data_A1ETD
# 
_chem_comp.id                                    A1ETD 
_chem_comp.name                                  "(2S)-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-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                               "C22 H28 Cl2 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                        451.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ETD 
_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        9VSP 
_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 
A1ETD C13  C1  C  0 1 N N N N N N 91.712 86.106 67.182 -4.014 -2.365 -3.414 C13  A1ETD 1  
A1ETD C15  C2  C  0 1 N N N N N N 91.566 87.549 71.887 -4.081 -1.533 1.525  C15  A1ETD 2  
A1ETD C17  C3  C  0 1 N N N N N N 92.376 89.060 73.640 -5.825 -0.661 2.990  C17  A1ETD 3  
A1ETD C24  C4  C  0 1 N N N N N N 83.048 90.529 68.449 4.571  -0.105 0.105  C24  A1ETD 4  
A1ETD C26  C5  C  0 1 Y N N N N N 80.917 89.543 67.466 6.827  -1.116 0.301  C26  A1ETD 5  
A1ETD C01  C6  C  0 1 Y N N N N N 86.097 87.397 69.114 0.223  1.875  -0.279 C01  A1ETD 6  
A1ETD C02  C7  C  0 1 Y N N N N N 86.269 88.788 69.026 0.990  0.732  -0.076 C02  A1ETD 7  
A1ETD C03  C8  C  0 1 Y N N N N N 87.456 89.385 69.498 0.371  -0.496 0.125  C03  A1ETD 8  
A1ETD C04  C9  C  0 1 Y N N N N N 88.471 88.584 70.059 -0.995 -0.593 0.126  C04  A1ETD 9  
A1ETD C05  C10 C  0 1 Y N N N N N 88.296 87.194 70.148 -1.778 0.546  -0.075 C05  A1ETD 10 
A1ETD C06  C11 C  0 1 Y N N N N N 87.107 86.595 69.675 -1.152 1.789  -0.279 C06  A1ETD 11 
A1ETD C07  C12 C  0 1 N N N N N N 89.878 88.936 70.661 -1.890 -1.794 0.320  C07  A1ETD 12 
A1ETD C08  C13 C  0 1 N N S N N N 90.631 87.612 70.691 -3.331 -1.277 0.216  C08  A1ETD 13 
A1ETD C09  C14 C  0 1 N N N N N N 89.545 86.584 70.793 -3.207 0.206  -0.034 C09  A1ETD 14 
A1ETD C11  C15 C  0 1 N N N N N N 91.429 87.430 69.367 -4.054 -1.954 -0.950 C11  A1ETD 15 
A1ETD C12  C16 C  0 1 N N N N N N 90.852 86.325 68.454 -3.290 -1.688 -2.248 C12  A1ETD 16 
A1ETD C14  C17 C  0 1 N N N N N N 91.940 84.621 66.891 -3.249 -2.098 -4.712 C14  A1ETD 17 
A1ETD C16  C18 C  0 1 N N N N N N 91.219 88.806 72.978 -5.473 -0.854 1.501  C16  A1ETD 18 
A1ETD C18  C19 C  0 1 N N N N N N 93.548 88.667 72.607 -4.492 -0.642 3.759  C18  A1ETD 19 
A1ETD C19  C20 C  0 1 N N N N N N 92.845 87.740 71.482 -3.376 -0.825 2.709  C19  A1ETD 20 
A1ETD C23  C21 C  0 1 N N N N N N 84.096 89.744 69.270 3.069  -0.396 0.138  C23  A1ETD 21 
A1ETD C25  C22 C  0 1 N N N N N N 81.611 90.062 68.728 5.348  -1.403 0.333  C25  A1ETD 22 
A1ETD N27  N1  N  0 1 Y N N N N N 79.768 88.811 67.410 7.725  -1.414 1.258  N27  A1ETD 23 
A1ETD N28  N2  N  0 1 Y N N N N N 79.502 88.559 66.116 8.874  -1.003 0.842  N28  A1ETD 24 
A1ETD N29  N3  N  0 1 Y N N N N N 80.437 89.103 65.377 8.728  -0.469 -0.320 N29  A1ETD 25 
A1ETD N30  N4  N  0 1 Y N N N N N 81.327 89.718 66.182 7.490  -0.533 -0.668 N30  A1ETD 26 
A1ETD O10  O1  O  0 1 N N N N N N 89.635 85.508 71.281 -4.127 0.983  -0.176 O10  A1ETD 27 
A1ETD O22  O2  O  0 1 N N N N N N 85.246 89.591 68.456 2.344  0.816  -0.076 O22  A1ETD 28 
A1ETD CL20 CL1 CL 0 0 N N N N N N 84.596 86.654 68.515 0.998  3.409  -0.523 CL20 A1ETD 29 
A1ETD CL21 CL2 CL 0 0 N N N N N N 86.892 84.830 69.790 -2.111 3.214  -0.531 CL21 A1ETD 30 
A1ETD H1   H1  H  0 1 N N N N N N 91.197 86.561 66.323 -4.064 -3.439 -3.236 H1   A1ETD 31 
A1ETD H2   H2  H  0 1 N N N N N N 92.688 86.593 67.325 -5.023 -1.963 -3.497 H2   A1ETD 32 
A1ETD H3   H3  H  0 1 N N N N N N 91.431 86.596 72.419 -4.173 -2.602 1.713  H3   A1ETD 33 
A1ETD H5   H5  H  0 1 N N N N N N 92.440 90.124 73.910 -6.350 0.285  3.130  H5   A1ETD 34 
A1ETD H6   H6  H  0 1 N N N N N N 92.442 88.446 74.550 -6.445 -1.487 3.338  H6   A1ETD 35 
A1ETD H7   H7  H  0 1 N N N N N N 83.128 91.596 68.704 4.839  0.312  -0.866 H7   A1ETD 36 
A1ETD H8   H8  H  0 1 N N N N N N 83.262 90.390 67.379 4.820  0.610  0.888  H8   A1ETD 37 
A1ETD H9   H9  H  0 1 N N N N N N 87.587 90.455 69.430 0.971  -1.380 0.282  H9   A1ETD 38 
A1ETD H10  H10 H  0 1 N N N N N N 90.401 89.665 70.024 -1.699 -2.532 -0.459 H10  A1ETD 39 
A1ETD H11  H11 H  0 1 N N N N N N 89.773 89.345 71.677 -1.719 -2.234 1.303  H11  A1ETD 40 
A1ETD H12  H12 H  0 1 N N N N N N 91.413 88.382 68.816 -4.104 -3.028 -0.771 H12  A1ETD 41 
A1ETD H13  H13 H  0 1 N N N N N N 92.468 87.169 69.618 -5.064 -1.552 -1.033 H13  A1ETD 42 
A1ETD H14  H14 H  0 1 N N N N N N 89.835 86.613 68.149 -2.280 -2.089 -2.164 H14  A1ETD 43 
A1ETD H15  H15 H  0 1 N N N N N N 90.812 85.383 69.021 -3.240 -0.613 -2.426 H15  A1ETD 44 
A1ETD H16  H16 H  0 1 N N N N N N 92.552 84.514 65.984 -3.199 -1.024 -4.890 H16  A1ETD 45 
A1ETD H17  H17 H  0 1 N N N N N N 92.461 84.157 67.741 -2.240 -2.500 -4.628 H17  A1ETD 46 
A1ETD H18  H18 H  0 1 N N N N N N 90.970 84.124 66.739 -3.765 -2.581 -5.543 H18  A1ETD 47 
A1ETD H19  H19 H  0 1 N N N N N N 90.436 88.493 73.684 -5.420 0.109  0.993  H19  A1ETD 48 
A1ETD H20  H20 H  0 1 N N N N N N 90.886 89.702 72.434 -6.205 -1.502 1.017  H20  A1ETD 49 
A1ETD H22  H22 H  0 1 N N N N N N 93.974 89.571 72.148 -4.370 0.312  4.271  H22  A1ETD 50 
A1ETD H23  H23 H  0 1 N N N N N N 94.343 88.108 73.123 -4.465 -1.460 4.479  H23  A1ETD 51 
A1ETD H24  H24 H  0 1 N N N N N N 93.367 86.775 71.404 -2.578 -1.451 3.107  H24  A1ETD 52 
A1ETD H25  H25 H  0 1 N N N N N N 92.863 88.247 70.506 -2.984 0.142  2.396  H25  A1ETD 53 
A1ETD H26  H26 H  0 1 N N N N N N 84.353 90.302 70.183 2.821  -1.111 -0.646 H26  A1ETD 54 
A1ETD H27  H27 H  0 1 N N N N N N 83.696 88.757 69.544 2.802  -0.813 1.109  H27  A1ETD 55 
A1ETD H28  H28 H  0 1 N N N N N N 81.639 89.254 69.474 5.080  -1.820 1.304  H28  A1ETD 56 
A1ETD H29  H29 H  0 1 N N N N N N 81.034 90.909 69.127 5.099  -2.118 -0.451 H29  A1ETD 57 
A1ETD H30  H30 H  0 1 N N N N N N 79.220 88.514 68.192 7.541  -1.855 2.103  H30  A1ETD 58 
# 
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 
A1ETD C13 C12  SING N N 1  
A1ETD C13 C14  SING N N 2  
A1ETD C15 C08  SING N N 3  
A1ETD C15 C19  SING N N 4  
A1ETD C17 C16  SING N N 5  
A1ETD C17 C18  SING N N 6  
A1ETD C24 C23  SING N N 7  
A1ETD C24 C25  SING N N 8  
A1ETD C26 C25  SING N N 9  
A1ETD C26 N27  SING Y N 10 
A1ETD C26 N30  DOUB Y N 11 
A1ETD C01 C02  DOUB Y N 12 
A1ETD C01 C06  SING Y N 13 
A1ETD C01 CL20 SING N N 14 
A1ETD C02 C03  SING Y N 15 
A1ETD C02 O22  SING N N 16 
A1ETD C03 C04  DOUB Y N 17 
A1ETD C04 C05  SING Y N 18 
A1ETD C04 C07  SING N N 19 
A1ETD C05 C06  DOUB Y N 20 
A1ETD C05 C09  SING N N 21 
A1ETD C06 CL21 SING N N 22 
A1ETD C07 C08  SING N N 23 
A1ETD C08 C09  SING N N 24 
A1ETD C08 C11  SING N N 25 
A1ETD C09 O10  DOUB N N 26 
A1ETD C11 C12  SING N N 27 
A1ETD C18 C19  SING N N 28 
A1ETD C23 O22  SING N N 29 
A1ETD N27 N28  SING Y N 30 
A1ETD N28 N29  DOUB Y N 31 
A1ETD N29 N30  SING Y N 32 
A1ETD C13 H1   SING N N 33 
A1ETD C13 H2   SING N N 34 
A1ETD C15 H3   SING N N 35 
A1ETD C17 H5   SING N N 36 
A1ETD C17 H6   SING N N 37 
A1ETD C24 H7   SING N N 38 
A1ETD C24 H8   SING N N 39 
A1ETD C03 H9   SING N N 40 
A1ETD C07 H10  SING N N 41 
A1ETD C07 H11  SING N N 42 
A1ETD C11 H12  SING N N 43 
A1ETD C11 H13  SING N N 44 
A1ETD C12 H14  SING N N 45 
A1ETD C12 H15  SING N N 46 
A1ETD C14 H16  SING N N 47 
A1ETD C14 H17  SING N N 48 
A1ETD C14 H18  SING N N 49 
A1ETD C16 H19  SING N N 50 
A1ETD C16 H20  SING N N 51 
A1ETD C18 H22  SING N N 52 
A1ETD C18 H23  SING N N 53 
A1ETD C19 H24  SING N N 54 
A1ETD C19 H25  SING N N 55 
A1ETD C23 H26  SING N N 56 
A1ETD C23 H27  SING N N 57 
A1ETD C25 H28  SING N N 58 
A1ETD C25 H29  SING N N 59 
A1ETD N27 H30  SING N N 60 
A1ETD C15 C16  SING N N 61 
# 
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 
A1ETD InChI            InChI                1.06  "InChI=1S/C22H28Cl2N4O2/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(19(23)20(24)18(14)21(22)29)30-11-6-9-17-25-27-28-26-17/h12,15H,2-11,13H2,1H3,(H,25,26,27,28)/t22-/m0/s1" 
A1ETD InChIKey         InChI                1.06  ZGKIUQSJMFBDGB-QFIPXVFZSA-N                                                                                                                                             
A1ETD SMILES_CANONICAL CACTVS               3.385 "CCCC[C@]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4"                                                                                                               
A1ETD SMILES           CACTVS               3.385 "CCCC[C]1(Cc2cc(OCCCc3[nH]nnn3)c(Cl)c(Cl)c2C1=O)C4CCCC4"                                                                                                                
A1ETD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCc3[nH]nnn3)C4CCCC4"                                                                                                               
A1ETD SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCc3[nH]nnn3)C4CCCC4"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ETD 
_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-6,7-bis(chloranyl)-2-cyclopentyl-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 
A1ETD "Create component" 2025-07-10 PDBC 
A1ETD "Initial release"  2025-09-17 RCSB 
# 
