data_A1ETE
# 
_chem_comp.id                                    A1ETE 
_chem_comp.name                                  "(2S)-2-butyl-2-cyclohexyl-6,7-bis(fluoranyl)-5-[3-(1H-1,2,3,4-tetrazol-5-yl)propoxy]-3H-inden-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-10 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        432.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ETE 
_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        9VSR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ETE C10 C1  C 0 1 N N N N N N 91.899  86.631 110.190 -6.215 2.277  0.893  C10 A1ETE 1  
A1ETE C13 C2  C 0 1 N N N N N N 91.111  86.074 113.010 -3.297 2.346  0.645  C13 A1ETE 2  
A1ETE C15 C3  C 0 1 Y N N N N N 95.293  86.001 113.810 -0.868 -0.091 0.228  C15 A1ETE 3  
A1ETE C17 C4  C 0 1 Y N N N N N 97.568  86.593 114.487 1.151  -0.116 -1.061 C17 A1ETE 4  
A1ETE C20 C5  C 0 1 N N N N N N 100.890 87.703 114.845 4.704  0.125  -0.124 C20 A1ETE 5  
A1ETE C21 C6  C 0 1 N N N N N N 102.188 86.818 114.899 5.443  0.276  1.207  C21 A1ETE 6  
A1ETE C22 C7  C 0 1 Y N N N N N 102.667 86.722 116.373 6.928  0.319  0.955  C22 A1ETE 7  
A1ETE O01 O1  O 0 1 N N N N N N 94.466  83.017 112.077 -3.952 -0.391 -1.440 O01 A1ETE 8  
A1ETE C02 C8  C 0 1 N N N N N N 94.558  83.999 112.733 -3.054 -0.276 -0.632 C02 A1ETE 9  
A1ETE C03 C9  C 0 1 N N S N N N 93.300  85.059 113.358 -3.219 -0.141 0.862  C03 A1ETE 10 
A1ETE C04 C10 C 0 1 N N N N N N 92.512  84.493 114.620 -3.914 -1.380 1.432  C04 A1ETE 11 
A1ETE C05 C11 C 0 1 N N N N N N 93.368  83.687 115.639 -3.080 -2.623 1.116  C05 A1ETE 12 
A1ETE C06 C12 C 0 1 N N N N N N 92.924  84.031 117.083 -3.775 -3.861 1.686  C06 A1ETE 13 
A1ETE C07 C13 C 0 1 N N N N N N 91.392  84.100 117.154 -2.941 -5.104 1.371  C07 A1ETE 14 
A1ETE C08 C14 C 0 1 N N N N N N 92.324  85.371 112.336 -4.023 1.117  1.195  C08 A1ETE 15 
A1ETE C09 C15 C 0 1 N N N N N N 92.913  86.331 111.253 -5.411 1.019  0.560  C09 A1ETE 16 
A1ETE C11 C16 C 0 1 N N N N N N 90.762  87.378 110.834 -5.489 3.507  0.344  C11 A1ETE 17 
A1ETE C12 C17 C 0 1 N N N N N N 90.096  86.546 111.927 -4.101 3.605  0.979  C12 A1ETE 18 
A1ETE C14 C18 C 0 1 N N N N N N 94.102  86.140 113.672 -1.794 -0.027 1.420  C14 A1ETE 19 
A1ETE C16 C19 C 0 1 Y N N N N N 96.405  86.892 114.434 0.498  -0.036 0.163  C16 A1ETE 20 
A1ETE O18 O2  O 0 1 N N N N N N 98.463  87.504 115.082 2.506  -0.060 -1.112 O18 A1ETE 21 
A1ETE C19 C20 C 0 1 N N N N N N 99.677  86.904 115.449 3.196  0.081  0.132  C19 A1ETE 22 
A1ETE N23 N1  N 0 1 Y N N N N N 103.368 85.693 116.942 7.783  1.281  1.350  N23 A1ETE 23 
A1ETE N24 N2  N 0 1 Y N N N N N 103.571 86.065 118.305 8.956  0.941  0.936  N24 A1ETE 24 
A1ETE N25 N3  N 0 1 Y N N N N N 102.972 87.291 118.448 8.866  -0.179 0.307  N25 A1ETE 25 
A1ETE N26 N4  N 0 1 Y N N N N N 102.488 87.586 117.303 7.640  -0.575 0.312  N26 A1ETE 26 
A1ETE C27 C21 C 0 1 Y N N N N N 97.995  85.725 114.146 0.417  -0.252 -2.235 C27 A1ETE 27 
A1ETE C29 C22 C 0 1 Y N N N N N 97.430  84.839 113.623 -0.960 -0.316 -2.182 C29 A1ETE 28 
A1ETE C31 C23 C 0 1 Y N N N N N 95.982  84.782 113.342 -1.620 -0.234 -0.941 C31 A1ETE 29 
A1ETE F28 F1  F 0 1 N N N N N N 99.332  85.622 114.330 1.053  -0.330 -3.424 F28 A1ETE 30 
A1ETE F30 F2  F 0 1 N N N N N N 98.160  83.761 113.235 -1.675 -0.449 -3.321 F30 A1ETE 31 
A1ETE H1  H1  H 0 1 N N N N N N 92.354  87.250 109.403 -7.204 2.207  0.441  H1  A1ETE 32 
A1ETE H2  H2  H 0 1 N N N N N N 91.529  85.693 109.751 -6.316 2.368  1.975  H2  A1ETE 33 
A1ETE H3  H3  H 0 1 N N N N N N 90.614  85.368 113.691 -2.308 2.417  1.098  H3  A1ETE 34 
A1ETE H4  H4  H 0 1 N N N N N N 91.466  86.945 113.580 -3.196 2.256  -0.436 H4  A1ETE 35 
A1ETE H5  H5  H 0 1 N N N N N N 101.049 88.622 115.429 4.939  0.973  -0.768 H5  A1ETE 36 
A1ETE H6  H6  H 0 1 N N N N N N 100.670 87.966 113.800 5.017  -0.799 -0.611 H6  A1ETE 37 
A1ETE H7  H7  H 0 1 N N N N N N 101.965 85.811 114.516 5.130  1.199  1.694  H7  A1ETE 38 
A1ETE H8  H8  H 0 1 N N N N N N 102.975 87.278 114.284 5.209  -0.572 1.851  H8  A1ETE 39 
A1ETE H11 H11 H 0 1 N N N N N N 92.067  85.347 115.152 -4.016 -1.274 2.512  H11 A1ETE 40 
A1ETE H12 H12 H 0 1 N N N N N N 91.713  83.833 114.252 -4.902 -1.481 0.982  H12 A1ETE 41 
A1ETE H13 H13 H 0 1 N N N N N N 93.230  82.610 115.461 -2.979 -2.728 0.036  H13 A1ETE 42 
A1ETE H14 H14 H 0 1 N N N N N N 94.429  83.947 115.511 -2.092 -2.522 1.566  H14 A1ETE 43 
A1ETE H15 H15 H 0 1 N N N N N N 93.287  83.254 117.771 -3.877 -3.756 2.766  H15 A1ETE 44 
A1ETE H16 H16 H 0 1 N N N N N N 93.347  85.004 117.373 -4.763 -3.963 1.237  H16 A1ETE 45 
A1ETE H17 H17 H 0 1 N N N N N N 91.083  84.344 118.181 -3.437 -5.987 1.777  H17 A1ETE 46 
A1ETE H18 H18 H 0 1 N N N N N N 91.028  84.878 116.467 -2.840 -5.210 0.291  H18 A1ETE 47 
A1ETE H19 H19 H 0 1 N N N N N N 90.967  83.127 116.865 -1.954 -5.003 1.820  H19 A1ETE 48 
A1ETE H20 H20 H 0 1 N N N N N N 91.976  84.451 111.844 -4.124 1.208  2.277  H20 A1ETE 49 
A1ETE H21 H21 H 0 1 N N N N N N 93.790  85.855 110.789 -5.929 0.143  0.952  H21 A1ETE 50 
A1ETE H22 H22 H 0 1 N N N N N N 93.218  87.272 111.734 -5.311 0.928  -0.521 H22 A1ETE 51 
A1ETE H23 H23 H 0 1 N N N N N N 91.150  88.307 111.278 -5.388 3.415  -0.738 H23 A1ETE 52 
A1ETE H24 H24 H 0 1 N N N N N N 90.014  87.623 110.065 -6.062 4.403  0.581  H24 A1ETE 53 
A1ETE H25 H25 H 0 1 N N N N N N 89.633  85.661 111.466 -4.201 3.696  2.060  H25 A1ETE 54 
A1ETE H26 H26 H 0 1 N N N N N N 89.319  87.155 112.412 -3.583 4.481  0.587  H26 A1ETE 55 
A1ETE H27 H27 H 0 1 N N N N N N 93.721  86.550 114.619 -1.590 -0.856 2.098  H27 A1ETE 56 
A1ETE H28 H28 H 0 1 N N N N N N 93.962  86.879 112.870 -1.670 0.922  1.940  H28 A1ETE 57 
A1ETE H29 H29 H 0 1 N N N N N N 96.112  87.845 114.848 1.074  0.071  1.071  H29 A1ETE 58 
A1ETE H30 H30 H 0 1 N N N N N N 99.699  85.871 115.071 2.962  -0.767 0.775  H30 A1ETE 59 
A1ETE H31 H31 H 0 1 N N N N N N 99.759  86.895 116.546 2.883  1.005  0.618  H31 A1ETE 60 
A1ETE H32 H32 H 0 1 N N N N N N 103.675 84.853 116.495 7.558  2.080  1.852  H32 A1ETE 61 
# 
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 
A1ETE C10 C09 SING N N 1  
A1ETE C10 C11 SING N N 2  
A1ETE C13 C08 SING N N 3  
A1ETE C13 C12 SING N N 4  
A1ETE C15 C14 SING N N 5  
A1ETE C15 C16 DOUB Y N 6  
A1ETE C15 C31 SING Y N 7  
A1ETE C17 C16 SING Y N 8  
A1ETE C17 O18 SING N N 9  
A1ETE C17 C27 DOUB Y N 10 
A1ETE C20 C21 SING N N 11 
A1ETE C20 C19 SING N N 12 
A1ETE C21 C22 SING N N 13 
A1ETE C22 N23 SING Y N 14 
A1ETE C22 N26 DOUB Y N 15 
A1ETE O01 C02 DOUB N N 16 
A1ETE C03 C04 SING N N 17 
A1ETE C03 C08 SING N N 18 
A1ETE C03 C14 SING N N 19 
A1ETE C04 C05 SING N N 20 
A1ETE C05 C06 SING N N 21 
A1ETE C06 C07 SING N N 22 
A1ETE C08 C09 SING N N 23 
A1ETE C11 C12 SING N N 24 
A1ETE O18 C19 SING N N 25 
A1ETE N23 N24 SING Y N 26 
A1ETE N24 N25 DOUB Y N 27 
A1ETE N25 N26 SING Y N 28 
A1ETE C27 C29 SING Y N 29 
A1ETE C27 F28 SING N N 30 
A1ETE C29 C31 DOUB Y N 31 
A1ETE C29 F30 SING N N 32 
A1ETE C31 C02 SING N N 33 
A1ETE C10 H1  SING N N 34 
A1ETE C10 H2  SING N N 35 
A1ETE C13 H3  SING N N 36 
A1ETE C13 H4  SING N N 37 
A1ETE C20 H5  SING N N 38 
A1ETE C20 H6  SING N N 39 
A1ETE C21 H7  SING N N 40 
A1ETE C21 H8  SING N N 41 
A1ETE C04 H11 SING N N 42 
A1ETE C04 H12 SING N N 43 
A1ETE C05 H13 SING N N 44 
A1ETE C05 H14 SING N N 45 
A1ETE C06 H15 SING N N 46 
A1ETE C06 H16 SING N N 47 
A1ETE C07 H17 SING N N 48 
A1ETE C07 H18 SING N N 49 
A1ETE C07 H19 SING N N 50 
A1ETE C08 H20 SING N N 51 
A1ETE C09 H21 SING N N 52 
A1ETE C09 H22 SING N N 53 
A1ETE C11 H23 SING N N 54 
A1ETE C11 H24 SING N N 55 
A1ETE C12 H25 SING N N 56 
A1ETE C12 H26 SING N N 57 
A1ETE C14 H27 SING N N 58 
A1ETE C14 H28 SING N N 59 
A1ETE C16 H29 SING N N 60 
A1ETE C19 H30 SING N N 61 
A1ETE C19 H31 SING N N 62 
A1ETE N23 H32 SING N N 63 
A1ETE C02 C03 SING N N 64 
# 
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 
A1ETE InChI            InChI                1.06  "InChI=1S/C23H30F2N4O2/c1-2-3-11-23(16-8-5-4-6-9-16)14-15-13-17(20(24)21(25)19(15)22(23)30)31-12-7-10-18-26-28-29-27-18/h13,16H,2-12,14H2,1H3,(H,26,27,28,29)/t23-/m0/s1" 
A1ETE InChIKey         InChI                1.06  DZJNIVKWDLDGEH-QHCPKHFHSA-N                                                                                                                                               
A1ETE SMILES_CANONICAL CACTVS               3.385 "CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4"                                                                                                                  
A1ETE SMILES           CACTVS               3.385 "CCCC[C]1(Cc2cc(OCCCc3[nH]nnn3)c(F)c(F)c2C1=O)C4CCCCC4"                                                                                                                   
A1ETE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@]1(Cc2cc(c(c(c2C1=O)F)F)OCCCc3[nH]nnn3)C4CCCCC4"                                                                                                                  
A1ETE SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC1(Cc2cc(c(c(c2C1=O)F)F)OCCCc3[nH]nnn3)C4CCCCC4"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ETE 
_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~{S})-2-butyl-2-cyclohexyl-6,7-bis(fluoranyl)-5-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)propoxy]-3~{H}-inden-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ETE "Create component" 2025-07-10 PDBC 
A1ETE "Initial release"  2025-09-17 RCSB 
# 
