data_A1LZK
# 
_chem_comp.id                                    A1LZK 
_chem_comp.name                                  "(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-(3-oxidanylideneprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        316.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZK 
_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        8YI8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1LZK C01 C1  C 0 1 N N N N N N -16.390 -10.785 -36.829 0.098  -0.063 1.981  C01 A1LZK 1  
A1LZK C02 C2  C 0 1 N N R N N N -17.235 -10.105 -35.737 0.499  0.003  0.506  C02 A1LZK 2  
A1LZK C03 C3  C 0 1 N N N N N N -18.145 -11.110 -35.044 1.949  -0.395 0.337  C03 A1LZK 3  
A1LZK C04 C4  C 0 1 N N N N N N -17.692 -11.942 -34.070 2.529  -1.645 0.667  C04 A1LZK 4  
A1LZK C07 C5  C 0 1 N N N N N N -19.356 -11.034 -35.650 2.583  0.677  -0.191 C07 A1LZK 5  
A1LZK C08 C6  C 0 1 N N N N N N -20.492 -12.027 -35.722 4.051  0.729  -0.527 C08 A1LZK 6  
A1LZK C09 C7  C 0 1 N N N N N N -21.408 -11.716 -36.899 4.222  1.005  -2.022 C09 A1LZK 7  
A1LZK C10 C8  C 0 1 N N N N N N -19.986 -13.458 -35.815 4.720  1.844  0.278  C10 A1LZK 8  
A1LZK C11 C9  C 0 1 N N N N N N -19.478 -9.773  -36.297 1.645  1.774  -0.388 C11 A1LZK 9  
A1LZK C12 C10 C 0 1 N N N N N N -18.259 -9.188  -36.351 0.420  1.427  0.004  C12 A1LZK 10 
A1LZK C13 C11 C 0 1 N N N N N N -16.299 -9.356  -34.752 -0.403 -0.908 -0.330 C13 A1LZK 11 
A1LZK C14 C12 C 0 1 N N R N N N -16.604 -8.211  -33.776 -1.868 -0.589 -0.031 C14 A1LZK 12 
A1LZK C15 C13 C 0 1 N N R N N N -17.753 -8.262  -32.735 -2.250 0.765  -0.654 C15 A1LZK 13 
A1LZK C16 C14 C 0 1 N N N N N N -19.170 -8.309  -33.256 -2.735 1.708  0.417  C16 A1LZK 14 
A1LZK C17 C15 C 0 1 N N N N N N -20.020 -9.245  -32.713 -3.674 1.238  1.435  C17 A1LZK 15 
A1LZK C18 C16 C 0 1 N N N N N N -19.610 -7.464  -34.186 -2.307 2.973  0.436  C18 A1LZK 16 
A1LZK C19 C17 C 0 1 N N N N N N -17.438 -7.106  -31.767 -3.384 0.482  -1.661 C19 A1LZK 17 
A1LZK C20 C18 C 0 1 N N N N N N -15.957 -6.805  -31.942 -3.201 -1.011 -2.030 C20 A1LZK 18 
A1LZK C21 C19 C 0 1 N N R N N N -15.426 -7.952  -32.798 -2.783 -1.647 -0.681 C21 A1LZK 19 
A1LZK C22 C20 C 0 1 N N N N N N -15.042 -9.162  -31.962 -2.013 -2.948 -0.918 C22 A1LZK 20 
A1LZK O05 O1  O 0 1 N N N N N N -18.442 -12.317 -33.180 1.765  -2.627 1.190  O05 A1LZK 21 
A1LZK O06 O2  O 0 1 N N N N N N -16.524 -12.321 -34.107 3.716  -1.834 0.479  O06 A1LZK 22 
A1LZK H1  H1  H 0 1 N N N N N N -15.649 -11.449 -36.360 0.822  0.490  2.579  H1  A1LZK 23 
A1LZK H2  H2  H 0 1 N N N N N N -17.046 -11.374 -37.487 -0.891 0.377  2.109  H2  A1LZK 24 
A1LZK H3  H3  H 0 1 N N N N N N -15.870 -10.018 -37.422 0.078  -1.104 2.306  H3  A1LZK 25 
A1LZK H6  H6  H 0 1 N N N N N N -21.084 -11.936 -34.799 4.514  -0.226 -0.279 H6  A1LZK 26 
A1LZK H7  H7  H 0 1 N N N N N N -21.767 -10.679 -36.821 5.284  1.043  -2.266 H7  A1LZK 27 
A1LZK H8  H8  H 0 1 N N N N N N -20.852 -11.841 -37.840 3.745  0.211  -2.596 H8  A1LZK 28 
A1LZK H9  H9  H 0 1 N N N N N N -22.267 -12.403 -36.887 3.758  1.960  -2.270 H9  A1LZK 29 
A1LZK H10 H10 H 0 1 N N N N N N -19.326 -13.670 -34.961 4.598  1.647  1.343  H10 A1LZK 30 
A1LZK H11 H11 H 0 1 N N N N N N -20.840 -14.151 -35.800 5.781  1.882  0.034  H11 A1LZK 31 
A1LZK H12 H12 H 0 1 N N N N N N -19.425 -13.588 -36.752 4.256  2.799  0.030  H12 A1LZK 32 
A1LZK H13 H13 H 0 1 N N N N N N -20.394 -9.351  -36.682 1.907  2.739  -0.796 H13 A1LZK 33 
A1LZK H15 H15 H 0 1 N N N N N N -18.053 -8.214  -36.770 -0.464 2.046  -0.031 H15 A1LZK 34 
A1LZK H17 H17 H 0 1 N N N N N N -15.891 -10.152 -34.112 -0.203 -0.744 -1.389 H17 A1LZK 35 
A1LZK H18 H18 H 0 1 N N N N N N -15.500 -8.956  -35.393 -0.199 -1.949 -0.079 H18 A1LZK 36 
A1LZK H19 H19 H 0 1 N N N N N N -16.742 -7.296  -34.371 -2.033 -0.564 1.046  H19 A1LZK 37 
A1LZK H20 H20 H 0 1 N N N N N N -17.602 -9.189  -32.162 -1.391 1.195  -1.170 H20 A1LZK 38 
A1LZK H21 H21 H 0 1 N N N N N N -19.617 -9.882  -31.939 -4.021 1.914  2.203  H21 A1LZK 39 
A1LZK H24 H24 H 0 1 N N N N N N -20.637 -7.512  -34.517 -2.634 3.641  1.219  H24 A1LZK 40 
A1LZK H25 H25 H 0 1 N N N N N N -18.940 -6.731  -34.610 -1.635 3.327  -0.331 H25 A1LZK 41 
A1LZK H26 H26 H 0 1 N N N N N N -18.040 -6.221  -32.020 -4.357 0.644  -1.197 H26 A1LZK 42 
A1LZK H27 H27 H 0 1 N N N N N N -17.647 -7.408  -30.730 -3.275 1.112  -2.545 H27 A1LZK 43 
A1LZK H28 H28 H 0 1 N N N N N N -15.448 -6.781  -30.967 -4.139 -1.439 -2.385 H28 A1LZK 44 
A1LZK H29 H29 H 0 1 N N N N N N -15.815 -5.842  -32.453 -2.416 -1.131 -2.776 H29 A1LZK 45 
A1LZK H30 H30 H 0 1 N N N N N N -14.552 -7.608  -33.370 -3.658 -1.831 -0.057 H30 A1LZK 46 
A1LZK H31 H31 H 0 1 N N N N N N -14.205 -8.899  -31.299 -1.564 -3.280 0.018  H31 A1LZK 47 
A1LZK H32 H32 H 0 1 N N N N N N -15.904 -9.478  -31.357 -2.697 -3.713 -1.285 H32 A1LZK 48 
A1LZK H33 H33 H 0 1 N N N N N N -14.739 -9.985  -32.626 -1.230 -2.777 -1.656 H33 A1LZK 49 
A1LZK H34 H34 H 0 1 N N N N N N -17.972 -12.899 -32.594 2.248  -3.442 1.383  H34 A1LZK 50 
A1LZK O23 O23 O 0 1 N N N N N N -21.291 -9.439  -33.052 -4.062 0.089  1.418  O23 A1LZK 51 
# 
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 
A1LZK C09 C08 SING N N 1  
A1LZK C01 C02 SING N N 2  
A1LZK C12 C11 DOUB N N 3  
A1LZK C12 C02 SING N N 4  
A1LZK C11 C07 SING N N 5  
A1LZK C10 C08 SING N N 6  
A1LZK C02 C03 SING N N 7  
A1LZK C02 C13 SING N N 8  
A1LZK C08 C07 SING N N 9  
A1LZK C07 C03 DOUB N N 10 
A1LZK C03 C04 SING N N 11 
A1LZK C13 C14 SING N N 12 
A1LZK C18 C16 DOUB N N 13 
A1LZK O06 C04 DOUB N N 14 
A1LZK C04 O05 SING N N 15 
A1LZK C14 C21 SING N N 16 
A1LZK C14 C15 SING N N 17 
A1LZK C16 C15 SING N N 18 
A1LZK C16 C17 SING N N 19 
A1LZK C21 C22 SING N N 20 
A1LZK C21 C20 SING N N 21 
A1LZK C15 C19 SING N N 22 
A1LZK C20 C19 SING N N 23 
A1LZK C01 H1  SING N N 24 
A1LZK C01 H2  SING N N 25 
A1LZK C01 H3  SING N N 26 
A1LZK C08 H6  SING N N 27 
A1LZK C09 H7  SING N N 28 
A1LZK C09 H8  SING N N 29 
A1LZK C09 H9  SING N N 30 
A1LZK C10 H10 SING N N 31 
A1LZK C10 H11 SING N N 32 
A1LZK C10 H12 SING N N 33 
A1LZK C11 H13 SING N N 34 
A1LZK C12 H15 SING N N 35 
A1LZK C13 H17 SING N N 36 
A1LZK C13 H18 SING N N 37 
A1LZK C14 H19 SING N N 38 
A1LZK C15 H20 SING N N 39 
A1LZK C17 H21 SING N N 40 
A1LZK C18 H24 SING N N 41 
A1LZK C18 H25 SING N N 42 
A1LZK C19 H26 SING N N 43 
A1LZK C19 H27 SING N N 44 
A1LZK C20 H28 SING N N 45 
A1LZK C20 H29 SING N N 46 
A1LZK C21 H30 SING N N 47 
A1LZK C22 H31 SING N N 48 
A1LZK C22 H32 SING N N 49 
A1LZK C22 H33 SING N N 50 
A1LZK O05 H34 SING N N 51 
A1LZK C17 O23 DOUB N N 52 
# 
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 
A1LZK InChI            InChI                1.06  "InChI=1S/C20H28O3/c1-12(2)15-8-9-20(5,18(15)19(22)23)10-17-13(3)6-7-16(17)14(4)11-21/h8-9,11-13,16-17H,4,6-7,10H2,1-3,5H3,(H,22,23)/t13-,16+,17-,20+/m1/s1" 
A1LZK InChIKey         InChI                1.06  CSCGDRYDSLORNR-UDUZWTERSA-N                                                                                                                                  
A1LZK SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H]2[C@H](C)CC[C@H]2C(=C)C=O)C=C1"                                                                                             
A1LZK SMILES           CACTVS               3.385 "CC(C)C1=C(C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2C(=C)C=O)C=C1"                                                                                                  
A1LZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C(=O)O)C(C)C)C)C(=C)C=O"                                                                                             
A1LZK SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC(C1CC2(C=CC(=C2C(=O)O)C(C)C)C)C(=C)C=O"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LZK 
_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        "(5~{R})-5-methyl-5-[[(1~{R},2~{R},5~{R})-2-methyl-5-(3-oxidanylideneprop-1-en-2-yl)cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZK "Create component" 2024-03-26 PDBJ 
A1LZK "Modify PCM"       2024-09-27 PDBE 
A1LZK "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LZK 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C17 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
