data_A1AG3
# 
_chem_comp.id                                    A1AG3 
_chem_comp.name                                  "(3R)-1-[(7P)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H36 F3 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2026-07-17 
_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                        607.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG3 
_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        ? 
_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 
A1AG3 C1  C1  C 0 1 N N N N N N ? ? ? 3.116  -0.121 -1.663 C1  A1AG3 1  
A1AG3 C6  C2  C 0 1 Y N N N N N ? ? ? 5.694  -2.111 0.331  C6  A1AG3 2  
A1AG3 C7  C3  C 0 1 Y N N N N N ? ? ? 5.920  -2.506 1.660  C7  A1AG3 3  
A1AG3 C9  C4  C 0 1 Y N N N N N ? ? ? 3.905  -1.374 2.347  C9  A1AG3 4  
A1AG3 C5  C5  C 0 1 Y N N N N N ? ? ? 6.582  -2.478 -0.696 C5  A1AG3 5  
A1AG3 C4  C6  C 0 1 Y N N N N N ? ? ? 6.333  -2.085 -1.975 C4  A1AG3 6  
A1AG3 C3  C7  C 0 1 Y N N N N N ? ? ? 5.208  -1.320 -2.283 C3  A1AG3 7  
A1AG3 C12 C8  C 0 1 Y N N N N N ? ? ? 2.455  -0.156 0.740  C12 A1AG3 8  
A1AG3 C2  C9  C 0 1 Y N N N N N ? ? ? 4.326  -0.946 -1.311 C2  A1AG3 9  
A1AG3 N   N1  N 0 1 Y N N N N N ? ? ? 2.570  1.170  0.648  N   A1AG3 10 
A1AG3 C   C10 C 0 1 N N N N N N ? ? ? 3.459  1.365  -1.542 C   A1AG3 11 
A1AG3 O   O1  O 0 1 N N N N N N ? ? ? -3.352 -0.297 -0.371 O   A1AG3 12 
A1AG3 C10 C11 C 0 1 Y N N N N N ? ? ? 3.654  -0.968 1.049  C10 A1AG3 13 
A1AG3 C11 C12 C 0 1 Y N N N N N ? ? ? 4.552  -1.334 0.017  C11 A1AG3 14 
A1AG3 C13 C13 C 0 1 Y N N N N N ? ? ? 1.233  -0.791 0.559  C13 A1AG3 15 
A1AG3 C14 C14 C 0 1 Y N N N N N ? ? ? 0.108  -0.003 0.273  C14 A1AG3 16 
A1AG3 C15 C15 C 0 1 Y N N N N N ? ? ? 0.278  1.403  0.184  C15 A1AG3 17 
A1AG3 C16 C16 C 0 1 Y N N N N N ? ? ? 1.548  1.951  0.382  C16 A1AG3 18 
A1AG3 C17 C17 C 0 1 Y N N N N N ? ? ? -0.859 2.197  -0.104 C17 A1AG3 19 
A1AG3 C18 C18 C 0 1 Y N N N N N ? ? ? -2.135 0.265  -0.184 C18 A1AG3 20 
A1AG3 C19 C19 C 0 1 N N N N N N ? ? ? -3.433 -1.720 -0.264 C19 A1AG3 21 
A1AG3 C20 C20 C 0 1 N N S N N N ? ? ? -4.876 -2.168 -0.505 C20 A1AG3 22 
A1AG3 C21 C21 C 0 1 N N N N N N ? ? ? -5.348 -1.756 -1.913 C21 A1AG3 23 
A1AG3 C22 C22 C 0 1 N N N N N N ? ? ? -5.132 -3.049 -2.743 C22 A1AG3 24 
A1AG3 C23 C23 C 0 1 N N N N N N ? ? ? -5.495 -4.146 -1.712 C23 A1AG3 25 
A1AG3 C24 C24 C 0 1 N N N N N N ? ? ? -5.968 -3.952 0.670  C24 A1AG3 26 
A1AG3 C25 C25 C 0 1 N N R N N N ? ? ? -5.964 -2.698 1.590  C25 A1AG3 27 
A1AG3 C26 C26 C 0 1 N N N N N N ? ? ? -5.821 -1.556 0.549  C26 A1AG3 28 
A1AG3 C27 C27 C 0 1 N N N N N N ? ? ? -1.202 4.034  -1.523 C27 A1AG3 29 
A1AG3 C28 C28 C 0 1 N N N N N N ? ? ? -0.941 5.536  -1.649 C28 A1AG3 30 
A1AG3 C29 C29 C 0 1 N N N N N N ? ? ? -1.701 6.275  -0.544 C29 A1AG3 31 
A1AG3 C30 C30 C 0 1 N N R N N N ? ? ? -1.255 5.737  0.819  C30 A1AG3 32 
A1AG3 C31 C31 C 0 1 N N N N N N ? ? ? 0.237  6.014  1.014  C31 A1AG3 33 
A1AG3 C32 C32 C 0 1 N N N N N N ? ? ? -1.507 4.229  0.873  C32 A1AG3 34 
A1AG3 C8  C33 C 0 1 Y N N N N N ? ? ? 5.033  -2.138 2.647  C8  A1AG3 35 
A1AG3 F   F1  F 0 1 N N N N N N ? ? ? -7.175 -2.579 2.280  F   A1AG3 36 
A1AG3 F1  F2  F 0 1 N N N N N N ? ? ? 1.131  -2.134 0.655  F1  A1AG3 37 
A1AG3 F2  F3  F 0 1 N N N N N N ? ? ? 4.988  -0.944 -3.562 F2  A1AG3 38 
A1AG3 N1  N2  N 0 1 Y N N N N N ? ? ? -2.023 1.585  -0.276 N1  A1AG3 39 
A1AG3 N2  N3  N 0 1 Y N N N N N ? ? ? -1.110 -0.523 0.082  N2  A1AG3 40 
A1AG3 N3  N4  N 0 1 N N N N N N ? ? ? -4.994 -3.638 -0.399 N3  A1AG3 41 
A1AG3 N4  N5  N 0 1 N N N N N N ? ? ? -0.758 3.567  -0.203 N4  A1AG3 42 
A1AG3 O1  O2  O 0 1 N N N N N N ? ? ? -2.000 6.383  1.853  O1  A1AG3 43 
A1AG3 O2  O3  O 0 1 N N N N N N ? ? ? 5.259  -2.525 3.930  O2  A1AG3 44 
A1AG3 H4  H1  H 0 1 N N N N N N ? ? ? 2.811  -0.341 -2.686 H4  A1AG3 45 
A1AG3 H5  H2  H 0 1 N N N N N N ? ? ? 2.300  -0.362 -0.981 H5  A1AG3 46 
A1AG3 H8  H3  H 0 1 N N N N N N ? ? ? 6.788  -3.098 1.908  H8  A1AG3 47 
A1AG3 H9  H4  H 0 1 N N N N N N ? ? ? 3.222  -1.096 3.136  H9  A1AG3 48 
A1AG3 H7  H5  H 0 1 N N N N N N ? ? ? 7.457  -3.069 -0.471 H7  A1AG3 49 
A1AG3 H6  H6  H 0 1 N N N N N N ? ? ? 7.016  -2.368 -2.762 H6  A1AG3 50 
A1AG3 H3  H7  H 0 1 N N N N N N ? ? ? 3.957  1.547  -0.589 H3  A1AG3 51 
A1AG3 H2  H8  H 0 1 N N N N N N ? ? ? 4.122  1.653  -2.358 H2  A1AG3 52 
A1AG3 H1  H9  H 0 1 N N N N N N ? ? ? 2.544  1.955  -1.592 H1  A1AG3 53 
A1AG3 H10 H10 H 0 1 N N N N N N ? ? ? 1.690  3.020  0.318  H10 A1AG3 54 
A1AG3 H12 H11 H 0 1 N N N N N N ? ? ? -2.782 -2.178 -1.008 H12 A1AG3 55 
A1AG3 H11 H12 H 0 1 N N N N N N ? ? ? -3.119 -2.028 0.733  H11 A1AG3 56 
A1AG3 H13 H13 H 0 1 N N N N N N ? ? ? -6.402 -1.477 -1.901 H13 A1AG3 57 
A1AG3 H14 H14 H 0 1 N N N N N N ? ? ? -4.739 -0.939 -2.300 H14 A1AG3 58 
A1AG3 H16 H15 H 0 1 N N N N N N ? ? ? -5.805 -3.080 -3.600 H16 A1AG3 59 
A1AG3 H15 H16 H 0 1 N N N N N N ? ? ? -4.094 -3.139 -3.061 H15 A1AG3 60 
A1AG3 H17 H17 H 0 1 N N N N N N ? ? ? -6.576 -4.283 -1.670 H17 A1AG3 61 
A1AG3 H18 H18 H 0 1 N N N N N N ? ? ? -5.005 -5.085 -1.970 H18 A1AG3 62 
A1AG3 H20 H19 H 0 1 N N N N N N ? ? ? -5.640 -4.823 1.237  H20 A1AG3 63 
A1AG3 H19 H20 H 0 1 N N N N N N ? ? ? -6.955 -4.129 0.243  H19 A1AG3 64 
A1AG3 H   H21 H 0 1 N N N N N N ? ? ? -5.123 -2.725 2.283  H   A1AG3 65 
A1AG3 H22 H22 H 0 1 N N N N N N ? ? ? -5.371 -0.674 1.004  H22 A1AG3 66 
A1AG3 H21 H23 H 0 1 N N N N N N ? ? ? -6.787 -1.314 0.106  H21 A1AG3 67 
A1AG3 H24 H24 H 0 1 N N N N N N ? ? ? -2.269 3.839  -1.637 H24 A1AG3 68 
A1AG3 H23 H25 H 0 1 N N N N N N ? ? ? -0.651 3.503  -2.300 H23 A1AG3 69 
A1AG3 H26 H26 H 0 1 N N N N N N ? ? ? 0.127  5.730  -1.549 H26 A1AG3 70 
A1AG3 H25 H27 H 0 1 N N N N N N ? ? ? -1.284 5.885  -2.623 H25 A1AG3 71 
A1AG3 H28 H28 H 0 1 N N N N N N ? ? ? -1.483 7.342  -0.603 H28 A1AG3 72 
A1AG3 H27 H29 H 0 1 N N N N N N ? ? ? -2.772 6.115  -0.668 H27 A1AG3 73 
A1AG3 H30 H30 H 0 1 N N N N N N ? ? ? 0.553  5.630  1.984  H30 A1AG3 74 
A1AG3 H31 H31 H 0 1 N N N N N N ? ? ? 0.804  5.522  0.225  H31 A1AG3 75 
A1AG3 H29 H32 H 0 1 N N N N N N ? ? ? 0.415  7.089  0.974  H29 A1AG3 76 
A1AG3 H33 H33 H 0 1 N N N N N N ? ? ? -1.178 3.840  1.837  H33 A1AG3 77 
A1AG3 H32 H34 H 0 1 N N N N N N ? ? ? -2.572 4.034  0.747  H32 A1AG3 78 
A1AG3 H34 H36 H 0 1 N N N N N N ? ? ? -1.889 7.343  1.877  H34 A1AG3 79 
A1AG3 H35 H37 H 0 1 N N N N N N ? ? ? 4.861  -3.376 4.160  H35 A1AG3 80 
# 
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 
A1AG3 F2  C3  SING N N 1  
A1AG3 C3  C4  DOUB Y N 2  
A1AG3 C3  C2  SING Y N 3  
A1AG3 C4  C5  SING Y N 4  
A1AG3 C5  C6  DOUB Y N 5  
A1AG3 C6  C11 SING Y N 6  
A1AG3 C6  C7  SING Y N 7  
A1AG3 C11 C2  DOUB Y N 8  
A1AG3 C11 C10 SING Y N 9  
A1AG3 C2  C1  SING N N 10 
A1AG3 C1  C   SING N N 11 
A1AG3 C10 C9  DOUB Y N 12 
A1AG3 C10 C12 SING N N 13 
A1AG3 C9  C8  SING Y N 14 
A1AG3 C8  O2  SING N N 15 
A1AG3 C8  C7  DOUB Y N 16 
A1AG3 C12 N   DOUB Y N 17 
A1AG3 C12 C13 SING Y N 18 
A1AG3 N   C16 SING Y N 19 
A1AG3 C16 C15 DOUB Y N 20 
A1AG3 C15 C17 SING Y N 21 
A1AG3 C15 C14 SING Y N 22 
A1AG3 C17 N4  SING N N 23 
A1AG3 C17 N1  DOUB Y N 24 
A1AG3 N4  C32 SING N N 25 
A1AG3 N4  C27 SING N N 26 
A1AG3 C32 C30 SING N N 27 
A1AG3 C30 O1  SING N N 28 
A1AG3 C30 C31 SING N N 29 
A1AG3 C30 C29 SING N N 30 
A1AG3 C29 C28 SING N N 31 
A1AG3 C28 C27 SING N N 32 
A1AG3 N1  C18 SING Y N 33 
A1AG3 C18 N2  DOUB Y N 34 
A1AG3 C18 O   SING N N 35 
A1AG3 N2  C14 SING Y N 36 
A1AG3 C14 C13 DOUB Y N 37 
A1AG3 C13 F1  SING N N 38 
A1AG3 O   C19 SING N N 39 
A1AG3 C19 C20 SING N N 40 
A1AG3 C20 C26 SING N N 41 
A1AG3 C20 N3  SING N N 42 
A1AG3 C20 C21 SING N N 43 
A1AG3 C26 C25 SING N N 44 
A1AG3 C25 F   SING N N 45 
A1AG3 C25 C24 SING N N 46 
A1AG3 C24 N3  SING N N 47 
A1AG3 N3  C23 SING N N 48 
A1AG3 C23 C22 SING N N 49 
A1AG3 C22 C21 SING N N 50 
A1AG3 C1  H4  SING N N 51 
A1AG3 C1  H5  SING N N 52 
A1AG3 C7  H8  SING N N 53 
A1AG3 C9  H9  SING N N 54 
A1AG3 C5  H7  SING N N 55 
A1AG3 C4  H6  SING N N 56 
A1AG3 C   H3  SING N N 57 
A1AG3 C   H2  SING N N 58 
A1AG3 C   H1  SING N N 59 
A1AG3 C16 H10 SING N N 60 
A1AG3 C19 H12 SING N N 61 
A1AG3 C19 H11 SING N N 62 
A1AG3 C21 H13 SING N N 63 
A1AG3 C21 H14 SING N N 64 
A1AG3 C22 H16 SING N N 65 
A1AG3 C22 H15 SING N N 66 
A1AG3 C23 H17 SING N N 67 
A1AG3 C23 H18 SING N N 68 
A1AG3 C24 H20 SING N N 69 
A1AG3 C24 H19 SING N N 70 
A1AG3 C25 H   SING N N 71 
A1AG3 C26 H22 SING N N 72 
A1AG3 C26 H21 SING N N 73 
A1AG3 C27 H24 SING N N 74 
A1AG3 C27 H23 SING N N 75 
A1AG3 C28 H26 SING N N 76 
A1AG3 C28 H25 SING N N 77 
A1AG3 C29 H28 SING N N 78 
A1AG3 C29 H27 SING N N 79 
A1AG3 C31 H30 SING N N 80 
A1AG3 C31 H31 SING N N 81 
A1AG3 C31 H29 SING N N 82 
A1AG3 C32 H33 SING N N 83 
A1AG3 C32 H32 SING N N 84 
A1AG3 O1  H34 SING N N 85 
A1AG3 O2  H35 SING N N 86 
# 
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 
A1AG3 SMILES           ACDLabs              12.01 "FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CCCC(C)(O)C1)c1cc(O)cc2ccc(F)c(CC)c21"                                                                                                                                                                
A1AG3 InChI            InChI                1.06  "InChI=1S/C33H36F3N5O3/c1-3-22-25(35)7-6-19-12-21(42)13-23(26(19)22)28-27(36)29-24(15-37-28)30(40-10-4-8-32(2,43)17-40)39-31(38-29)44-18-33-9-5-11-41(33)16-20(34)14-33/h6-7,12-13,15,20,42-43H,3-5,8-11,14,16-18H2,1-2H3/t20-,32-,33+/m1/s1" 
A1AG3 InChIKey         InChI                1.06  RZYWNBKMTZABBP-PAXFXPPDSA-N                                                                                                                                                                                                                   
A1AG3 SMILES_CANONICAL CACTVS               3.385 "CCc1c(F)ccc2cc(O)cc(c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCC[C@@](C)(O)C7)c12"                                                                                                                                                      
A1AG3 SMILES           CACTVS               3.385 "CCc1c(F)ccc2cc(O)cc(c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7CCC[C](C)(O)C7)c12"                                                                                                                                                           
A1AG3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCC[C@@](C7)(C)O)F)F"                                                                                                                                                 
A1AG3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCCC(C7)(C)O)F)F"                                                                                                                                                              
# 
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 
A1AG3 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-1-[(7P)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol"                
A1AG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-1-[7-(8-ethyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-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 
A1AG3 "Create component"   2024-03-04 RCSB 
A1AG3 "Modify coordinates" 2026-07-17 RCSB 
A1AG3 "Initial release"    2026-07-22 RCSB 
# 
