMILES_CANONICAL CACTVS               3.385 "Cn1c(cc2ccc(cc12)c3nc(Nc4ccc(cc4)c5c[nH]nc5)c6occc6n3)C(=O)N7CC(F)(F)C7"                                                                                                                          
A1EBC SMILES           CACTVS               3.385 "Cn1c(cc2ccc(cc12)c3nc(Nc4ccc(cc4)c5c[nH]nc5)c6occc6n3)C(=O)N7CC(F)(F)C7"                                                                                                                          
A1EBC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nc5ccoc5c(n4)Nc6ccc(cc6)c7c[nH]nc7"                                                                                                                            
A1EBC SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nc5ccoc5c(n4)Nc6ccc(cc6)c7c[nH]nc7"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EBC 
_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        "[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBC "Create component" 2024-09-02 PDBC 
A1EBC "Initial release"  2025-09-03 RCSB 
# 
