data_A1EIK
# 
_chem_comp.id                                    A1EIK 
_chem_comp.name                                  Camonsertib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RP-3500 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-26 
_chem_comp.pdbx_modified_date                    2025-11-13 
_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                        410.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIK 
_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        9L4D 
_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 
A1EIK C5  C1  C 0 1 N N N N N N 158.958 142.908 224.447 3.382  3.672  -1.455 C5  A1EIK 1  
A1EIK C6  C2  C 0 1 N N N N N N 159.702 142.994 225.743 2.578  2.370  -1.409 C6  A1EIK 2  
A1EIK C8  C3  C 0 1 Y N N N N N 161.378 144.783 226.175 0.944  1.222  -0.158 C8  A1EIK 3  
A1EIK C10 C4  C 0 1 Y N N N N N 160.890 146.703 227.230 0.815  -1.082 -0.064 C10 A1EIK 4  
A1EIK C15 C5  C 0 1 Y N N N N N 158.884 148.231 227.307 2.457  -2.920 -0.013 C15 A1EIK 5  
A1EIK C17 C6  C 0 1 Y N N N N N 156.953 149.243 227.156 4.191  -4.278 0.321  C17 A1EIK 6  
A1EIK C20 C7  C 0 1 Y N N N N N 163.065 145.765 227.579 -1.227 0.228  -0.089 C20 A1EIK 7  
A1EIK C21 C8  C 0 1 Y N N N N N 162.660 144.759 226.717 -0.448 1.349  -0.144 C21 A1EIK 8  
A1EIK C22 C9  C 0 1 N N R N N N 164.401 145.631 228.304 -2.730 0.331  -0.073 C22 A1EIK 9  
A1EIK C24 C10 C 0 1 N N R N N N 165.074 145.496 230.801 -4.806 -0.357 1.127  C24 A1EIK 10 
A1EIK C26 C11 C 0 1 N N N N N N 167.106 146.203 229.765 -5.329 0.984  -0.837 C26 A1EIK 11 
A1EIK C28 C12 C 0 1 N N N N N N 165.119 146.986 228.388 -3.306 -0.403 -1.288 C28 A1EIK 12 
A1EIK C1  C13 C 0 1 N N N N N N 161.487 144.208 223.098 1.635  2.527  2.235  C1  A1EIK 13 
A1EIK C11 C14 C 0 1 Y N N N N N 162.130 146.785 227.829 -0.591 -1.021 -0.048 C11 A1EIK 14 
A1EIK C12 C15 C 0 1 Y N N N N N 162.101 147.989 228.571 -1.064 -2.400 0.014  C12 A1EIK 15 
A1EIK C16 C16 C 0 1 Y N N N N N 158.102 149.170 227.934 2.858  -4.159 0.512  C16 A1EIK 16 
A1EIK C2  C17 C 0 1 N N R N N N 161.652 143.267 224.265 2.547  2.497  1.007  C2  A1EIK 17 
A1EIK C23 C18 C 0 1 N N N N N N 164.153 145.035 229.697 -3.273 -0.307 1.210  C23 A1EIK 18 
A1EIK C25 C19 C 0 1 N N N N N N 166.510 145.064 230.611 -5.309 1.048  0.721  C25 A1EIK 19 
A1EIK C27 C20 C 0 1 N N S N N N 165.951 147.190 229.632 -4.837 -0.445 -1.161 C27 A1EIK 20 
A1EIK C3  C21 C 0 1 N N N N N N 161.029 141.986 223.901 3.351  3.798  0.937  C3  A1EIK 21 
A1EIK N13 N1  N 0 1 Y N N N N N 160.942 148.602 228.443 -0.019 -3.177 0.031  N13 A1EIK 22 
A1EIK N14 N2  N 0 1 Y N N N N N 160.182 147.808 227.611 1.150  -2.410 -0.016 N14 A1EIK 23 
A1EIK N18 N3  N 0 1 Y N N N N N 157.010 148.413 226.124 4.623  -3.158 -0.297 N18 A1EIK 24 
A1EIK N19 N4  N 0 1 Y N N N N N 158.216 147.792 226.234 3.519  -2.319 -0.495 N19 A1EIK 25 
A1EIK N7  N5  N 0 1 N N N N N N 160.919 143.739 225.445 1.730  2.366  -0.208 N7  A1EIK 26 
A1EIK N9  N6  N 0 1 Y N N N N N 160.481 145.745 226.406 1.527  0.038  -0.118 N9  A1EIK 27 
A1EIK O29 O1  O 0 1 N N N N N N 165.120 146.939 230.784 -5.156 -1.216 0.019  O29 A1EIK 28 
A1EIK O30 O2  O 0 1 N N N N N N 165.243 144.729 227.592 -3.114 1.707  -0.122 O30 A1EIK 29 
A1EIK O4  O3  O 0 1 N N N N N N 159.818 142.557 223.385 4.146  3.798  -0.252 O4  A1EIK 30 
A1EIK H1  H1  H 0 1 N N N N N N 158.501 143.885 224.230 4.054  3.654  -2.313 H1  A1EIK 31 
A1EIK H2  H2  H 0 1 N N N N N N 158.169 142.146 224.536 2.700  4.518  -1.544 H2  A1EIK 32 
A1EIK H3  H3  H 0 1 N N N N N N 159.101 143.524 226.497 1.951  2.297  -2.298 H3  A1EIK 33 
A1EIK H4  H4  H 0 1 N N N N N N 159.948 141.988 226.112 3.261  1.521  -1.375 H4  A1EIK 34 
A1EIK H5  H5  H 0 1 N N N N N N 156.118 149.895 227.366 4.802  -5.119 0.614  H5  A1EIK 35 
A1EIK H6  H6  H 0 1 N N N N N N 163.338 143.957 226.466 -0.904 2.328  -0.177 H6  A1EIK 36 
A1EIK H7  H7  H 0 1 N N N N N N 164.703 145.131 231.770 -5.253 -0.695 2.062  H7  A1EIK 37 
A1EIK H8  H8  H 0 1 N N N N N N 167.424 145.835 228.778 -6.341 1.133  -1.213 H8  A1EIK 38 
A1EIK H9  H9  H 0 1 N N N N N N 167.962 146.666 230.277 -4.652 1.727  -1.258 H9  A1EIK 39 
A1EIK H10 H10 H 0 1 N N N N N N 165.782 147.076 227.515 -3.030 0.126  -2.200 H10 A1EIK 40 
A1EIK H11 H11 H 0 1 N N N N N N 164.357 147.779 228.353 -2.914 -1.420 -1.320 H11 A1EIK 41 
A1EIK H12 H12 H 0 1 N N N N N N 161.945 145.178 223.341 1.142  1.561  2.345  H12 A1EIK 42 
A1EIK H13 H13 H 0 1 N N N N N N 161.980 143.782 222.211 2.230  2.734  3.125  H13 A1EIK 43 
A1EIK H14 H14 H 0 1 N N N N N N 160.416 144.350 222.890 0.883  3.306  2.111  H14 A1EIK 44 
A1EIK H15 H15 H 0 1 N N N N N N 162.923 148.358 229.166 -2.096 -2.719 0.040  H15 A1EIK 45 
A1EIK H16 H16 H 0 1 N N N N N N 158.329 149.727 228.831 2.215  -4.887 0.984  H16 A1EIK 46 
A1EIK H17 H17 H 0 1 N N N N N N 162.719 143.131 224.496 3.229  1.651  1.081  H17 A1EIK 47 
A1EIK H18 H18 H 0 1 N N N N N N 163.124 145.290 229.991 -2.879 -1.318 1.310  H18 A1EIK 48 
A1EIK H19 H19 H 0 1 N N N N N N 164.250 143.942 229.615 -2.973 0.291  2.071  H19 A1EIK 49 
A1EIK H20 H20 H 0 1 N N N N N N 166.567 144.104 230.077 -6.312 1.228  1.109  H20 A1EIK 50 
A1EIK H21 H21 H 0 1 N N N N N N 167.028 144.977 231.578 -4.621 1.820  1.064  H21 A1EIK 51 
A1EIK H22 H22 H 0 1 N N N N N N 166.342 148.218 229.652 -5.308 -0.845 -2.059 H22 A1EIK 52 
A1EIK H23 H23 H 0 1 N N N N N N 160.856 141.334 224.770 2.668  4.648  0.918  H23 A1EIK 53 
A1EIK H24 H24 H 0 1 N N N N N N 161.600 141.436 223.138 4.000  3.872  1.809  H24 A1EIK 54 
A1EIK H25 H25 H 0 1 N N N N N N 156.317 148.273 225.417 5.538  -2.967 -0.556 H25 A1EIK 55 
A1EIK H26 H26 H 0 1 N N N N N N 166.074 144.647 228.045 -2.784 2.234  0.619  H26 A1EIK 56 
# 
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 
A1EIK C1  C2  SING N N 1  
A1EIK O4  C3  SING N N 2  
A1EIK O4  C5  SING N N 3  
A1EIK C3  C2  SING N N 4  
A1EIK C2  N7  SING N N 5  
A1EIK C5  C6  SING N N 6  
A1EIK N7  C6  SING N N 7  
A1EIK N7  C8  SING N N 8  
A1EIK N18 N19 SING Y N 9  
A1EIK N18 C17 SING Y N 10 
A1EIK C8  N9  DOUB Y N 11 
A1EIK C8  C21 SING Y N 12 
A1EIK N19 C15 DOUB Y N 13 
A1EIK N9  C10 SING Y N 14 
A1EIK C21 C20 DOUB Y N 15 
A1EIK C17 C16 DOUB Y N 16 
A1EIK C10 N14 SING Y N 17 
A1EIK C10 C11 DOUB Y N 18 
A1EIK C15 N14 SING N N 19 
A1EIK C15 C16 SING Y N 20 
A1EIK C20 C11 SING Y N 21 
A1EIK C20 C22 SING N N 22 
A1EIK O30 C22 SING N N 23 
A1EIK N14 N13 SING Y N 24 
A1EIK C11 C12 SING Y N 25 
A1EIK C22 C28 SING N N 26 
A1EIK C22 C23 SING N N 27 
A1EIK C28 C27 SING N N 28 
A1EIK N13 C12 DOUB Y N 29 
A1EIK C27 C26 SING N N 30 
A1EIK C27 O29 SING N N 31 
A1EIK C23 C24 SING N N 32 
A1EIK C26 C25 SING N N 33 
A1EIK C25 C24 SING N N 34 
A1EIK O29 C24 SING N N 35 
A1EIK C5  H1  SING N N 36 
A1EIK C5  H2  SING N N 37 
A1EIK C6  H3  SING N N 38 
A1EIK C6  H4  SING N N 39 
A1EIK C17 H5  SING N N 40 
A1EIK C21 H6  SING N N 41 
A1EIK C24 H7  SING N N 42 
A1EIK C26 H8  SING N N 43 
A1EIK C26 H9  SING N N 44 
A1EIK C28 H10 SING N N 45 
A1EIK C28 H11 SING N N 46 
A1EIK C1  H12 SING N N 47 
A1EIK C1  H13 SING N N 48 
A1EIK C1  H14 SING N N 49 
A1EIK C12 H15 SING N N 50 
A1EIK C16 H16 SING N N 51 
A1EIK C2  H17 SING N N 52 
A1EIK C23 H18 SING N N 53 
A1EIK C23 H19 SING N N 54 
A1EIK C25 H20 SING N N 55 
A1EIK C25 H21 SING N N 56 
A1EIK C27 H22 SING N N 57 
A1EIK C3  H23 SING N N 58 
A1EIK C3  H24 SING N N 59 
A1EIK N18 H25 SING N N 60 
A1EIK O30 H26 SING N N 61 
# 
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 
A1EIK InChI            InChI                1.06  "InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21+/m1/s1" 
A1EIK InChIKey         InChI                1.06  YIHHYCIYAIVQKX-MBIULKOWSA-N                                                                                                                                                                          
A1EIK SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C@@]5(O)C[C@@H]6CC[C@H](C5)O6"                                                                                                                            
A1EIK SMILES           CACTVS               3.385 "C[CH]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C]5(O)C[CH]6CC[CH](C5)O6"                                                                                                                                   
A1EIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4)C5(C[C@H]6CC[C@@H](C5)O6)O"                                                                                                                                
A1EIK SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4)C5(CC6CCC(C5)O6)O"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EIK 
_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        "(1~{S},5~{R})-3-[6-[(3~{R})-3-methylmorpholin-4-yl]-1-(1~{H}-pyrazol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EIK "Create component" 2024-12-26 PDBC 
A1EIK "Initial release"  2025-05-21 RCSB 
A1EIK "Modify name"      2025-11-13 PDBC 
A1EIK "Modify synonyms"  2025-11-13 PDBC 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EIK 
_pdbx_chem_comp_synonyms.name         RP-3500 
_pdbx_chem_comp_synonyms.provenance   DRUGBANK 
_pdbx_chem_comp_synonyms.type         ? 
# 
