data_A1L1E
# 
_chem_comp.id                                    A1L1E 
_chem_comp.name                                  NE52-QQ57 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-01 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        416.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1E 
_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        8ZCU 
_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 
A1L1E C10 C1  C 0 1 Y N N N N N 141.116 126.658 160.412 -1.397 0.773  -1.466 C10 A1L1E 1  
A1L1E C13 C2  C 0 1 Y N N N N N 140.624 127.226 163.100 1.229  0.075  -0.929 C13 A1L1E 2  
A1L1E C15 C3  C 0 1 Y N N N N N 141.902 126.098 161.409 -0.522 1.719  -0.962 C15 A1L1E 3  
A1L1E C17 C4  C 0 1 Y N N N N N 140.670 127.491 166.623 4.702  -0.233 -0.054 C17 A1L1E 4  
A1L1E C20 C5  C 0 1 N N N N N N 141.839 128.018 170.226 7.841  -0.155 2.137  C20 A1L1E 5  
A1L1E C21 C6  C 0 1 N N N N N N 141.183 125.705 169.970 8.465  0.468  -0.120 C21 A1L1E 6  
A1L1E C22 C7  C 0 1 N N N N N N 140.588 125.981 168.604 7.094  0.050  -0.654 C22 A1L1E 7  
A1L1E C24 C8  C 0 1 N N N N N N 137.066 122.780 156.620 -6.399 -0.817 2.886  C24 A1L1E 8  
A1L1E C12 C9  C 0 1 Y N N N N N 139.838 127.796 162.108 0.341  -0.874 -1.437 C12 A1L1E 9  
A1L1E C16 C10 C 0 1 Y N N N N N 140.369 127.530 164.502 2.631  -0.297 -0.643 C16 A1L1E 10 
A1L1E C18 C11 C 0 1 N N N N N N 141.281 127.163 167.939 6.045  0.234  0.447  C18 A1L1E 11 
A1L1E C19 C12 C 0 1 N N N N N N 141.261 128.369 168.871 6.451  -0.592 1.670  C19 A1L1E 12 
A1L1E C23 C13 C 0 1 N N N N N N 136.140 127.536 158.122 -5.236 -3.743 -1.002 C23 A1L1E 13 
A1L1E C1  C14 C 0 1 N N N N N N 142.354 122.388 156.912 -4.372 4.183  -0.150 C1  A1L1E 14 
A1L1E C11 C15 C 0 1 Y N N N N N 140.087 127.512 160.779 -0.966 -0.520 -1.702 C11 A1L1E 15 
A1L1E C14 C16 C 0 1 Y N N N N N 141.663 126.376 162.741 0.788  1.378  -0.693 C14 A1L1E 16 
A1L1E C2  C17 C 0 1 N N N N N N 142.142 123.349 158.045 -3.383 3.241  0.540  C2  A1L1E 17 
A1L1E C3  C18 C 0 1 Y N N N N N 140.816 124.035 157.987 -3.913 1.831  0.488  C3  A1L1E 18 
A1L1E C4  C19 C 0 1 Y N N N N N 137.423 124.106 157.192 -5.700 -1.040 1.570  C4  A1L1E 19 
A1L1E C5  C20 C 0 1 Y N N N N N 136.592 125.163 157.369 -5.795 -2.234 0.936  C5  A1L1E 20 
A1L1E C6  C21 C 0 1 Y N N N N N 137.068 126.378 157.929 -5.136 -2.419 -0.289 C6  A1L1E 21 
A1L1E C7  C22 C 0 1 Y N N N N N 139.151 125.488 158.112 -4.330 -0.261 -0.197 C7  A1L1E 22 
A1L1E C8  C23 C 0 1 Y N N N N N 140.482 125.310 158.373 -3.665 0.914  -0.522 C8  A1L1E 23 
A1L1E C9  C24 C 0 1 N N N N N N 141.380 126.357 158.955 -2.827 1.151  -1.752 C9  A1L1E 24 
A1L1E N1  N1  N 0 1 Y N N N N N 139.739 123.398 157.494 -4.679 1.270  1.396  N1  A1L1E 25 
A1L1E N2  N2  N 0 1 Y N N N N N 138.720 124.293 157.574 -4.963 -0.042 1.000  N2  A1L1E 26 
A1L1E N3  N3  N 0 1 Y N N N N N 138.328 126.541 158.297 -4.434 -1.444 -0.816 N3  A1L1E 27 
A1L1E N4  N4  N 0 1 Y N N N N N 139.443 128.263 165.015 3.173  -1.479 -0.819 N4  A1L1E 28 
A1L1E N5  N5  N 0 1 Y N N N N N 139.644 128.238 166.394 4.409  -1.435 -0.463 N5  A1L1E 29 
A1L1E N6  N6  N 0 1 N N N N N N 141.109 126.895 170.825 8.808  -0.352 1.049  N6  A1L1E 30 
A1L1E O1  O1  O 0 1 Y N N N N N 141.188 127.011 165.458 3.589  0.514  -0.153 O1  A1L1E 31 
A1L1E H1  H1  H 0 1 N N N N N N 142.712 125.436 161.140 -0.865 2.727  -0.780 H1  A1L1E 32 
A1L1E H2  H2  H 0 1 N N N N N N 142.896 127.739 170.106 7.817  0.899  2.415  H2  A1L1E 33 
A1L1E H3  H3  H 0 1 N N N N N N 141.763 128.893 170.889 8.139  -0.751 2.999  H3  A1L1E 34 
A1L1E H4  H4  H 0 1 N N N N N N 140.626 124.885 170.446 9.217  0.325  -0.897 H4  A1L1E 35 
A1L1E H5  H5  H 0 1 N N N N N N 142.237 125.412 169.851 8.438  1.519  0.168  H5  A1L1E 36 
A1L1E H6  H6  H 0 1 N N N N N N 139.517 126.208 168.716 6.833  0.669  -1.513 H6  A1L1E 37 
A1L1E H7  H7  H 0 1 N N N N N N 140.710 125.089 167.971 7.125  -0.997 -0.956 H7  A1L1E 38 
A1L1E H8  H8  H 0 1 N N N N N N 137.211 122.799 155.530 -6.931 -1.724 3.173  H8  A1L1E 39 
A1L1E H9  H9  H 0 1 N N N N N N 137.710 122.005 157.061 -5.663 -0.570 3.651  H9  A1L1E 40 
A1L1E H10 H10 H 0 1 N N N N N N 136.013 122.555 156.846 -7.109 0.004  2.786  H10 A1L1E 41 
A1L1E H11 H11 H 0 1 N N N N N N 139.031 128.462 162.375 0.676  -1.884 -1.622 H11 A1L1E 42 
A1L1E H12 H12 H 0 1 N N N N N N 142.332 126.886 167.771 5.986  1.287  0.720  H12 A1L1E 43 
A1L1E H13 H13 H 0 1 N N N N N N 141.857 129.178 168.424 6.471  -1.649 1.405  H13 A1L1E 44 
A1L1E H14 H14 H 0 1 N N N N N N 140.222 128.707 169.000 5.731  -0.432 2.473  H14 A1L1E 45 
A1L1E H15 H15 H 0 1 N N N N N N 136.692 128.379 158.563 -6.095 -3.731 -1.673 H15 A1L1E 46 
A1L1E H16 H16 H 0 1 N N N N N N 135.724 127.839 157.150 -4.327 -3.915 -1.578 H16 A1L1E 47 
A1L1E H17 H17 H 0 1 N N N N N N 135.321 127.241 158.795 -5.358 -4.542 -0.270 H17 A1L1E 48 
A1L1E H18 H18 H 0 1 N N N N N N 143.343 121.917 157.010 -3.989 5.202  -0.112 H18 A1L1E 49 
A1L1E H19 H19 H 0 1 N N N N N N 141.575 121.612 156.939 -4.498 3.880  -1.189 H19 A1L1E 50 
A1L1E H20 H20 H 0 1 N N N N N N 142.299 122.930 155.956 -5.334 4.137  0.361  H20 A1L1E 51 
A1L1E H21 H21 H 0 1 N N N N N N 139.471 127.962 160.014 -1.654 -1.254 -2.095 H21 A1L1E 52 
A1L1E H22 H22 H 0 1 N N N N N N 142.285 125.932 163.504 1.469  2.117  -0.300 H22 A1L1E 53 
A1L1E H23 H23 H 0 1 N N N N N N 142.209 122.794 158.993 -2.421 3.287  0.030  H23 A1L1E 54 
A1L1E H24 H24 H 0 1 N N N N N N 142.933 124.112 158.010 -3.258 3.544  1.580  H24 A1L1E 55 
A1L1E H25 H25 H 0 1 N N N N N N 135.555 125.080 157.080 -6.373 -3.037 1.370  H25 A1L1E 56 
A1L1E H26 H26 H 0 1 N N N N N N 142.420 126.013 158.857 -2.876 2.204  -2.028 H26 A1L1E 57 
A1L1E H27 H27 H 0 1 N N N N N N 141.245 127.285 158.381 -3.207 0.543  -2.573 H27 A1L1E 58 
A1L1E H28 H28 H 0 1 N N N N N N 140.150 127.154 170.943 8.878  -1.327 0.799  H28 A1L1E 59 
# 
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 
A1L1E C24 C4  SING N N 1  
A1L1E C1  C2  SING N N 2  
A1L1E C4  C5  DOUB Y N 3  
A1L1E C4  N2  SING Y N 4  
A1L1E C5  C6  SING Y N 5  
A1L1E N1  N2  SING Y N 6  
A1L1E N1  C3  DOUB Y N 7  
A1L1E N2  C7  SING Y N 8  
A1L1E C6  C23 SING N N 9  
A1L1E C6  N3  DOUB Y N 10 
A1L1E C3  C2  SING N N 11 
A1L1E C3  C8  SING Y N 12 
A1L1E C7  N3  SING Y N 13 
A1L1E C7  C8  DOUB Y N 14 
A1L1E C8  C9  SING N N 15 
A1L1E C9  C10 SING N N 16 
A1L1E C10 C11 DOUB Y N 17 
A1L1E C10 C15 SING Y N 18 
A1L1E C11 C12 SING Y N 19 
A1L1E C15 C14 DOUB Y N 20 
A1L1E C12 C13 DOUB Y N 21 
A1L1E C14 C13 SING Y N 22 
A1L1E C13 C16 SING N N 23 
A1L1E C16 N4  DOUB Y N 24 
A1L1E C16 O1  SING Y N 25 
A1L1E N4  N5  SING Y N 26 
A1L1E O1  C17 SING Y N 27 
A1L1E N5  C17 DOUB Y N 28 
A1L1E C17 C18 SING N N 29 
A1L1E C18 C22 SING N N 30 
A1L1E C18 C19 SING N N 31 
A1L1E C22 C21 SING N N 32 
A1L1E C19 C20 SING N N 33 
A1L1E C21 N6  SING N N 34 
A1L1E C20 N6  SING N N 35 
A1L1E C15 H1  SING N N 36 
A1L1E C20 H2  SING N N 37 
A1L1E C20 H3  SING N N 38 
A1L1E C21 H4  SING N N 39 
A1L1E C21 H5  SING N N 40 
A1L1E C22 H6  SING N N 41 
A1L1E C22 H7  SING N N 42 
A1L1E C24 H8  SING N N 43 
A1L1E C24 H9  SING N N 44 
A1L1E C24 H10 SING N N 45 
A1L1E C12 H11 SING N N 46 
A1L1E C18 H12 SING N N 47 
A1L1E C19 H13 SING N N 48 
A1L1E C19 H14 SING N N 49 
A1L1E C23 H15 SING N N 50 
A1L1E C23 H16 SING N N 51 
A1L1E C23 H17 SING N N 52 
A1L1E C1  H18 SING N N 53 
A1L1E C1  H19 SING N N 54 
A1L1E C1  H20 SING N N 55 
A1L1E C11 H21 SING N N 56 
A1L1E C14 H22 SING N N 57 
A1L1E C2  H23 SING N N 58 
A1L1E C2  H24 SING N N 59 
A1L1E C5  H25 SING N N 60 
A1L1E C9  H26 SING N N 61 
A1L1E C9  H27 SING N N 62 
A1L1E N6  H28 SING N N 63 
# 
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 
A1L1E InChI            InChI                1.06  "InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3" 
A1L1E InChIKey         InChI                1.06  HXPQWNPLNIEJOW-UHFFFAOYSA-N                                                                                                                               
A1L1E SMILES_CANONICAL CACTVS               3.385 "CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5"                                                                                                       
A1L1E SMILES           CACTVS               3.385 "CCc1nn2c(C)cc(C)nc2c1Cc3ccc(cc3)c4oc(nn4)C5CCNCC5"                                                                                                       
A1L1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c2nc(cc(n2n1)C)C)Cc3ccc(cc3)c4nnc(o4)C5CCNCC5"                                                                                                     
A1L1E SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c2nc(cc(n2n1)C)C)Cc3ccc(cc3)c4nnc(o4)C5CCNCC5"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L1E 
_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        "2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1E "Create component" 2024-05-01 PDBJ 
A1L1E "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L1E 
_pdbx_chem_comp_synonyms.name         "2-[4-[(2-ethyl-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
