data_A1L5Q
# 
_chem_comp.id                                    A1L5Q 
_chem_comp.name                                  "ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        448.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L5Q 
_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        9KDE 
_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 
A1L5Q C11 C1  C 0 1 N N N N N N 152.007 127.468 176.962 -2.547 1.640  -0.789 C11 A1L5Q 1  
A1L5Q C12 C2  C 0 1 N N N N N N 152.015 127.254 175.520 -3.527 1.781  0.377  C12 A1L5Q 2  
A1L5Q C13 C3  C 0 1 N N N N N N 152.220 128.883 177.337 -2.239 0.159  -1.023 C13 A1L5Q 3  
A1L5Q C14 C4  C 0 1 N N N N N N 151.059 128.187 174.780 -4.836 1.064  0.030  C14 A1L5Q 4  
A1L5Q C15 C5  C 0 1 N N N N N N 151.269 129.830 176.619 -3.533 -0.576 -1.386 C15 A1L5Q 5  
A1L5Q C16 C6  C 0 1 Y N N N N N 153.193 126.583 177.622 -1.271 2.373  -0.464 C16 A1L5Q 6  
A1L5Q C17 C7  C 0 1 Y N N N N N 153.067 126.100 178.981 -1.285 3.760  -0.314 C17 A1L5Q 7  
A1L5Q C18 C8  C 0 1 Y N N N N N 155.492 125.437 177.496 0.996  2.328  -0.030 C18 A1L5Q 8  
A1L5Q C19 C9  C 0 1 N N N N N N 150.802 130.716 174.235 -5.154 -1.350 0.277  C19 A1L5Q 9  
A1L5Q C20 C10 C 0 1 Y N N N N N 156.709 125.010 176.995 2.303  1.868  0.174  C20 A1L5Q 10 
A1L5Q C21 C11 C 0 1 Y N N N N N 154.141 125.297 179.579 -0.123 4.415  -0.019 C21 A1L5Q 11 
A1L5Q C22 C12 C 0 1 Y N N N N N 157.350 124.269 177.998 3.098  2.987  0.447  C22 A1L5Q 12 
A1L5Q C23 C13 C 0 1 Y N N N N N 157.206 125.319 175.582 2.757  0.459  0.113  C23 A1L5Q 13 
A1L5Q C24 C14 C 0 1 N N N N N N 158.718 123.592 177.916 4.578  2.962  0.730  C24 A1L5Q 14 
A1L5Q C25 C15 C 0 1 Y N N N N N 157.836 124.234 174.710 3.655  0.056  -0.876 C25 A1L5Q 15 
A1L5Q C26 C16 C 0 1 Y N N N N N 157.040 126.730 175.028 2.295  -0.467 1.047  C26 A1L5Q 16 
A1L5Q C27 C17 C 0 1 N N N N N N 150.745 130.838 171.895 -5.574 -3.672 0.634  C27 A1L5Q 17 
A1L5Q C28 C18 C 0 1 Y N N N N N 158.317 124.565 173.300 4.075  -1.257 -0.927 C28 A1L5Q 18 
A1L5Q C29 C19 C 0 1 Y N N N N N 157.516 127.060 173.616 2.723  -1.778 0.985  C29 A1L5Q 19 
A1L5Q C30 C20 C 0 1 Y N N N N N 158.154 125.979 172.752 3.609  -2.173 -0.001 C30 A1L5Q 20 
A1L5Q C31 C21 C 0 1 N N N N N N 150.187 130.085 170.689 -5.116 -5.034 0.109  C31 A1L5Q 21 
A1L5Q C32 C22 C 0 1 N N N N N N 158.628 126.315 171.343 4.071  -3.606 -0.064 C32 A1L5Q 22 
A1L5Q F01 F1  F 0 1 N N N N N N 157.605 126.117 170.462 5.224  -3.758 0.714  F01 A1L5Q 23 
A1L5Q F02 F2  F 0 1 N N N N N N 159.682 125.513 171.013 3.063  -4.443 0.427  F02 A1L5Q 24 
A1L5Q F03 F3  F 0 1 N N N N N N 159.016 127.622 171.292 4.355  -3.947 -1.391 F03 A1L5Q 25 
A1L5Q N07 N1  N 0 1 N N N N N N 151.333 129.676 175.095 -4.530 -0.325 -0.337 N07 A1L5Q 26 
A1L5Q N08 N2  N 0 1 Y N N N N N 154.368 126.278 176.866 -0.149 1.701  -0.318 N08 A1L5Q 27 
A1L5Q N09 N3  N 0 1 Y N N N N N 155.374 124.980 178.780 1.029  3.690  0.121  N09 A1L5Q 28 
A1L5Q N10 N4  N 0 1 Y N N N N N 156.536 124.252 179.087 2.346  4.059  0.415  N10 A1L5Q 29 
A1L5Q O04 O1  O 0 1 N N N N N N 150.126 130.377 173.060 -4.865 -2.619 -0.069 O04 A1L5Q 30 
A1L5Q O05 O2  O 0 1 N N N N N N 150.936 131.853 174.530 -5.977 -1.129 1.143  O05 A1L5Q 31 
A1L5Q O06 O3  O 0 1 N N N N N N 154.032 124.903 180.691 -0.111 5.759  0.131  O06 A1L5Q 32 
A1L5Q H1  H1  H 0 1 N N N N N N 151.054 127.117 177.384 -2.990 2.065  -1.689 H1  A1L5Q 33 
A1L5Q H2  H2  H 0 1 N N N N N N 151.719 126.214 175.317 -3.095 1.334  1.273  H2  A1L5Q 34 
A1L5Q H3  H3  H 0 1 N N N N N N 153.035 127.425 175.145 -3.727 2.837  0.559  H3  A1L5Q 35 
A1L5Q H4  H4  H 0 1 N N N N N N 153.253 129.163 177.084 -1.523 0.060  -1.838 H4  A1L5Q 36 
A1L5Q H5  H5  H 0 1 N N N N N N 152.068 128.987 178.421 -1.818 -0.273 -0.115 H5  A1L5Q 37 
A1L5Q H6  H6  H 0 1 N N N N N N 150.028 127.946 175.078 -5.500 1.077  0.893  H6  A1L5Q 38 
A1L5Q H7  H7  H 0 1 N N N N N N 151.175 128.027 173.698 -5.315 1.567  -0.810 H7  A1L5Q 39 
A1L5Q H8  H8  H 0 1 N N N N N N 151.535 130.865 176.881 -3.907 -0.207 -2.342 H8  A1L5Q 40 
A1L5Q H9  H9  H 0 1 N N N N N N 150.242 129.620 176.953 -3.337 -1.646 -1.459 H9  A1L5Q 41 
A1L5Q H10 H10 H 0 1 N N N N N N 152.182 126.331 179.556 -2.207 4.312  -0.430 H10 A1L5Q 42 
A1L5Q H12 H12 H 0 1 N N N N N N 158.938 123.092 178.871 5.129  3.063  -0.205 H12 A1L5Q 43 
A1L5Q H13 H13 H 0 1 N N N N N N 158.711 122.848 177.106 4.835  3.788  1.394  H13 A1L5Q 44 
A1L5Q H14 H14 H 0 1 N N N N N N 159.490 124.349 177.712 4.841  2.018  1.207  H14 A1L5Q 45 
A1L5Q H15 H15 H 0 1 N N N N N N 157.941 123.230 175.093 4.020  0.770  -1.599 H15 A1L5Q 46 
A1L5Q H16 H16 H 0 1 N N N N N N 156.585 127.498 175.636 1.603  -0.160 1.818  H16 A1L5Q 47 
A1L5Q H17 H17 H 0 1 N N N N N N 151.829 130.667 171.964 -6.646 -3.561 0.469  H17 A1L5Q 48 
A1L5Q H18 H18 H 0 1 N N N N N N 150.550 131.914 171.778 -5.362 -3.604 1.701  H18 A1L5Q 49 
A1L5Q H19 H19 H 0 1 N N N N N N 158.773 123.798 172.691 4.770  -1.571 -1.692 H19 A1L5Q 50 
A1L5Q H20 H20 H 0 1 N N N N N N 157.400 128.061 173.228 2.365  -2.496 1.708  H20 A1L5Q 51 
A1L5Q H21 H21 H 0 1 N N N N N N 150.674 130.448 169.772 -5.649 -5.825 0.637  H21 A1L5Q 52 
A1L5Q H22 H22 H 0 1 N N N N N N 150.382 129.009 170.806 -5.329 -5.102 -0.958 H22 A1L5Q 53 
A1L5Q H23 H23 H 0 1 N N N N N N 149.103 130.256 170.620 -4.045 -5.146 0.273  H23 A1L5Q 54 
A1L5Q H11 H11 H 0 1 N N N N N N 153.200 125.190 181.049 -0.975 6.176  0.011  H11 A1L5Q 55 
# 
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 
A1L5Q F01 C32 SING N N 1  
A1L5Q C31 C27 SING N N 2  
A1L5Q F02 C32 SING N N 3  
A1L5Q F03 C32 SING N N 4  
A1L5Q C32 C30 SING N N 5  
A1L5Q C27 O04 SING N N 6  
A1L5Q C30 C28 DOUB Y N 7  
A1L5Q C30 C29 SING Y N 8  
A1L5Q O04 C19 SING N N 9  
A1L5Q C28 C25 SING Y N 10 
A1L5Q C29 C26 DOUB Y N 11 
A1L5Q C19 O05 DOUB N N 12 
A1L5Q C19 N07 SING N N 13 
A1L5Q C25 C23 DOUB Y N 14 
A1L5Q C14 N07 SING N N 15 
A1L5Q C14 C12 SING N N 16 
A1L5Q C26 C23 SING Y N 17 
A1L5Q N07 C15 SING N N 18 
A1L5Q C12 C11 SING N N 19 
A1L5Q C23 C20 SING N N 20 
A1L5Q C15 C13 SING N N 21 
A1L5Q N08 C18 SING Y N 22 
A1L5Q N08 C16 DOUB Y N 23 
A1L5Q C11 C13 SING N N 24 
A1L5Q C11 C16 SING N N 25 
A1L5Q C20 C18 DOUB Y N 26 
A1L5Q C20 C22 SING Y N 27 
A1L5Q C18 N09 SING Y N 28 
A1L5Q C16 C17 SING Y N 29 
A1L5Q C24 C22 SING N N 30 
A1L5Q C22 N10 DOUB Y N 31 
A1L5Q N09 N10 SING Y N 32 
A1L5Q N09 C21 SING Y N 33 
A1L5Q C17 C21 DOUB Y N 34 
A1L5Q C21 O06 SING N N 35 
A1L5Q C11 H1  SING N N 36 
A1L5Q C12 H2  SING N N 37 
A1L5Q C12 H3  SING N N 38 
A1L5Q C13 H4  SING N N 39 
A1L5Q C13 H5  SING N N 40 
A1L5Q C14 H6  SING N N 41 
A1L5Q C14 H7  SING N N 42 
A1L5Q C15 H8  SING N N 43 
A1L5Q C15 H9  SING N N 44 
A1L5Q C17 H10 SING N N 45 
A1L5Q C24 H12 SING N N 46 
A1L5Q C24 H13 SING N N 47 
A1L5Q C24 H14 SING N N 48 
A1L5Q C25 H15 SING N N 49 
A1L5Q C26 H16 SING N N 50 
A1L5Q C27 H17 SING N N 51 
A1L5Q C27 H18 SING N N 52 
A1L5Q C28 H19 SING N N 53 
A1L5Q C29 H20 SING N N 54 
A1L5Q C31 H21 SING N N 55 
A1L5Q C31 H22 SING N N 56 
A1L5Q C31 H23 SING N N 57 
A1L5Q O06 H11 SING N N 58 
# 
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 
A1L5Q InChI            InChI                1.06  "InChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,12,14,30H,3,8-11H2,1-2H3" 
A1L5Q InChIKey         InChI                1.06  JCCIFATWQJZIDU-UHFFFAOYSA-N                                                                                                                               
A1L5Q SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2"                                                                                               
A1L5Q SMILES           CACTVS               3.385 "CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2"                                                                                               
A1L5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CCC(CC1)c2cc(n3c(n2)c(c(n3)C)c4ccc(cc4)C(F)(F)F)O"                                                                                             
A1L5Q SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CCC(CC1)c2cc(n3c(n2)c(c(n3)C)c4ccc(cc4)C(F)(F)F)O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L5Q 
_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        "ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L5Q "Create component" 2024-11-08 PDBJ 
A1L5Q "Initial release"  2025-10-08 RCSB 
# 
