data_A1BKS
# 
_chem_comp.id                                    A1BKS 
_chem_comp.name                                  VU6007678 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 F N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        484.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKS 
_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        9EJZ 
_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 
A1BKS C5  C1  C 0 1 N N R N N N 132.895 129.996 131.826 4.472  1.380  -0.754 C5  A1BKS 1  
A1BKS C6  C2  C 0 1 N N N N N N 132.987 129.783 133.351 5.037  0.847  -2.088 C6  A1BKS 2  
A1BKS C7  C3  C 0 1 N N N N N N 131.552 129.988 133.836 6.284  0.061  -1.629 C7  A1BKS 3  
A1BKS C8  C4  C 0 1 Y N N N N N 130.738 129.506 132.672 5.985  -0.359 -0.206 C8  A1BKS 4  
A1BKS C10 C5  C 0 1 Y N N N N N 130.915 129.154 130.297 4.499  0.185  1.591  C10 A1BKS 5  
A1BKS C13 C6  C 0 1 Y N N N N N 129.423 129.105 132.603 6.579  -1.330 0.588  C13 A1BKS 6  
A1BKS C15 C7  C 0 1 N N N N N N 134.628 129.951 130.036 2.314  0.277  -1.001 C15 A1BKS 7  
A1BKS C17 C8  C 0 1 N N N N N N 134.490 131.448 129.881 0.807  0.305  -1.002 C17 A1BKS 8  
A1BKS C21 C9  C 0 1 N N N N N N 135.729 133.572 129.327 -1.259 -1.020 -1.469 C21 A1BKS 9  
A1BKS C22 C10 C 0 1 N N N N N N 135.859 132.070 129.576 0.272  -1.062 -1.436 C22 A1BKS 10 
A1BKS C26 C11 C 0 1 Y N N N N N 134.220 136.468 128.623 -4.459 -0.897 0.184  C26 A1BKS 11 
A1BKS C28 C12 C 0 1 Y N N N N N 132.517 137.970 129.396 -6.318 0.575  0.470  C28 A1BKS 12 
A1BKS C1  C13 C 0 1 N N N N N N 135.575 126.051 132.007 1.509  4.355  1.058  C1  A1BKS 13 
A1BKS C11 C14 C 0 1 Y N N N N N 129.584 128.756 130.262 5.090  -0.782 2.380  C11 A1BKS 14 
A1BKS C12 C15 C 0 1 Y N N N N N 128.824 128.730 131.425 6.131  -1.541 1.879  C12 A1BKS 15 
A1BKS C18 C16 C 0 1 N N N N N N 133.522 131.772 128.742 0.302  0.628  0.406  C18 A1BKS 16 
A1BKS C19 C17 C 0 1 N N N N N N 133.410 133.276 128.595 -1.229 0.689  0.394  C19 A1BKS 17 
A1BKS C2  C18 C 0 1 N N N N N N 135.399 127.537 131.901 2.379  3.115  0.842  C2  A1BKS 18 
A1BKS C27 C19 C 0 1 Y N N N N N 132.914 136.931 128.565 -5.054 0.124  0.866  C27 A1BKS 19 
A1BKS C29 C20 C 0 1 Y N N N N N 133.454 138.529 130.281 -6.962 -0.029 -0.627 C29 A1BKS 20 
A1BKS C3  C21 C 0 1 N N N N N N 134.100 127.889 131.190 2.299  2.684  -0.624 C3  A1BKS 21 
A1BKS C30 C22 C 0 1 Y N N N N N 134.764 138.065 130.339 -6.330 -1.070 -1.303 C30 A1BKS 22 
A1BKS C31 C23 C 0 1 Y N N N N N 135.147 137.025 129.502 -5.096 -1.493 -0.897 C31 A1BKS 23 
A1BKS C34 C24 C 0 1 Y N N N N N 131.323 138.697 129.643 -7.222 1.614  0.954  C34 A1BKS 24 
A1BKS C9  C25 C 0 1 Y N N N N N 131.491 129.528 131.508 4.945  0.398  0.297  C9  A1BKS 25 
A1BKS F14 F1  F 0 1 N N N N N N 128.721 129.035 133.755 7.596  -2.072 0.098  F14 A1BKS 26 
A1BKS N20 N1  N 0 1 N N N N N N 134.740 133.813 128.258 -1.748 -0.569 -0.160 N20 A1BKS 27 
A1BKS N32 N2  N 0 1 Y N N N N N 132.803 139.505 130.968 -8.165 0.609  -0.779 N32 A1BKS 28 
A1BKS N33 N3  N 0 1 Y N N N N N 131.499 139.608 130.580 -8.284 1.600  0.201  N33 A1BKS 29 
A1BKS N4  N4  N 0 1 N N N N N N 133.916 129.330 130.998 3.008  1.414  -0.799 N4  A1BKS 30 
A1BKS O16 O1  O 0 1 N N N N N N 135.331 129.325 129.263 2.901  -0.768 -1.183 O16 A1BKS 31 
A1BKS O24 O2  O 0 1 N N N N N N 136.090 135.511 127.113 -2.717 -1.107 2.045  O24 A1BKS 32 
A1BKS O25 O3  O 0 1 N N N N N N 133.735 135.141 126.457 -2.747 -2.796 0.204  O25 A1BKS 33 
A1BKS S23 S1  S 0 1 N N N N N N 134.735 135.240 127.473 -2.864 -1.462 0.677  S23 A1BKS 34 
A1BKS H1  H1  H 0 1 N N N N N N 132.944 131.079 131.637 4.867  2.375  -0.546 H1  A1BKS 35 
A1BKS H2  H2  H 0 1 N N N N N N 133.338 128.767 133.584 4.320  0.187  -2.576 H2  A1BKS 36 
A1BKS H3  H3  H 0 1 N N N N N N 133.664 130.519 133.809 5.318  1.670  -2.746 H3  A1BKS 37 
A1BKS H4  H4  H 0 1 N N N N N N 131.353 131.049 134.047 6.431  -0.815 -2.260 H4  A1BKS 38 
A1BKS H5  H5  H 0 1 N N N N N N 131.349 129.390 134.737 7.166  0.701  -1.659 H5  A1BKS 39 
A1BKS H6  H6  H 0 1 N N N N N N 131.500 129.173 129.389 3.685  0.776  1.984  H6  A1BKS 40 
A1BKS H7  H7  H 0 1 N N N N N N 134.101 131.877 130.817 0.458  1.068  -1.697 H7  A1BKS 41 
A1BKS H8  H8  H 0 1 N N N N N N 136.705 133.978 129.022 -1.589 -0.325 -2.242 H8  A1BKS 42 
A1BKS H9  H9  H 0 1 N N N N N N 135.398 134.069 130.251 -1.647 -2.016 -1.684 H9  A1BKS 43 
A1BKS H10 H10 H 0 1 N N N N N N 136.281 131.591 128.680 0.651  -1.302 -2.430 H10 A1BKS 44 
A1BKS H11 H11 H 0 1 N N N N N N 136.530 131.903 130.432 0.600  -1.823 -0.728 H11 A1BKS 45 
A1BKS H12 H12 H 0 1 N N N N N N 136.520 125.829 132.524 1.565  4.662  2.102  H12 A1BKS 46 
A1BKS H13 H13 H 0 1 N N N N N N 134.737 125.622 132.576 1.867  5.165  0.421  H13 A1BKS 47 
A1BKS H14 H14 H 0 1 N N N N N N 135.597 125.612 130.999 0.475  4.122  0.803  H14 A1BKS 48 
A1BKS H15 H15 H 0 1 N N N N N N 129.137 128.465 129.323 4.739  -0.945 3.389  H15 A1BKS 49 
A1BKS H16 H16 H 0 1 N N N N N N 127.789 128.423 131.403 6.594  -2.297 2.496  H16 A1BKS 50 
A1BKS H17 H17 H 0 1 N N N N N N 132.532 131.350 128.969 0.629  -0.149 1.097  H17 A1BKS 51 
A1BKS H18 H18 H 0 1 N N N N N N 133.899 131.338 127.804 0.702  1.590  0.724  H18 A1BKS 52 
A1BKS H19 H19 H 0 1 N N N N N N 133.061 133.716 129.541 -1.597 0.821  1.411  H19 A1BKS 53 
A1BKS H20 H20 H 0 1 N N N N N N 132.698 133.518 127.793 -1.556 1.525  -0.225 H20 A1BKS 54 
A1BKS H21 H21 H 0 1 N N N N N N 136.243 127.959 131.335 3.413  3.347  1.097  H21 A1BKS 55 
A1BKS H22 H22 H 0 1 N N N N N N 135.383 127.969 132.912 2.021  2.305  1.479  H22 A1BKS 56 
A1BKS H23 H23 H 0 1 N N N N N N 132.210 136.486 127.877 -4.553 0.582  1.706  H23 A1BKS 57 
A1BKS H24 H24 H 0 1 N N N N N N 133.260 127.506 131.788 1.255  2.560  -0.910 H24 A1BKS 58 
A1BKS H25 H25 H 0 1 N N N N N N 134.099 127.402 130.203 2.760  3.447  -1.252 H25 A1BKS 59 
A1BKS H26 H26 H 0 1 N N N N N N 135.472 138.507 131.024 -6.814 -1.542 -2.145 H26 A1BKS 60 
A1BKS H27 H27 H 0 1 N N N N N N 136.159 136.649 129.532 -4.609 -2.300 -1.425 H27 A1BKS 61 
A1BKS H28 H28 H 0 1 N N N N N N 130.389 138.526 129.129 -7.043 2.275  1.789  H28 A1BKS 62 
A1BKS H29 H29 H 0 1 N N N N N N 133.227 140.076 131.670 -8.828 0.406  -1.458 H29 A1BKS 63 
# 
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 
A1BKS O25 S23 DOUB N N 1  
A1BKS O24 S23 DOUB N N 2  
A1BKS S23 N20 SING N N 3  
A1BKS S23 C26 SING N N 4  
A1BKS N20 C19 SING N N 5  
A1BKS N20 C21 SING N N 6  
A1BKS C27 C26 DOUB Y N 7  
A1BKS C27 C28 SING Y N 8  
A1BKS C19 C18 SING N N 9  
A1BKS C26 C31 SING Y N 10 
A1BKS C18 C17 SING N N 11 
A1BKS O16 C15 DOUB N N 12 
A1BKS C21 C22 SING N N 13 
A1BKS C28 C34 SING Y N 14 
A1BKS C28 C29 DOUB Y N 15 
A1BKS C31 C30 DOUB Y N 16 
A1BKS C22 C17 SING N N 17 
A1BKS C34 N33 DOUB Y N 18 
A1BKS C17 C15 SING N N 19 
A1BKS C15 N4  SING N N 20 
A1BKS C11 C10 DOUB Y N 21 
A1BKS C11 C12 SING Y N 22 
A1BKS C29 C30 SING Y N 23 
A1BKS C29 N32 SING Y N 24 
A1BKS C10 C9  SING Y N 25 
A1BKS N33 N32 SING Y N 26 
A1BKS N4  C3  SING N N 27 
A1BKS N4  C5  SING N N 28 
A1BKS C3  C2  SING N N 29 
A1BKS C12 C13 DOUB Y N 30 
A1BKS C9  C5  SING N N 31 
A1BKS C9  C8  DOUB Y N 32 
A1BKS C5  C6  SING N N 33 
A1BKS C2  C1  SING N N 34 
A1BKS C13 C8  SING Y N 35 
A1BKS C13 F14 SING N N 36 
A1BKS C8  C7  SING N N 37 
A1BKS C6  C7  SING N N 38 
A1BKS C5  H1  SING N N 39 
A1BKS C6  H2  SING N N 40 
A1BKS C6  H3  SING N N 41 
A1BKS C7  H4  SING N N 42 
A1BKS C7  H5  SING N N 43 
A1BKS C10 H6  SING N N 44 
A1BKS C17 H7  SING N N 45 
A1BKS C21 H8  SING N N 46 
A1BKS C21 H9  SING N N 47 
A1BKS C22 H10 SING N N 48 
A1BKS C22 H11 SING N N 49 
A1BKS C1  H12 SING N N 50 
A1BKS C1  H13 SING N N 51 
A1BKS C1  H14 SING N N 52 
A1BKS C11 H15 SING N N 53 
A1BKS C12 H16 SING N N 54 
A1BKS C18 H17 SING N N 55 
A1BKS C18 H18 SING N N 56 
A1BKS C19 H19 SING N N 57 
A1BKS C19 H20 SING N N 58 
A1BKS C2  H21 SING N N 59 
A1BKS C2  H22 SING N N 60 
A1BKS C27 H23 SING N N 61 
A1BKS C3  H24 SING N N 62 
A1BKS C3  H25 SING N N 63 
A1BKS C30 H26 SING N N 64 
A1BKS C31 H27 SING N N 65 
A1BKS C34 H28 SING N N 66 
A1BKS N32 H29 SING N N 67 
# 
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 
A1BKS SMILES           ACDLabs              14.52   "Fc1cccc2c1CCC2N(CCC)C(=O)C1CCN(CC1)S(=O)(=O)c1cc2cn[NH]c2cc1"                                                                                                                            
A1BKS InChI            InChI                1.06    "InChI=1S/C25H29FN4O3S/c1-2-12-30(24-9-7-20-21(24)4-3-5-22(20)26)25(31)17-10-13-29(14-11-17)34(32,33)19-6-8-23-18(15-19)16-27-28-23/h3-6,8,15-17,24H,2,7,9-14H2,1H3,(H,27,28)/t24-/m1/s1" 
A1BKS InChIKey         InChI                1.06    ZAMIBFZZLIZYNL-XMMPIXPASA-N                                                                                                                                                               
A1BKS SMILES_CANONICAL CACTVS               3.385   "CCCN([C@@H]1CCc2c(F)cccc12)C(=O)C3CCN(CC3)[S](=O)(=O)c4ccc5[nH]ncc5c4"                                                                                                                   
A1BKS SMILES           CACTVS               3.385   "CCCN([CH]1CCc2c(F)cccc12)C(=O)C3CCN(CC3)[S](=O)(=O)c4ccc5[nH]ncc5c4"                                                                                                                     
A1BKS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCN([C@@H]1CCc2c1cccc2F)C(=O)C3CCN(CC3)S(=O)(=O)c4ccc5c(c4)cn[nH]5"                                                                                                                     
A1BKS SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCN(C1CCc2c1cccc2F)C(=O)C3CCN(CC3)S(=O)(=O)c4ccc5c(c4)cn[nH]5"                                                                                                                          
# 
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 
A1BKS "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1-(1H-indazole-5-sulfonyl)-N-propylpiperidine-4-carboxamide"                     
A1BKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{R})-4-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]-1-(1~{H}-indazol-5-ylsulfonyl)-~{N}-propyl-piperidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKS "Create component" 2024-12-09 RCSB 
A1BKS "Initial release"  2025-08-13 RCSB 
# 
