data_A1A0M
# 
_chem_comp.id                                    A1A0M 
_chem_comp.name                                  "9-{[(2M)-5-[(3R)-3-amino-3-(pyridin-2-yl)piperidin-1-yl]-2-(3,4-difluorophenyl)pyridin-4-yl]methyl}-9H-purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 F2 N9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        513.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0M 
_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        9CVD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A0M C1  C1  C 0 1 Y N N N N N 14.706 -7.275 -4.512 2.247  5.079  0.344  C1  A1A0M 1  
A1A0M N1  N1  N 0 1 N N N N N N 13.781 -7.663 -5.381 2.058  6.235  1.081  N1  A1A0M 2  
A1A0M C2  C2  C 0 1 Y N N N N N 16.908 -7.278 -3.743 3.639  3.656  -0.823 C2  A1A0M 3  
A1A0M N2  N2  N 0 1 Y N N N N N 15.971 -7.664 -4.717 3.449  4.760  -0.124 N2  A1A0M 4  
A1A0M C3  C3  C 0 1 Y N N N N N 15.178 -6.181 -2.538 1.426  3.053  -0.674 C3  A1A0M 5  
A1A0M N3  N3  N 0 1 Y N N N N N 16.469 -6.526 -2.642 2.664  2.815  -1.096 N3  A1A0M 6  
A1A0M C4  C4  C 0 1 Y N N N N N 14.310 -6.548 -3.474 1.173  4.212  0.079  C4  A1A0M 7  
A1A0M N4  N4  N 0 1 Y N N N N N 14.544 -5.401 -1.672 0.224  2.402  -0.784 N4  A1A0M 8  
A1A0M C5  C5  C 0 1 Y N N N N N 13.291 -5.253 -2.085 -0.705 3.146  -0.118 C5  A1A0M 9  
A1A0M N5  N5  N 0 1 Y N N N N N 13.145 -5.976 -3.190 -0.146 4.208  0.386  N5  A1A0M 10 
A1A0M C6  C6  C 0 1 N N N N N N 15.138 -4.747 -0.485 -0.016 1.134  -1.476 C6  A1A0M 11 
A1A0M N6  N6  N 0 1 Y N N N N N 14.414 -0.757 -1.304 0.849  -2.099 1.148  N6  A1A0M 12 
A1A0M C7  C7  C 0 1 Y N N N N N 15.080 -3.366 -0.641 0.294  -0.012 -0.548 C7  A1A0M 13 
A1A0M N7  N7  N 0 1 N N N N N N 13.913 -3.113 1.417  -1.930 0.104  0.402  N7  A1A0M 14 
A1A0M C8  C8  C 0 1 Y N N N N N 15.500 -2.798 -1.838 1.535  -0.621 -0.566 C8  A1A0M 15 
A1A0M N8  N8  N 0 1 N N N N N N 14.603 -5.751 2.640  -4.302 0.835  -1.048 N8  A1A0M 16 
A1A0M C9  C9  C 0 1 Y N N N N N 15.119 -1.503 -2.168 1.786  -1.678 0.307  C9  A1A0M 17 
A1A0M N9  N9  N 0 1 Y N N N N N 15.732 -5.785 4.864  -5.105 -2.467 -0.326 N9  A1A0M 18 
A1A0M C10 C10 C 0 1 Y N N N N N 14.036 -1.279 -0.061 -0.343 -1.541 1.191  C10 A1A0M 19 
A1A0M C11 C11 C 0 1 Y N N N N N 14.353 -2.595 0.262  -0.663 -0.482 0.350  C11 A1A0M 20 
A1A0M C12 C12 C 0 1 N N N N N N 14.858 -3.311 2.542  -2.977 -0.878 0.095  C12 A1A0M 21 
A1A0M C13 C13 C 0 1 N N R N N N 14.432 -4.499 3.389  -4.333 -0.174 0.019  C13 A1A0M 22 
A1A0M C14 C14 C 0 1 N N N N N N 12.981 -4.326 3.812  -4.624 0.509  1.359  C14 A1A0M 23 
A1A0M C15 C15 C 0 1 N N N N N N 12.104 -4.319 2.572  -3.494 1.491  1.678  C15 A1A0M 24 
A1A0M C16 C16 C 0 1 N N N N N N 12.464 -3.123 1.708  -2.163 0.738  1.706  C16 A1A0M 25 
A1A0M C17 C17 C 0 1 Y N N N N N 15.247 -4.587 4.512  -5.411 -1.185 -0.276 C17 A1A0M 26 
A1A0M C18 C18 C 0 1 Y N N N N N 15.321 -1.036 -3.461 3.113  -2.340 0.296  C18 A1A0M 27 
A1A0M C19 C19 C 0 1 Y N N N N N 16.614 -0.838 -3.933 3.373  -3.398 1.165  C19 A1A0M 28 
A1A0M C20 C20 C 0 1 Y N N N N N 16.821 -0.435 -5.245 4.609  -4.012 1.153  C20 A1A0M 29 
A1A0M C21 C21 C 0 1 Y N N N N N 14.443 -0.434 -5.621 5.336  -2.530 -0.593 C21 A1A0M 30 
A1A0M C22 C22 C 0 1 Y N N N N N 14.236 -0.826 -4.304 4.101  -1.910 -0.587 C22 A1A0M 31 
A1A0M C23 C23 C 0 1 Y N N N N N 15.733 -0.246 -6.093 5.591  -3.578 0.278  C23 A1A0M 32 
A1A0M C24 C24 C 0 1 Y N N N N N 15.614 -3.443 5.211  -6.708 -0.759 -0.491 C24 A1A0M 33 
A1A0M C25 C25 C 0 1 Y N N N N N 16.507 -3.535 6.274  -7.691 -1.698 -0.762 C25 A1A0M 34 
A1A0M C26 C26 C 0 1 Y N N N N N 17.028 -4.773 6.629  -7.331 -3.036 -0.806 C26 A1A0M 35 
A1A0M C27 C27 C 0 1 Y N N N N N 16.629 -5.907 5.931  -6.014 -3.388 -0.580 C27 A1A0M 36 
A1A0M F1  F1  F 0 1 N N N N N N 13.389 -0.245 -6.427 6.295  -2.114 -1.449 F1  A1A0M 37 
A1A0M F2  F2  F 0 1 N N N N N N 15.946 0.111  -7.366 6.800  -4.182 0.270  F2  A1A0M 38 
A1A0M H01 H1  H 0 1 N N N N N N 14.206 -8.219 -6.095 1.176  6.455  1.421  H01 A1A0M 39 
A1A0M H02 H2  H 0 1 N N N N N N 13.085 -8.203 -4.908 2.807  6.825  1.258  H02 A1A0M 40 
A1A0M H03 H3  H 0 1 N N N N N N 17.947 -7.555 -3.840 4.634  3.432  -1.181 H03 A1A0M 41 
A1A0M H04 H4  H 0 1 N N N N N N 12.529 -4.654 -1.609 -1.751 2.892  -0.025 H04 A1A0M 42 
A1A0M H05 H5  H 0 1 N N N N N N 14.576 -5.039 0.414  -1.060 1.080  -1.784 H05 A1A0M 43 
A1A0M H06 H6  H 0 1 N N N N N N 16.187 -5.061 -0.380 0.626  1.073  -2.355 H06 A1A0M 44 
A1A0M H07 H7  H 0 1 N N N N N N 16.124 -3.365 -2.513 2.301  -0.283 -1.249 H07 A1A0M 45 
A1A0M H09 H8  H 0 1 N N N N N N 14.319 -6.522 3.210  -5.187 1.315  -1.119 H09 A1A0M 46 
A1A0M H08 H9  H 0 1 N N N N N N 14.042 -5.724 1.813  -3.547 1.489  -0.906 H08 A1A0M 47 
A1A0M H10 H11 H 0 1 N N N N N N 13.500 -0.662 0.645  -1.080 -1.910 1.889  H10 A1A0M 48 
A1A0M H11 H12 H 0 1 N N N N N N 15.866 -3.495 2.141  -2.760 -1.353 -0.862 H11 A1A0M 49 
A1A0M H12 H13 H 0 1 N N N N N N 14.872 -2.406 3.167  -3.005 -1.636 0.878  H12 A1A0M 50 
A1A0M H14 H14 H 0 1 N N N N N N 12.865 -3.375 4.352  -5.569 1.048  1.295  H14 A1A0M 51 
A1A0M H13 H15 H 0 1 N N N N N N 12.686 -5.158 4.468  -4.687 -0.244 2.145  H13 A1A0M 52 
A1A0M H16 H16 H 0 1 N N N N N N 11.047 -4.252 2.870  -3.458 2.266  0.912  H16 A1A0M 53 
A1A0M H15 H17 H 0 1 N N N N N N 12.266 -5.246 2.002  -3.675 1.949  2.651  H15 A1A0M 54 
A1A0M H18 H18 H 0 1 N N N N N N 12.195 -2.198 2.239  -2.194 -0.027 2.482  H18 A1A0M 55 
A1A0M H17 H19 H 0 1 N N N N N N 11.905 -3.178 0.762  -1.354 1.437  1.919  H17 A1A0M 56 
A1A0M H19 H20 H 0 1 N N N N N N 17.458 -0.998 -3.278 2.608  -3.737 1.848  H19 A1A0M 57 
A1A0M H20 H21 H 0 1 N N N N N N 17.825 -0.268 -5.608 4.810  -4.832 1.827  H20 A1A0M 58 
A1A0M H21 H22 H 0 1 N N N N N N 13.231 -0.968 -3.935 3.902  -1.094 -1.266 H21 A1A0M 59 
A1A0M H22 H23 H 0 1 N N N N N N 15.206 -2.483 4.929  -6.952 0.292  -0.449 H22 A1A0M 60 
A1A0M H23 H24 H 0 1 N N N N N N 16.794 -2.649 6.820  -8.713 -1.394 -0.934 H23 A1A0M 61 
A1A0M H24 H25 H 0 1 N N N N N N 17.737 -4.854 7.440  -8.072 -3.795 -1.013 H24 A1A0M 62 
A1A0M H25 H26 H 0 1 N N N N N N 17.010 -6.878 6.211  -5.726 -4.428 -0.613 H25 A1A0M 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 
A1A0M F2  C23 SING N N 1  
A1A0M F1  C21 SING N N 2  
A1A0M C23 C21 DOUB Y N 3  
A1A0M C23 C20 SING Y N 4  
A1A0M C21 C22 SING Y N 5  
A1A0M N1  C1  SING N N 6  
A1A0M C20 C19 DOUB Y N 7  
A1A0M N2  C1  DOUB Y N 8  
A1A0M N2  C2  SING Y N 9  
A1A0M C1  C4  SING Y N 10 
A1A0M C22 C18 DOUB Y N 11 
A1A0M C19 C18 SING Y N 12 
A1A0M C2  N3  DOUB Y N 13 
A1A0M C4  N5  SING Y N 14 
A1A0M C4  C3  DOUB Y N 15 
A1A0M C18 C9  SING N N 16 
A1A0M N5  C5  DOUB Y N 17 
A1A0M N3  C3  SING Y N 18 
A1A0M C3  N4  SING Y N 19 
A1A0M C9  C8  DOUB Y N 20 
A1A0M C9  N6  SING Y N 21 
A1A0M C5  N4  SING Y N 22 
A1A0M C8  C7  SING Y N 23 
A1A0M N4  C6  SING N N 24 
A1A0M N6  C10 DOUB Y N 25 
A1A0M C7  C6  SING N N 26 
A1A0M C7  C11 DOUB Y N 27 
A1A0M C10 C11 SING Y N 28 
A1A0M C11 N7  SING N N 29 
A1A0M N7  C16 SING N N 30 
A1A0M N7  C12 SING N N 31 
A1A0M C16 C15 SING N N 32 
A1A0M C12 C13 SING N N 33 
A1A0M C15 C14 SING N N 34 
A1A0M N8  C13 SING N N 35 
A1A0M C13 C14 SING N N 36 
A1A0M C13 C17 SING N N 37 
A1A0M C17 N9  DOUB Y N 38 
A1A0M C17 C24 SING Y N 39 
A1A0M N9  C27 SING Y N 40 
A1A0M C24 C25 DOUB Y N 41 
A1A0M C27 C26 DOUB Y N 42 
A1A0M C25 C26 SING Y N 43 
A1A0M N1  H01 SING N N 44 
A1A0M N1  H02 SING N N 45 
A1A0M C2  H03 SING N N 46 
A1A0M C5  H04 SING N N 47 
A1A0M C6  H05 SING N N 48 
A1A0M C6  H06 SING N N 49 
A1A0M C8  H07 SING N N 50 
A1A0M N8  H09 SING N N 51 
A1A0M N8  H08 SING N N 52 
A1A0M C10 H10 SING N N 53 
A1A0M C12 H11 SING N N 54 
A1A0M C12 H12 SING N N 55 
A1A0M C14 H14 SING N N 56 
A1A0M C14 H13 SING N N 57 
A1A0M C15 H16 SING N N 58 
A1A0M C15 H15 SING N N 59 
A1A0M C16 H18 SING N N 60 
A1A0M C16 H17 SING N N 61 
A1A0M C19 H19 SING N N 62 
A1A0M C20 H20 SING N N 63 
A1A0M C22 H21 SING N N 64 
A1A0M C24 H22 SING N N 65 
A1A0M C25 H23 SING N N 66 
A1A0M C26 H24 SING N N 67 
A1A0M C27 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 
A1A0M SMILES           ACDLabs              12.01 "Fc1ccc(cc1F)c1cc(Cn2cnc3c(N)ncnc32)c(cn1)N1CCCC(N)(C1)c1ccccn1"                                                                                                                                                    
A1A0M InChI            InChI                1.06  "InChI=1S/C27H25F2N9/c28-19-6-5-17(10-20(19)29)21-11-18(13-38-16-36-24-25(30)34-15-35-26(24)38)22(12-33-21)37-9-3-7-27(31,14-37)23-4-1-2-8-32-23/h1-2,4-6,8,10-12,15-16H,3,7,9,13-14,31H2,(H2,30,34,35)/t27-/m1/s1" 
A1A0M InChIKey         InChI                1.06  FXAXMDGEXGUYBN-HHHXNRCGSA-N                                                                                                                                                                                         
A1A0M SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(Cc3cc(ncc3N4CCC[C@@](N)(C4)c5ccccn5)c6ccc(F)c(F)c6)cnc12"                                                                                                                                                
A1A0M SMILES           CACTVS               3.385 "Nc1ncnc2n(Cc3cc(ncc3N4CCC[C](N)(C4)c5ccccn5)c6ccc(F)c(F)c6)cnc12"                                                                                                                                                  
A1A0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)[C@]2(CCCN(C2)c3cnc(cc3Cn4cnc5c4ncnc5N)c6ccc(c(c6)F)F)N"                                                                                                                                                 
A1A0M SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2(CCCN(C2)c3cnc(cc3Cn4cnc5c4ncnc5N)c6ccc(c(c6)F)F)N"                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A0M "SYSTEMATIC NAME" ACDLabs              12.01 "9-{[(2M)-5-[(3R)-3-amino-3-(pyridin-2-yl)piperidin-1-yl]-2-(3,4-difluorophenyl)pyridin-4-yl]methyl}-9H-purin-6-amine" 
A1A0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "9-[[5-[(3~{R})-3-azanyl-3-pyridin-2-yl-piperidin-1-yl]-2-[3,4-bis(fluoranyl)phenyl]pyridin-4-yl]methyl]purin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A0M "Create component" 2024-07-30 RCSB 
A1A0M "Initial release"  2025-04-30 RCSB 
# 
