data_A1LV6
# 
_chem_comp.id                                    A1LV6 
_chem_comp.name                                  "cyclopropyl-[5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        502.568 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV6 
_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        8XQ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LV6 N1  N1  N 0 1 Y N N N N N 16.418 10.935 36.800 -0.229  0.046  1.147  N1  A1LV6 1  
A1LV6 N3  N2  N 0 1 N N N N N N 17.592 12.643 37.996 1.636   1.449  1.023  N3  A1LV6 2  
A1LV6 C4  C1  C 0 1 Y N N N N N 16.416 11.909 37.741 1.088   0.179  1.103  C4  A1LV6 3  
A1LV6 C5  C2  C 0 1 Y N N N N N 18.849 12.605 37.290 3.019   1.607  0.869  C5  A1LV6 4  
A1LV6 C6  C3  C 0 1 Y N N N N N 19.182 11.643 36.364 3.757   0.676  0.148  C6  A1LV6 5  
A1LV6 C7  C4  C 0 1 Y N N N N N 20.427 11.736 35.777 5.129   0.882  0.026  C7  A1LV6 6  
A1LV6 C8  C5  C 0 1 Y N N N N N 21.295 12.811 36.196 5.721   2.006  0.625  C8  A1LV6 7  
A1LV6 C10 C6  C 0 1 Y N N N N N 22.488 11.711 34.688 7.372   0.873  -0.389 C10 A1LV6 8  
A1LV6 C13 C7  C 0 1 N N N N N N 20.769 9.802  34.077 6.121   -1.056 -1.374 C13 A1LV6 9  
A1LV6 C15 C8  C 0 1 N N N N N N 21.889 7.628  33.170 7.331   -3.181 -2.246 C15 A1LV6 10 
A1LV6 C17 C9  C 0 1 Y N N N N N 16.444 8.787  35.000 -3.078  -0.281 1.246  C17 A1LV6 11 
A1LV6 C20 C10 C 0 1 N N N N N N 13.750 6.399  34.104 -5.278  -3.229 1.467  C20 A1LV6 12 
A1LV6 C21 C11 C 0 1 N N N N N N 17.006 6.807  33.373 -5.619  -0.084 1.304  C21 A1LV6 13 
A1LV6 C22 C12 C 0 1 N N N N N N 18.268 4.939  33.156 -7.672  0.200  0.027  C22 A1LV6 14 
A1LV6 C24 C13 C 0 1 N N S N N N 19.396 4.968  35.229 -6.685  0.930  -2.093 C24 A1LV6 15 
A1LV6 C26 C14 C 0 1 N N N N N N 21.048 4.328  32.023 -10.306 1.301  -1.467 C26 A1LV6 16 
A1LV6 C1  C15 C 0 1 Y N N N N N 15.285 10.293 36.631 -0.785  -1.158 1.224  C1  A1LV6 17 
A1LV6 C11 C16 C 0 1 Y N N N N N 21.259 11.036 34.791 6.225   0.149  -0.635 C11 A1LV6 18 
A1LV6 C12 C17 C 0 1 N N N N N N 23.554 13.605 35.670 8.047   2.956  0.798  C12 A1LV6 19 
A1LV6 C14 C18 C 0 1 N N N N N N 21.804 9.154  33.151 7.351   -1.673 -1.987 C14 A1LV6 20 
A1LV6 C16 C19 C 0 1 N N N N N N 21.177 8.331  32.027 7.238   -2.202 -3.418 C16 A1LV6 21 
A1LV6 C18 C20 C 0 1 Y N N N N N 16.065 7.650  34.293 -4.311  -0.833 1.310  C18 A1LV6 22 
A1LV6 C19 C21 C 0 1 Y N N N N N 14.723 7.465  34.596 -4.159  -2.223 1.381  C19 A1LV6 23 
A1LV6 C2  C22 C 0 1 Y N N N N N 14.140 10.518 37.390 0.038   -2.283 1.257  C2  A1LV6 24 
A1LV6 C23 C23 C 0 1 N N R N N N 19.462 4.410  33.907 -8.028  0.556  -1.433 C23 A1LV6 25 
A1LV6 C25 C24 C 0 1 N N N N N N 18.507 6.218  35.138 -5.631  0.768  -0.977 C25 A1LV6 26 
A1LV6 C3  C25 C 0 1 Y N N N N N 14.179 11.494 38.333 1.408   -2.100 1.209  C3  A1LV6 27 
A1LV6 C9  C26 C 0 1 Y N N N N N 19.726 13.602 37.663 3.671   2.700  1.431  C9  A1LV6 28 
A1LV6 N2  N3  N 0 1 Y N N N N N 15.347 12.171 38.514 1.895   -0.871 1.133  N2  A1LV6 29 
A1LV6 N4  N4  N 0 1 Y N N N N N 20.975 13.715 37.114 4.970   2.865  1.303  N4  A1LV6 30 
A1LV6 N5  N5  N 0 1 Y N N N N N 22.379 12.681 35.509 7.071   1.960  0.349  N5  A1LV6 31 
A1LV6 N6  N6  N 0 1 Y N N N N N 15.357 9.210  35.692 -2.173  -1.294 1.271  N6  A1LV6 32 
A1LV6 N7  N7  N 0 1 Y N N N N N 14.275 8.375  35.475 -2.881  -2.499 1.361  N7  A1LV6 33 
A1LV6 N8  N8  N 0 1 N N N N N N 17.569 5.857  34.065 -6.240  -0.193 -0.022 N8  A1LV6 34 
A1LV6 O1  O1  O 0 1 N N N N N N 19.661 9.375  34.275 5.040   -1.591 -1.513 O1  A1LV6 35 
A1LV6 O2  O2  O 0 1 N N N N N N 20.676 5.253  35.857 -6.718  2.282  -2.553 O2  A1LV6 36 
A1LV6 O3  O3  O 0 1 N N N N N N 20.701 4.890  33.286 -8.925  1.668  -1.468 O3  A1LV6 37 
A1LV6 H1  H1  H 0 1 N N N N N N 17.549 13.275 38.770 1.062   2.229  1.074  H1  A1LV6 38 
A1LV6 H2  H2  H 0 1 N N N N N N 18.497 10.848 36.107 3.282   -0.182 -0.305 H2  A1LV6 39 
A1LV6 H3  H3  H 0 1 N N N N N N 23.330 11.465 34.059 8.361   0.610  -0.735 H3  A1LV6 40 
A1LV6 H4  H4  H 0 1 N N N N N N 22.853 7.129  32.993 8.266   -3.726 -2.118 H4  A1LV6 41 
A1LV6 H5  H5  H 0 1 N N N N N N 21.310 7.054  33.909 6.428   -3.727 -1.973 H5  A1LV6 42 
A1LV6 H6  H6  H 0 1 N N N N N N 17.421 9.247  34.998 -2.854  0.774  1.182  H6  A1LV6 43 
A1LV6 H7  H7  H 0 1 N N N N N N 12.769 6.551  34.577 -5.518  -3.592 0.467  H7  A1LV6 44 
A1LV6 H8  H8  H 0 1 N N N N N N 13.646 6.474  33.011 -4.967  -4.066 2.092  H8  A1LV6 45 
A1LV6 H9  H9  H 0 1 N N N N N N 14.133 5.403  34.369 -6.158  -2.757 1.903  H9  A1LV6 46 
A1LV6 H10 H10 H 0 1 N N N N N N 16.417 6.363  32.557 -6.285  -0.511 2.054  H10 A1LV6 47 
A1LV6 H11 H11 H 0 1 N N N N N N 17.784 7.460  32.950 -5.437  0.966  1.535  H11 A1LV6 48 
A1LV6 H12 H12 H 0 1 N N N N N N 17.603 4.111  32.869 -7.807  1.067  0.673  H12 A1LV6 49 
A1LV6 H13 H13 H 0 1 N N N N N N 18.595 5.476  32.253 -8.285  -0.632 0.375  H13 A1LV6 50 
A1LV6 H14 H14 H 0 1 N N N N N N 18.864 4.250  35.871 -6.467  0.254  -2.920 H14 A1LV6 51 
A1LV6 H15 H15 H 0 1 N N N N N N 21.991 4.771  31.671 -10.921 2.200  -1.495 H15 A1LV6 52 
A1LV6 H16 H16 H 0 1 N N N N N N 21.170 3.240  32.127 -10.520 0.688  -2.342 H16 A1LV6 53 
A1LV6 H17 H17 H 0 1 N N N N N N 20.250 4.540  31.296 -10.531 0.734  -0.563 H17 A1LV6 54 
A1LV6 H18 H18 H 0 1 N N N N N N 24.358 13.300 34.983 8.445   2.663  1.769  H18 A1LV6 55 
A1LV6 H19 H19 H 0 1 N N N N N N 23.245 14.635 35.438 8.860   3.020  0.075  H19 A1LV6 56 
A1LV6 H20 H20 H 0 1 N N N N N N 23.919 13.556 36.706 7.560   3.928  0.884  H20 A1LV6 57 
A1LV6 H21 H21 H 0 1 N N N N N N 22.721 9.719  32.928 8.300   -1.226 -1.689 H21 A1LV6 58 
A1LV6 H22 H22 H 0 1 N N N N N N 20.082 8.266  31.939 8.112   -2.103 -4.062 H22 A1LV6 59 
A1LV6 H23 H23 H 0 1 N N N N N N 21.626 8.340  31.023 6.274   -2.103 -3.916 H23 A1LV6 60 
A1LV6 H24 H24 H 0 1 N N N N N N 13.246 9.933  37.233 -0.385  -3.274 1.320  H24 A1LV6 61 
A1LV6 H25 H25 H 0 1 N N N N N N 19.438 3.311  33.935 -8.470  -0.304 -1.935 H25 A1LV6 62 
A1LV6 H26 H26 H 0 1 N N N N N N 19.096 7.107  34.870 -4.705  0.363  -1.385 H26 A1LV6 63 
A1LV6 H27 H27 H 0 1 N N N N N N 17.978 6.401  36.085 -5.444  1.724  -0.489 H27 A1LV6 64 
A1LV6 H28 H28 H 0 1 N N N N N N 13.306 11.728 38.925 2.073   -2.951 1.233  H28 A1LV6 65 
A1LV6 H29 H29 H 0 1 N N N N N N 19.418 14.316 38.412 3.099   3.427  1.988  H29 A1LV6 66 
A1LV6 H31 H31 H 0 1 N N N N N N 20.531 5.617  36.722 -5.884  2.587  -2.937 H31 A1LV6 67 
# 
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 
A1LV6 N1  C1  DOUB Y N 1  
A1LV6 N1  C4  SING Y N 2  
A1LV6 C1  C2  SING Y N 3  
A1LV6 C1  N6  SING N N 4  
A1LV6 C2  C3  DOUB Y N 5  
A1LV6 C3  N2  SING Y N 6  
A1LV6 N2  C4  DOUB Y N 7  
A1LV6 C4  N3  SING N N 8  
A1LV6 N3  C5  SING N N 9  
A1LV6 C5  C6  DOUB Y N 10 
A1LV6 C5  C9  SING Y N 11 
A1LV6 C6  C7  SING Y N 12 
A1LV6 C7  C8  DOUB Y N 13 
A1LV6 C7  C11 SING Y N 14 
A1LV6 C8  N4  SING Y N 15 
A1LV6 C8  N5  SING Y N 16 
A1LV6 N4  C9  DOUB Y N 17 
A1LV6 N5  C10 SING Y N 18 
A1LV6 N5  C12 SING N N 19 
A1LV6 C10 C11 DOUB Y N 20 
A1LV6 C11 C13 SING N N 21 
A1LV6 C13 C14 SING N N 22 
A1LV6 C13 O1  DOUB N N 23 
A1LV6 C14 C15 SING N N 24 
A1LV6 C14 C16 SING N N 25 
A1LV6 C15 C16 SING N N 26 
A1LV6 N6  C17 SING Y N 27 
A1LV6 N6  N7  SING Y N 28 
A1LV6 C17 C18 DOUB Y N 29 
A1LV6 C18 C19 SING Y N 30 
A1LV6 C18 C21 SING N N 31 
A1LV6 C19 N7  DOUB Y N 32 
A1LV6 C19 C20 SING N N 33 
A1LV6 C21 N8  SING N N 34 
A1LV6 N8  C22 SING N N 35 
A1LV6 N8  C25 SING N N 36 
A1LV6 C22 C23 SING N N 37 
A1LV6 C23 C24 SING N N 38 
A1LV6 C23 O3  SING N N 39 
A1LV6 C24 C25 SING N N 40 
A1LV6 C24 O2  SING N N 41 
A1LV6 O3  C26 SING N N 42 
A1LV6 N3  H1  SING N N 43 
A1LV6 C6  H2  SING N N 44 
A1LV6 C10 H3  SING N N 45 
A1LV6 C15 H4  SING N N 46 
A1LV6 C15 H5  SING N N 47 
A1LV6 C17 H6  SING N N 48 
A1LV6 C20 H7  SING N N 49 
A1LV6 C20 H8  SING N N 50 
A1LV6 C20 H9  SING N N 51 
A1LV6 C21 H10 SING N N 52 
A1LV6 C21 H11 SING N N 53 
A1LV6 C22 H12 SING N N 54 
A1LV6 C22 H13 SING N N 55 
A1LV6 C24 H14 SING N N 56 
A1LV6 C26 H15 SING N N 57 
A1LV6 C26 H16 SING N N 58 
A1LV6 C26 H17 SING N N 59 
A1LV6 C12 H18 SING N N 60 
A1LV6 C12 H19 SING N N 61 
A1LV6 C12 H20 SING N N 62 
A1LV6 C14 H21 SING N N 63 
A1LV6 C16 H22 SING N N 64 
A1LV6 C16 H23 SING N N 65 
A1LV6 C2  H24 SING N N 66 
A1LV6 C23 H25 SING N N 67 
A1LV6 C25 H26 SING N N 68 
A1LV6 C25 H27 SING N N 69 
A1LV6 C3  H28 SING N N 70 
A1LV6 C9  H29 SING N N 71 
A1LV6 O2  H31 SING N N 72 
# 
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 
A1LV6 InChI            InChI                1.06  "InChI=1S/C26H30N8O3/c1-15-17(10-33-13-21(35)22(14-33)37-3)11-34(31-15)23-6-7-27-26(30-23)29-18-8-19-20(24(36)16-4-5-16)12-32(2)25(19)28-9-18/h6-9,11-12,16,21-22,35H,4-5,10,13-14H2,1-3H3,(H,27,29,30)/t21-,22+/m0/s1" 
A1LV6 InChIKey         InChI                1.06  XJLACMXDBBMNAD-FCHUYYIVSA-N                                                                                                                                                                                             
A1LV6 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3"                                                                                                                                              
A1LV6 SMILES           CACTVS               3.385 "CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3"                                                                                                                                                  
A1LV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(=O)C5CC5)CN6C[C@@H]([C@@H](C6)OC)O"                                                                                                                                          
A1LV6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(=O)C5CC5)CN6CC(C(C6)OC)O"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LV6 
_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        "cyclopropyl-[5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-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 
A1LV6 "Create component" 2024-01-12 PDBJ 
A1LV6 "Initial release"  2025-01-15 RCSB 
# 
