data_A1LZH
# 
_chem_comp.id                                    A1LZH 
_chem_comp.name                                  deoxysordaricin 
_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                     2024-03-22 
_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                     A1LZH 
_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 
A1LZH C01  C1  C 0 1 N N N N N N -36.558 -19.816 -24.432 -0.812 2.653  0.633  C01  A1LZH 1  
A1LZH C02  C2  C 0 1 N N R N N N -35.626 -19.922 -23.208 0.011  1.363  0.752  C02  A1LZH 2  
A1LZH C03  C3  C 0 1 N N N N N N -36.153 -18.883 -22.200 1.482  1.625  0.509  C03  A1LZH 3  
A1LZH C04  C4  C 0 1 N N R N N N -35.313 -18.818 -20.928 2.307  0.387  0.684  C04  A1LZH 4  
A1LZH C05  C5  C 0 1 N N R N N N -33.832 -18.780 -21.220 1.708  -0.751 -0.190 C05  A1LZH 5  
A1LZH C06  C6  C 0 1 N N N N N N -33.348 -18.635 -19.754 2.730  -1.864 0.123  C06  A1LZH 6  
A1LZH C07  C7  C 0 1 N N N N N N -34.254 -17.513 -19.211 4.080  -1.107 -0.053 C07  A1LZH 7  
A1LZH C08  C8  C 0 1 N N R N N N -35.528 -17.563 -20.065 3.772  0.385  0.256  C08  A1LZH 8  
A1LZH C09  C9  C 0 1 N N N N N N -35.688 -16.253 -20.831 4.000  1.240  -0.987 C09  A1LZH 9  
A1LZH C10  C10 C 0 1 N N R N N N -35.494 -21.353 -22.694 -0.283 0.600  2.079  C10  A1LZH 10 
A1LZH C11  C11 C 0 1 N N N N N N -34.420 -21.225 -21.612 0.315  -0.823 1.860  C11  A1LZH 11 
A1LZH C12  C12 C 0 1 N N S N N N -33.562 -20.039 -22.070 0.294  -1.009 0.315  C12  A1LZH 12 
A1LZH C13  C13 C 0 1 N N N N N N -32.080 -20.429 -22.072 -0.268 -2.348 -0.123 C13  A1LZH 13 
A1LZH C15  C14 C 0 1 N N S N N N -34.127 -19.800 -23.495 -0.569 0.217  -0.143 C15  A1LZH 14 
A1LZH C16  C15 C 0 1 N N N N N N -33.633 -18.532 -24.203 -0.638 0.487  -1.624 C16  A1LZH 15 
A1LZH C19  C16 C 0 1 N N N N N N -33.892 -21.043 -24.321 -1.929 0.057  0.555  C19  A1LZH 16 
A1LZH C20  C17 C 0 1 N N N N N N -32.811 -21.214 -25.391 -3.227 -0.306 -0.123 C20  A1LZH 17 
A1LZH C21  C18 C 0 1 N N N N N N -32.283 -22.646 -25.464 -4.241 -0.763 0.928  C21  A1LZH 18 
A1LZH C22  C19 C 0 1 N N N N N N -33.440 -20.841 -26.713 -3.775 0.915  -0.864 C22  A1LZH 19 
A1LZH C23  C20 C 0 1 N N N N N N -34.761 -22.008 -23.854 -1.783 0.299  1.846  C23  A1LZH 20 
A1LZH O14  O1  O 0 1 N N N N N N -31.262 -19.752 -21.501 -1.302 -2.394 -0.746 O14  A1LZH 21 
A1LZH O17  O2  O 0 1 N N N N N N -34.375 -17.666 -24.628 -0.257 1.545  -2.064 O17  A1LZH 22 
A1LZH O18  O3  O 0 1 N N N N N N -32.406 -18.363 -24.360 -1.124 -0.449 -2.454 O18  A1LZH 23 
A1LZH H013 H1  H 0 0 N N N N N N -36.239 -20.536 -25.200 -1.838 2.460  0.948  H013 A1LZH 24 
A1LZH H012 H2  H 0 0 N N N N N N -37.591 -20.040 -24.127 -0.375 3.422  1.270  H012 A1LZH 25 
A1LZH H011 H3  H 0 0 N N N N N N -36.509 -18.797 -24.842 -0.807 2.993  -0.402 H011 A1LZH 26 
A1LZH H031 H4  H 0 0 N N N N N N -37.185 -19.149 -21.927 1.596  2.026  -0.499 H031 A1LZH 27 
A1LZH H032 H5  H 0 0 N N N N N N -36.144 -17.893 -22.678 1.823  2.387  1.218  H032 A1LZH 28 
A1LZH H041 H6  H 0 0 N N N N N N -35.532 -19.705 -20.315 2.304  0.115  1.745  H041 A1LZH 29 
A1LZH H051 H7  H 0 0 N N N N N N -33.575 -17.876 -21.792 1.735  -0.517 -1.260 H051 A1LZH 30 
A1LZH H061 H8  H 0 0 N N N N N N -33.494 -19.570 -19.193 2.614  -2.215 1.144  H061 A1LZH 31 
A1LZH H062 H9  H 0 0 N N N N N N -32.288 -18.344 -19.713 2.646  -2.674 -0.596 H062 A1LZH 32 
A1LZH H071 H10 H 0 0 N N N N N N -34.494 -17.691 -18.152 4.817  -1.490 0.649  H071 A1LZH 33 
A1LZH H072 H11 H 0 0 N N N N N N -33.760 -16.536 -19.315 4.435  -1.210 -1.077 H072 A1LZH 34 
A1LZH H081 H12 H 0 0 N N N N N N -36.400 -17.715 -19.412 4.399  0.732  1.078  H081 A1LZH 35 
A1LZH H091 H13 H 0 0 N N N N N N -36.602 -16.294 -21.441 3.705  2.269  -0.779 H091 A1LZH 36 
A1LZH H092 H14 H 0 0 N N N N N N -35.760 -15.418 -20.118 5.055  1.212  -1.259 H092 A1LZH 37 
A1LZH H093 H15 H 0 0 N N N N N N -34.817 -16.102 -21.485 3.402  0.850  -1.811 H093 A1LZH 38 
A1LZH H101 H16 H 0 0 N N N N N N -36.431 -21.838 -22.382 -0.029 1.101  3.009  H101 A1LZH 39 
A1LZH H112 H17 H 0 0 N N N N N N -34.876 -21.021 -20.632 1.286  -0.954 2.301  H112 A1LZH 40 
A1LZH H111 H18 H 0 0 N N N N N N -33.816 -22.143 -21.551 -0.367 -1.565 2.316  H111 A1LZH 41 
A1LZH H131 H19 H 0 0 N N N N N N -31.764 -21.322 -22.592 0.257  -3.260 0.121  H131 A1LZH 42 
A1LZH H201 H20 H 0 0 N N N N N N -31.977 -20.530 -25.176 -3.051 -1.114 -0.834 H201 A1LZH 43 
A1LZH H213 H21 H 0 0 N N N N N N -31.825 -22.918 -24.502 -4.416 0.045  1.639  H213 A1LZH 44 
A1LZH H211 H22 H 0 0 N N N N N N -33.114 -23.333 -25.681 -5.178 -1.026 0.438  H211 A1LZH 45 
A1LZH H212 H23 H 0 0 N N N N N N -31.529 -22.719 -26.262 -3.850 -1.633 1.456  H212 A1LZH 46 
A1LZH H223 H24 H 0 0 N N N N N N -33.820 -19.810 -26.661 -3.891 1.742  -0.164 H223 A1LZH 47 
A1LZH H222 H25 H 0 0 N N N N N N -32.686 -20.914 -27.511 -3.081 1.202  -1.654 H222 A1LZH 48 
A1LZH H221 H26 H 0 0 N N N N N N -34.271 -21.528 -26.930 -4.743 0.670  -1.301 H221 A1LZH 49 
A1LZH H231 H27 H 0 0 N N N N N N -34.892 -23.012 -24.231 -2.553 0.289  2.597  H231 A1LZH 50 
A1LZH H1   H28 H 0 1 N N N N N N -32.254 -17.540 -24.810 -1.148 -0.230 -3.396 H1   A1LZH 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 
A1LZH C02 C01  SING N N 1  
A1LZH C04 C03  SING N N 2  
A1LZH C05 C04  SING N N 3  
A1LZH C06 C05  SING N N 4  
A1LZH C07 C06  SING N N 5  
A1LZH C08 C07  SING N N 6  
A1LZH C09 C08  SING N N 7  
A1LZH C03 C02  SING N N 8  
A1LZH C10 C02  SING N N 9  
A1LZH C11 C10  SING N N 10 
A1LZH C12 C11  SING N N 11 
A1LZH O14 C13  DOUB N N 12 
A1LZH C13 C12  SING N N 13 
A1LZH C15 C12  SING N N 14 
A1LZH O17 C16  DOUB N N 15 
A1LZH O18 C16  SING N N 16 
A1LZH C16 C15  SING N N 17 
A1LZH C19 C15  SING N N 18 
A1LZH C21 C20  SING N N 19 
A1LZH C22 C20  SING N N 20 
A1LZH C20 C19  SING N N 21 
A1LZH C23 C19  DOUB N N 22 
A1LZH C02 C15  SING N N 23 
A1LZH C04 C08  SING N N 24 
A1LZH C05 C12  SING N N 25 
A1LZH C10 C23  SING N N 26 
A1LZH C01 H013 SING N N 27 
A1LZH C01 H012 SING N N 28 
A1LZH C01 H011 SING N N 29 
A1LZH C03 H031 SING N N 30 
A1LZH C03 H032 SING N N 31 
A1LZH C04 H041 SING N N 32 
A1LZH C05 H051 SING N N 33 
A1LZH C06 H061 SING N N 34 
A1LZH C06 H062 SING N N 35 
A1LZH C07 H071 SING N N 36 
A1LZH C07 H072 SING N N 37 
A1LZH C08 H081 SING N N 38 
A1LZH C09 H091 SING N N 39 
A1LZH C09 H092 SING N N 40 
A1LZH C09 H093 SING N N 41 
A1LZH C10 H101 SING N N 42 
A1LZH C11 H112 SING N N 43 
A1LZH C11 H111 SING N N 44 
A1LZH C13 H131 SING N N 45 
A1LZH C20 H201 SING N N 46 
A1LZH C21 H213 SING N N 47 
A1LZH C21 H211 SING N N 48 
A1LZH C21 H212 SING N N 49 
A1LZH C22 H223 SING N N 50 
A1LZH C22 H222 SING N N 51 
A1LZH C22 H221 SING N N 52 
A1LZH C23 H231 SING N N 53 
A1LZH O18 H1   SING N N 54 
# 
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 
A1LZH InChI            InChI                1.06  "InChI=1S/C20H28O3/c1-11(2)16-7-13-8-19(10-21)15-6-5-12(3)14(15)9-18(13,4)20(16,19)17(22)23/h7,10-15H,5-6,8-9H2,1-4H3,(H,22,23)/t12-,13+,14-,15-,18-,19+,20-/m1/s1" 
A1LZH InChIKey         InChI                1.06  PREPDMQKKFKALX-JUZOJGAKSA-N                                                                                                                                         
A1LZH SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C)[C@]13C(O)=O"                                                                                          
A1LZH SMILES           CACTVS               3.385 "CC(C)C1=C[CH]2C[C]3(C=O)[CH]4CC[CH](C)[CH]4C[C]2(C)[C]13C(O)=O"                                                                                                    
A1LZH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C"                                                                                      
A1LZH SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)C"                                                                                                                    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZH "Create component" 2024-03-22 PDBJ 
A1LZH "Modify PCM"       2024-09-27 PDBE 
A1LZH "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LZH 
_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               C13 
_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      ? 
# 
