data_A1ELK
# 
_chem_comp.id                                    A1ELK 
_chem_comp.name                                  Linafexor 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H25 Cl2 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-08 
_chem_comp.pdbx_modified_date                    2025-11-13 
_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                        571.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELK 
_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        9LQ3 
_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 
A1ELK O    O1  O  0 1 Y N N N N N -14.963 6.760  -24.529 3.775  -1.428 2.598  O    A1ELK 1  
A1ELK C    C1  C  0 1 N N N N N N -16.387 8.362  -26.311 2.934  -4.492 1.869  C    A1ELK 2  
A1ELK N    N1  N  0 1 Y N N N N N -14.367 5.961  -23.519 4.380  -0.418 2.321  N    A1ELK 3  
A1ELK C1   C2  C  0 1 N N N N N N -16.890 8.123  -24.922 2.266  -3.164 1.507  C1   A1ELK 4  
A1ELK C2   C3  C  0 1 N N N N N N -17.564 7.499  -26.105 1.952  -3.838 2.843  C2   A1ELK 5  
A1ELK C3   C4  C  0 1 Y N N N N N -16.105 7.269  -24.028 3.121  -1.923 1.537  C3   A1ELK 6  
A1ELK C4   C5  C  0 1 Y N N N N N -16.255 6.807  -22.774 3.377  -1.094 0.501  C4   A1ELK 7  
A1ELK C5   C6  C  0 1 Y N N N N N -15.159 6.025  -22.473 4.224  -0.096 1.061  C5   A1ELK 8  
A1ELK C6   C7  C  0 1 Y N N N N N -14.820 5.271  -21.256 4.810  1.072  0.360  C6   A1ELK 9  
A1ELK C7   C8  C  0 1 Y N N N N N -13.853 5.721  -20.376 4.530  2.366  0.800  C7   A1ELK 10 
A1ELK C8   C9  C  0 1 Y N N N N N -13.543 5.029  -19.219 5.079  3.450  0.143  C8   A1ELK 11 
A1ELK C9   C10 C  0 1 Y N N N N N -14.223 3.871  -18.925 5.906  3.254  -0.949 C9   A1ELK 12 
A1ELK C10  C11 C  0 1 Y N N N N N -15.197 3.397  -19.771 6.187  1.974  -1.390 C10  A1ELK 13 
A1ELK C11  C12 C  0 1 Y N N N N N -15.492 4.108  -20.922 5.648  0.882  -0.738 C11  A1ELK 14 
A1ELK C12  C13 C  0 1 N N N N N N -17.353 7.118  -21.821 2.882  -1.201 -0.919 C12  A1ELK 15 
A1ELK C13  C14 C  0 1 N N N N N N -18.763 9.243  -19.227 -0.356 0.577  -0.289 C13  A1ELK 16 
A1ELK C14  C15 C  0 1 N N N N N N -17.429 9.527  -18.495 -0.498 -0.956 -0.188 C14  A1ELK 17 
A1ELK O1   O2  O  0 1 N N N N N N -16.822 7.480  -20.538 1.682  -0.439 -1.063 O1   A1ELK 18 
A1ELK C29  C16 C  0 1 N N R N N N -17.220 6.641  -19.448 1.126  -0.473 -2.379 C29  A1ELK 19 
A1ELK C30  C17 C  0 1 N N N N N N -18.736 6.664  -19.348 0.384  0.838  -2.653 C30  A1ELK 20 
A1ELK C31  C18 C  0 1 N N S N N N -19.243 7.914  -18.641 -0.832 0.927  -1.717 C31  A1ELK 21 
A1ELK C33  C19 C  0 1 N N R N N N -17.273 8.331  -17.559 -1.048 -1.393 -1.566 C33  A1ELK 22 
A1ELK C34  C20 C  0 1 N N N N N N -16.554 7.135  -18.171 0.153  -1.651 -2.490 C34  A1ELK 23 
A1ELK C35  C21 C  0 1 Y N N N N N -19.422 8.699  -16.361 -2.990 -0.031 -1.466 C35  A1ELK 24 
A1ELK C36  C22 C  0 1 Y N N N N N -18.833 9.677  -15.566 -3.226 1.068  -0.646 C36  A1ELK 25 
A1ELK C37  C23 C  0 1 Y N N N N N -19.592 10.408 -14.668 -4.453 1.229  -0.042 C37  A1ELK 26 
A1ELK C38  C24 C  0 1 Y N N N N N -20.955 10.159 -14.543 -5.463 0.287  -0.252 C38  A1ELK 27 
A1ELK C39  C25 C  0 1 Y N N N N N -21.527 9.177  -15.335 -5.224 -0.817 -1.076 C39  A1ELK 28 
A1ELK C40  C26 C  0 1 Y N N N N N -20.781 8.452  -16.232 -3.991 -0.971 -1.678 C40  A1ELK 29 
A1ELK C41  C27 C  0 1 N N N N N N -21.778 10.911 -13.591 -6.781 0.457  0.396  C41  A1ELK 30 
A1ELK C43  C28 C  0 1 N N N N N N -22.416 12.341 -12.051 -8.445 1.209  1.563  C43  A1ELK 31 
A1ELK F1   F1  F  0 1 N N N N N N -22.854 8.918  -15.232 -6.198 -1.730 -1.282 F1   A1ELK 32 
A1ELK N32  N2  N  0 1 N N N N N N -18.672 7.975  -17.291 -1.749 -0.187 -2.080 N32  A1ELK 33 
A1ELK N42  N3  N  0 1 N N N N N N -21.361 11.915 -12.763 -7.164 1.498  1.230  N42  A1ELK 34 
A1ELK N45  N4  N  0 1 N N N N N N -23.043 10.701 -13.420 -7.805 -0.337 0.288  N45  A1ELK 35 
A1ELK O44  O3  O  0 1 N N N N N N -23.471 11.614 -12.427 -8.747 0.062  0.934  O44  A1ELK 36 
A1ELK O46  O4  O  0 1 N N N N N N -22.511 13.201 -11.206 -9.176 1.859  2.285  O46  A1ELK 37 
A1ELK CL28 CL1 CL 0 0 N N N N N N -16.724 3.500  -21.973 6.009  -0.725 -1.289 CL28 A1ELK 38 
A1ELK CL1  CL2 CL 0 0 N N N N N N -12.992 7.178  -20.727 3.493  2.613  2.169  CL1  A1ELK 39 
A1ELK H1   H1  H  0 1 N N N N N N -15.432 7.920  -26.632 2.601  -5.384 1.340  H1   A1ELK 40 
A1ELK H2   H2  H  0 1 N N N N N N -16.507 9.352  -26.775 3.993  -4.468 2.130  H2   A1ELK 41 
A1ELK H3   H3  H  0 1 N N N N N N -17.424 8.963  -24.454 1.493  -3.183 0.739  H3   A1ELK 42 
A1ELK H4   H4  H  0 1 N N N N N N -18.560 7.847  -26.415 0.971  -4.301 2.955  H4   A1ELK 43 
A1ELK H5   H5  H  0 1 N N N N N N -17.485 6.415  -26.272 2.364  -3.385 3.745  H5   A1ELK 44 
A1ELK H6   H6  H  0 1 N N N N N N -12.775 5.395  -18.554 4.863  4.452  0.482  H6   A1ELK 45 
A1ELK H7   H7  H  0 1 N N N N N N -13.990 3.329  -18.021 6.333  4.105  -1.459 H7   A1ELK 46 
A1ELK H8   H8  H  0 1 N N N N N N -15.725 2.483  -19.541 6.832  1.828  -2.244 H8   A1ELK 47 
A1ELK H9   H9  H  0 1 N N N N N N -17.947 7.955  -22.215 3.641  -0.814 -1.599 H9   A1ELK 48 
A1ELK H10  H10 H  0 1 N N N N N N -17.996 6.233  -21.709 2.680  -2.245 -1.155 H10  A1ELK 49 
A1ELK H11  H11 H  0 1 N N N N N N -18.601 9.154  -20.311 -0.988 1.066  0.452  H11  A1ELK 50 
A1ELK H12  H12 H  0 1 N N N N N N -19.493 10.042 -19.030 0.685  0.871  -0.153 H12  A1ELK 51 
A1ELK H13  H13 H  0 1 N N N N N N -16.593 9.580  -19.208 0.472  -1.416 -0.003 H13  A1ELK 52 
A1ELK H14  H14 H  0 1 N N N N N N -17.485 10.467 -17.926 -1.201 -1.220 0.602  H14  A1ELK 53 
A1ELK H15  H15 H  0 1 N N N N N N -16.896 5.607  -19.635 1.927  -0.596 -3.108 H15  A1ELK 54 
A1ELK H16  H16 H  0 1 N N N N N N -19.159 6.634  -20.363 1.051  1.680  -2.467 H16  A1ELK 55 
A1ELK H17  H17 H  0 1 N N N N N N -19.068 5.779  -18.786 0.049  0.858  -3.690 H17  A1ELK 56 
A1ELK H18  H18 H  0 1 N N N N N N -20.342 7.900  -18.598 -1.315 1.903  -1.764 H18  A1ELK 57 
A1ELK H19  H19 H  0 1 N N N N N N -16.765 8.642  -16.634 -1.711 -2.255 -1.490 H19  A1ELK 58 
A1ELK H20  H20 H  0 1 N N N N N N -16.547 6.315  -17.438 -0.192 -1.743 -3.520 H20  A1ELK 59 
A1ELK H21  H21 H  0 1 N N N N N N -15.519 7.427  -18.404 0.656  -2.569 -2.189 H21  A1ELK 60 
A1ELK H22  H22 H  0 1 N N N N N N -17.773 9.868  -15.650 -2.446 1.797  -0.483 H22  A1ELK 61 
A1ELK H23  H23 H  0 1 N N N N N N -19.126 11.172 -14.064 -4.635 2.082  0.595  H23  A1ELK 62 
A1ELK H24  H24 H  0 1 N N N N N N -21.252 7.691  -16.836 -3.806 -1.823 -2.315 H24  A1ELK 63 
A1ELK H25  H25 H  0 1 N N N N N N -20.429 12.271 -12.699 -6.634 2.260  1.512  H25  A1ELK 64 
# 
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 
A1ELK C    C2  SING N N 1  
A1ELK C    C1  SING N N 2  
A1ELK C2   C1  SING N N 3  
A1ELK C1   C3  SING N N 4  
A1ELK O    C3  SING Y N 5  
A1ELK O    N   SING Y N 6  
A1ELK C3   C4  DOUB Y N 7  
A1ELK N    C5  DOUB Y N 8  
A1ELK C4   C5  SING Y N 9  
A1ELK C4   C12 SING N N 10 
A1ELK C5   C6  SING N N 11 
A1ELK CL28 C11 SING N N 12 
A1ELK C12  O1  SING N N 13 
A1ELK C6   C11 DOUB Y N 14 
A1ELK C6   C7  SING Y N 15 
A1ELK C11  C10 SING Y N 16 
A1ELK CL1  C7  SING N N 17 
A1ELK O1   C29 SING N N 18 
A1ELK C7   C8  DOUB Y N 19 
A1ELK C10  C9  DOUB Y N 20 
A1ELK C29  C30 SING N N 21 
A1ELK C29  C34 SING N N 22 
A1ELK C30  C31 SING N N 23 
A1ELK C13  C31 SING N N 24 
A1ELK C13  C14 SING N N 25 
A1ELK C8   C9  SING Y N 26 
A1ELK C31  N32 SING N N 27 
A1ELK C14  C33 SING N N 28 
A1ELK C34  C33 SING N N 29 
A1ELK C33  N32 SING N N 30 
A1ELK N32  C35 SING N N 31 
A1ELK C35  C40 DOUB Y N 32 
A1ELK C35  C36 SING Y N 33 
A1ELK C40  C39 SING Y N 34 
A1ELK C36  C37 DOUB Y N 35 
A1ELK C39  F1  SING N N 36 
A1ELK C39  C38 DOUB Y N 37 
A1ELK C37  C38 SING Y N 38 
A1ELK C38  C41 SING N N 39 
A1ELK C41  N45 DOUB N N 40 
A1ELK C41  N42 SING N N 41 
A1ELK N45  O44 SING N N 42 
A1ELK N42  C43 SING N N 43 
A1ELK O44  C43 SING N N 44 
A1ELK C43  O46 DOUB N N 45 
A1ELK C    H1  SING N N 46 
A1ELK C    H2  SING N N 47 
A1ELK C1   H3  SING N N 48 
A1ELK C2   H4  SING N N 49 
A1ELK C2   H5  SING N N 50 
A1ELK C8   H6  SING N N 51 
A1ELK C9   H7  SING N N 52 
A1ELK C10  H8  SING N N 53 
A1ELK C12  H9  SING N N 54 
A1ELK C12  H10 SING N N 55 
A1ELK C13  H11 SING N N 56 
A1ELK C13  H12 SING N N 57 
A1ELK C14  H13 SING N N 58 
A1ELK C14  H14 SING N N 59 
A1ELK C29  H15 SING N N 60 
A1ELK C30  H16 SING N N 61 
A1ELK C30  H17 SING N N 62 
A1ELK C31  H18 SING N N 63 
A1ELK C33  H19 SING N N 64 
A1ELK C34  H20 SING N N 65 
A1ELK C34  H21 SING N N 66 
A1ELK C36  H22 SING N N 67 
A1ELK C37  H23 SING N N 68 
A1ELK C40  H24 SING N N 69 
A1ELK N42  H25 SING N N 70 
# 
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 
A1ELK InChI            InChI                1.06  "InChI=1S/C28H25Cl2FN4O4/c29-21-2-1-3-22(30)24(21)25-20(26(38-33-25)14-4-5-14)13-37-18-10-15-6-7-16(11-18)35(15)17-8-9-19(23(31)12-17)27-32-28(36)39-34-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,32,34,36)/t15-,16+,18+" 
A1ELK InChIKey         InChI                1.06  CEEANZUSISGCJL-VQFNDLOPSA-N                                                                                                                                                                                                
A1ELK SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1C2=NOC(=O)N2)N3[C@H]4CC[C@@H]3C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7"                                                                                                                                        
A1ELK SMILES           CACTVS               3.385 "Fc1cc(ccc1C2=NOC(=O)N2)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7"                                                                                                                                             
A1ELK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C[C@H]5CC[C@@H](C4)N5c6ccc(c(c6)F)C7=NOC(=O)N7)Cl"                                                                                                                                     
A1ELK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5CCC(C4)N5c6ccc(c(c6)F)C7=NOC(=O)N7)Cl"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ELK 
_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        "3-[4-[(1~{S},5~{R})-3-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoranyl-phenyl]-4~{H}-1,2,4-oxadiazol-5-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 
A1ELK "Create component" 2025-02-08 PDBC 
A1ELK "Initial release"  2025-08-06 RCSB 
A1ELK "Modify name"      2025-11-13 PDBC 
# 
