data_A1LZG
# 
_chem_comp.id                                    A1LZG 
_chem_comp.name                                  "(3aR,5R,5aR,8R,8aR,9aR)-5-methanoyl-8,9a-dimethyl-2-propan-2-yl-3,3a,4,5,5a,6,7,8,8a,9-decahydrocyclopenta[g]azulene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-21 
_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                        318.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZG 
_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        8YHM 
_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 
A1LZG C10 C1  C 0 1 N N R N N N -19.668 2.749 -16.061 -0.296 1.454  -0.221 C10 A1LZG 1  
A1LZG C11 C2  C 0 1 N N R N N N -20.049 4.200 -15.624 -0.420 -0.071 -0.480 C11 A1LZG 2  
A1LZG C01 C3  C 0 1 N N N N N N -16.710 7.305 -16.204 2.282  -2.738 1.853  C01 A1LZG 3  
A1LZG C02 C4  C 0 1 N N R N N N -16.664 6.176 -15.190 2.550  -2.234 0.433  C02 A1LZG 4  
A1LZG C03 C5  C 0 1 N N N N N N -15.289 5.494 -15.122 4.044  -1.855 0.269  C03 A1LZG 5  
A1LZG C04 C6  C 0 1 N N N N N N -15.386 4.272 -16.044 4.079  -0.337 -0.054 C04 A1LZG 6  
A1LZG C05 C7  C 0 1 N N R N N N -16.808 4.307 -16.648 2.744  0.181  0.515  C05 A1LZG 7  
A1LZG C06 C8  C 0 1 N N R N N N -17.348 2.949 -17.118 2.231  1.442  -0.221 C06 A1LZG 8  
A1LZG C07 C9  C 0 1 N N N N N N -18.070 3.083 -18.436 3.251  2.548  -0.143 C07 A1LZG 9  
A1LZG C09 C10 C 0 1 N N N N N N -18.220 2.257 -16.069 0.951  1.832  0.557  C09 A1LZG 10 
A1LZG C12 C11 C 0 1 N N N N N N -21.319 4.453 -16.417 -1.894 -0.368 -0.341 C12 A1LZG 11 
A1LZG C13 C12 C 0 1 N N N N N N -22.119 5.668 -16.207 -2.544 -1.597 -0.817 C13 A1LZG 12 
A1LZG C16 C13 C 0 1 N N N N N N -21.583 3.424 -17.254 -2.523 0.628  0.267  C16 A1LZG 13 
A1LZG C17 C14 C 0 1 N N N N N N -22.891 3.017 -17.894 -4.001 0.654  0.562  C17 A1LZG 14 
A1LZG C18 C15 C 0 1 N N N N N N -23.826 2.328 -16.911 -4.218 0.921  2.053  C18 A1LZG 15 
A1LZG C19 C16 C 0 1 N N N N N N -23.600 4.154 -18.615 -4.665 1.762  -0.257 C19 A1LZG 16 
A1LZG C20 C17 C 0 1 N N N N N N -20.312 2.597 -17.449 -1.558 1.734  0.625  C20 A1LZG 17 
A1LZG C21 C18 C 0 1 N N N N N N -20.396 4.260 -14.132 0.078  -0.428 -1.882 C21 A1LZG 18 
A1LZG C22 C19 C 0 1 N N N N N N -19.028 5.324 -15.888 0.370  -0.834 0.590  C22 A1LZG 19 
A1LZG C23 C20 C 0 1 N N R N N N -17.589 4.977 -15.507 1.789  -0.943 0.178  C23 A1LZG 20 
A1LZG O14 O1  O 0 1 N N N N N N -23.163 5.576 -15.589 -1.800 -2.602 -1.319 O14 A1LZG 21 
A1LZG O15 O2  O 0 1 N N N N N N -21.741 6.744 -16.640 -3.753 -1.707 -0.756 O15 A1LZG 22 
A1LZG H1  H1  H 0 1 N N N N N N -20.220 2.075 -15.390 -0.337 2.005  -1.161 H1  A1LZG 23 
A1LZG H2  H2  H 0 1 N N N N N N -16.023 8.106 -15.893 2.555  -1.965 2.571  H2  A1LZG 24 
A1LZG H3  H3  H 0 1 N N N N N N -16.407 6.924 -17.190 1.223  -2.977 1.960  H3  A1LZG 25 
A1LZG H4  H4  H 0 1 N N N N N N -17.734 7.703 -16.263 2.876  -3.633 2.039  H4  A1LZG 26 
A1LZG H5  H5  H 0 1 N N N N N N -16.919 6.570 -14.195 2.267  -2.992 -0.297 H5  A1LZG 27 
A1LZG H6  H6  H 0 1 N N N N N N -15.067 5.180 -14.091 4.584  -2.052 1.195  H6  A1LZG 28 
A1LZG H7  H7  H 0 1 N N N N N N -14.503 6.179 -15.474 4.486  -2.422 -0.549 H7  A1LZG 29 
A1LZG H8  H8  H 0 1 N N N N N N -15.238 3.346 -15.469 4.921  0.143  0.445  H8  A1LZG 30 
A1LZG H9  H9  H 0 1 N N N N N N -14.630 4.333 -16.841 4.129  -0.175 -1.131 H9  A1LZG 31 
A1LZG H10 H10 H 0 1 N N N N N N -16.799 4.992 -17.509 2.808  0.338  1.591  H10 A1LZG 32 
A1LZG H11 H11 H 0 1 N N N N N N -16.476 2.300 -17.289 1.998  1.209  -1.260 H11 A1LZG 33 
A1LZG H12 H12 H 0 1 N N N N N N -17.489 3.237 -19.333 3.562  2.929  0.818  H12 A1LZG 34 
A1LZG H15 H15 H 0 1 N N N N N N -18.220 1.176 -16.274 0.952  2.908  0.732  H15 A1LZG 35 
A1LZG H16 H16 H 0 1 N N N N N N -17.784 2.442 -15.076 0.945  1.314  1.517  H16 A1LZG 36 
A1LZG H19 H19 H 0 1 N N N N N N -22.643 2.270 -18.662 -4.441 -0.307 0.298  H19 A1LZG 37 
A1LZG H20 H20 H 0 1 N N N N N N -23.290 1.512 -16.405 -3.778 1.883  2.318  H20 A1LZG 38 
A1LZG H21 H21 H 0 1 N N N N N N -24.174 3.057 -16.164 -5.287 0.940  2.267  H21 A1LZG 39 
A1LZG H22 H22 H 0 1 N N N N N N -24.690 1.917 -17.454 -3.745 0.132  2.637  H22 A1LZG 40 
A1LZG H23 H23 H 0 1 N N N N N N -24.539 3.783 -19.052 -4.510 1.572  -1.319 H23 A1LZG 41 
A1LZG H24 H24 H 0 1 N N N N N N -23.822 4.959 -17.900 -5.734 1.781  -0.043 H24 A1LZG 42 
A1LZG H25 H25 H 0 1 N N N N N N -22.951 4.542 -19.414 -4.225 2.724  0.008  H25 A1LZG 43 
A1LZG H26 H26 H 0 1 N N N N N N -20.542 1.546 -17.678 -1.317 1.697  1.687  H26 A1LZG 44 
A1LZG H27 H27 H 0 1 N N N N N N -19.673 3.014 -18.242 -1.981 2.704  0.365  H27 A1LZG 45 
A1LZG H28 H28 H 0 1 N N N N N N -19.489 4.079 -13.537 1.063  0.010  -2.040 H28 A1LZG 46 
A1LZG H29 H29 H 0 1 N N N N N N -20.802 5.253 -13.890 0.142  -1.512 -1.980 H29 A1LZG 47 
A1LZG H30 H30 H 0 1 N N N N N N -21.147 3.491 -13.899 -0.617 -0.037 -2.625 H30 A1LZG 48 
A1LZG H31 H31 H 0 1 N N N N N N -19.051 5.563 -16.961 0.308  -0.299 1.538  H31 A1LZG 49 
A1LZG H32 H32 H 0 1 N N N N N N -19.333 6.208 -15.309 -0.051 -1.832 0.709  H32 A1LZG 50 
A1LZG H33 H33 H 0 1 N N N N N N -17.602 4.301 -14.639 1.752  -0.909 -0.911 H33 A1LZG 51 
A1LZG H34 H34 H 0 1 N N N N N N -23.571 6.432 -15.526 -2.273 -3.391 -1.619 H34 A1LZG 52 
A1LZG O1  O3  O 0 1 N N N N N N -19.416 3.018 -18.536 3.721  3.009  -1.156 O1  A1LZG 53 
# 
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 
A1LZG C19 C17 SING N N 1  
A1LZG C07 C06 SING N N 2  
A1LZG C17 C16 SING N N 3  
A1LZG C17 C18 SING N N 4  
A1LZG C20 C16 SING N N 5  
A1LZG C20 C10 SING N N 6  
A1LZG C16 C12 DOUB N N 7  
A1LZG C06 C05 SING N N 8  
A1LZG C06 C09 SING N N 9  
A1LZG C05 C04 SING N N 10 
A1LZG C05 C23 SING N N 11 
A1LZG O15 C13 DOUB N N 12 
A1LZG C12 C13 SING N N 13 
A1LZG C12 C11 SING N N 14 
A1LZG C13 O14 SING N N 15 
A1LZG C01 C02 SING N N 16 
A1LZG C09 C10 SING N N 17 
A1LZG C10 C11 SING N N 18 
A1LZG C04 C03 SING N N 19 
A1LZG C22 C11 SING N N 20 
A1LZG C22 C23 SING N N 21 
A1LZG C11 C21 SING N N 22 
A1LZG C23 C02 SING N N 23 
A1LZG C02 C03 SING N N 24 
A1LZG C10 H1  SING N N 25 
A1LZG C01 H2  SING N N 26 
A1LZG C01 H3  SING N N 27 
A1LZG C01 H4  SING N N 28 
A1LZG C02 H5  SING N N 29 
A1LZG C03 H6  SING N N 30 
A1LZG C03 H7  SING N N 31 
A1LZG C04 H8  SING N N 32 
A1LZG C04 H9  SING N N 33 
A1LZG C05 H10 SING N N 34 
A1LZG C06 H11 SING N N 35 
A1LZG C07 H12 SING N N 36 
A1LZG C09 H15 SING N N 37 
A1LZG C09 H16 SING N N 38 
A1LZG C17 H19 SING N N 39 
A1LZG C18 H20 SING N N 40 
A1LZG C18 H21 SING N N 41 
A1LZG C18 H22 SING N N 42 
A1LZG C19 H23 SING N N 43 
A1LZG C19 H24 SING N N 44 
A1LZG C19 H25 SING N N 45 
A1LZG C20 H26 SING N N 46 
A1LZG C20 H27 SING N N 47 
A1LZG C21 H28 SING N N 48 
A1LZG C21 H29 SING N N 49 
A1LZG C21 H30 SING N N 50 
A1LZG C22 H31 SING N N 51 
A1LZG C22 H32 SING N N 52 
A1LZG C23 H33 SING N N 53 
A1LZG O14 H34 SING N N 54 
A1LZG C07 O1  DOUB N N 55 
# 
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 
A1LZG InChI            InChI                1.06  "InChI=1S/C20H30O3/c1-11(2)16-8-14-7-13(10-21)15-6-5-12(3)17(15)9-20(14,4)18(16)19(22)23/h10-15,17H,5-9H2,1-4H3,(H,22,23)/t12-,13+,14-,15+,17-,20-/m1/s1" 
A1LZG InChIKey         InChI                1.06  WHZYJBLNTIYKIO-JXWLXEMXSA-N                                                                                                                               
A1LZG SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=C(C(O)=O)[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@H](C[C@@H]2C1)C=O"                                                                                  
A1LZG SMILES           CACTVS               3.385 "CC(C)C1=C(C(O)=O)[C]2(C)C[CH]3[CH](C)CC[CH]3[CH](C[CH]2C1)C=O"                                                                                           
A1LZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H](C[C@H]2C=O)CC(=C3C(=O)O)C(C)C)C"                                                                                   
A1LZG SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC2C1CC3(C(CC2C=O)CC(=C3C(=O)O)C(C)C)C"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1LZG 
_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~{a}~{R},5~{R},5~{a}~{R},8~{R},8~{a}~{R},9~{a}~{R})-5-methanoyl-8,9~{a}-dimethyl-2-propan-2-yl-3,3~{a},4,5,5~{a},6,7,8,8~{a},9-decahydrocyclopenta[g]azulene-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 
A1LZG "Create component" 2024-03-21 PDBJ 
A1LZG "Modify PCM"       2025-10-15 PDBJ 
A1LZG "Initial release"  2025-10-22 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1LZG LYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C07 NZ ? ? 
2 A1LZG LYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C20 NZ ? ? 
# 
